1197159-91-3|4-(4,6-Dimorpholino-1,3,5-triazin-2-yl)aniline| Ambeed

Structure of 1197159-91-3

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Quality Control of [ 1197159-91-3 ] Purity: 98% SDS Specification

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Product Details of [ 1197159-91-3 ]

CAS No. :	1197159-91-3
Formula :	C₁₇H₂₂N₆O₂
M.W :	342.40
SMILES Code :	NC1=CC=C(C2=NC(N3CCOCC3)=NC(N4CCOCC4)=N2)C=C1
MDL No. :	MFCD27921193
InChI Key :	OGMSQGCPVLGNIG-UHFFFAOYSA-N
Pubchem ID :	45379087

Safety of [ 1197159-91-3 ]

GHS Pictogram:
Signal Word:	Warning
Hazard Statements:	H302-H312-H332
Precautionary Statements:	P280

Computational Chemistry of [ 1197159-91-3 ] Show Less

Physicochemical Properties

Num. heavy atoms	25
Num. arom. heavy atoms	12
Fraction Csp3	0.47
Num. rotatable bonds	3
Num. H-bond acceptors	5.0
Num. H-bond donors	1.0
Molar Refractivity	101.12
TPSA ? Topological Polar Surface Area: Calculated from Ertl P. et al. 2000 J. Med. Chem.	89.63 Å²

Lipophilicity

Log P_o/w (iLOGP)? iLOGP: in-house physics-based method implemented from Daina A et al. 2014 J. Chem. Inf. Model.	3.01
Log P_o/w (XLOGP3)? XLOGP3: Atomistic and knowledge-based method calculated by XLOGP program, version 3.2.2, courtesy of CCBG, Shanghai Institute of Organic Chemistry	1.12
Log P_o/w (WLOGP)? WLOGP: Atomistic method implemented from Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.	0.04
Log P_o/w (MLOGP)? MLOGP: Topological method implemented from Moriguchi I. et al. 1992 Chem. Pharm. Bull. Moriguchi I. et al. 1994 Chem. Pharm. Bull. Lipinski PA. et al. 2001 Adv. Drug. Deliv. Rev.	0.5
Log P_o/w (SILICOS-IT)? SILICOS-IT: Hybrid fragmental/topological method calculated by FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com	0.93
Consensus Log P_o/w? Consensus Log P_o/w: Average of all five predictions	1.12

Water Solubility

Log S (ESOL):? ESOL: Topological method implemented from Delaney JS. 2004 J. Chem. Inf. Model.	-2.83
Solubility	0.512 mg/ml ; 0.00149 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Soluble
Log S (Ali)? Ali: Topological method implemented from Ali J. et al. 2012 J. Chem. Inf. Model.	-2.6
Solubility	0.869 mg/ml ; 0.00254 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Soluble
Log S (SILICOS-IT)? SILICOS-IT: Fragmental method calculated by FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com	-3.78
Solubility	0.0573 mg/ml ; 0.000167 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Soluble

Pharmacokinetics

GI absorption? Gatrointestinal absorption: according to the white of the BOILED-Egg	High
BBB permeant? BBB permeation: according to the yolk of the BOILED-Egg	No
P-gp substrate? P-glycoprotein substrate: SVM model built on 1033 molecules (training set) and tested on 415 molecules (test set) 10-fold CV: ACC=0.72 / AUC=0.77 External: ACC=0.88 / AUC=0.94	Yes
CYP1A2 inhibitor? Cytochrome P450 1A2 inhibitor: SVM model built on 9145 molecules (training set) and tested on 3000 molecules (test set) 10-fold CV: ACC=0.83 / AUC=0.90 External: ACC=0.84 / AUC=0.91	Yes
CYP2C19 inhibitor? Cytochrome P450 2C19 inhibitor: SVM model built on 9272 molecules (training set) and tested on 3000 molecules (test set) 10-fold CV: ACC=0.80 / AUC=0.86 External: ACC=0.80 / AUC=0.87	No
CYP2C9 inhibitor? Cytochrome P450 2C9 inhibitor: SVM model built on 5940 molecules (training set) and tested on 2075 molecules (test set) 10-fold CV: ACC=0.78 / AUC=0.85 External: ACC=0.71 / AUC=0.81	No
CYP2D6 inhibitor? Cytochrome P450 2D6 inhibitor: SVM model built on 3664 molecules (training set) and tested on 1068 molecules (test set) 10-fold CV: ACC=0.79 / AUC=0.85 External: ACC=0.81 / AUC=0.87	Yes
CYP3A4 inhibitor? Cytochrome P450 3A4 inhibitor: SVM model built on 7518 molecules (training set) and tested on 2579 molecules (test set) 10-fold CV: ACC=0.77 / AUC=0.85 External: ACC=0.78 / AUC=0.86	No
Log Kp (skin permeation)? Skin permeation: QSPR model implemented from Potts RO and Guy RH. 1992 Pharm. Res.	-7.59 cm/s

Druglikeness

Lipinski? Lipinski (Pfizer) filter: implemented from Lipinski CA. et al. 2001 Adv. Drug Deliv. Rev. MW ≤ 500 MLOGP ≤ 4.15 N or O ≤ 10 NH or OH ≤ 5	0.0
Ghose? Ghose filter: implemented from Ghose AK. et al. 1999 J. Comb. Chem. 160 ≤ MW ≤ 480 -0.4 ≤ WLOGP ≤ 5.6 40 ≤ MR ≤ 130 20 ≤ atoms ≤ 70	None
Veber? Veber (GSK) filter: implemented from Veber DF. et al. 2002 J. Med. Chem. Rotatable bonds ≤ 10 TPSA ≤ 140	0.0
Egan? Egan (Pharmacia) filter: implemented from Egan WJ. et al. 2000 J. Med. Chem. WLOGP ≤ 5.88 TPSA ≤ 131.6	0.0
Muegge? Muegge (Bayer) filter: implemented from Muegge I. et al. 2001 J. Med. Chem. 200 ≤ MW ≤ 600 -2 ≤ XLOGP ≤ 5 TPSA ≤ 150 Num. rings ≤ 7 Num. carbon > 4 Num. heteroatoms > 1 Num. rotatable bonds ≤ 15 H-bond acc. ≤ 10 H-bond don. ≤ 5	0.0
Bioavailability Score? Abbott Bioavailability Score: Probability of F > 10% in rat implemented from Martin YC. 2005 J. Med. Chem.	0.55

Medicinal Chemistry

PAINS? Pan Assay Interference Structures: implemented from Baell JB. & Holloway GA. 2010 J. Med. Chem.	0.0 alert
Brenk? Structural Alert: implemented from Brenk R. et al. 2008 ChemMedChem	1.0 alert: heavy_metal
Leadlikeness? Leadlikeness: implemented from Teague SJ. 1999 Angew. Chem. Int. Ed. 250 ≤ MW ≤ 350 XLOGP ≤ 3.5 Num. rotatable bonds ≤ 7	No; 1 violation:MW<0.0
Synthetic accessibility? Synthetic accessibility score: from 1 (very easy) to 10 (very difficult) based on 1024 fragmental contributions (FP2) modulated by size and complexity penaties, trained on 12'782'590 molecules and tested on 40 external molecules (r² = 0.94)	2.75

Application In Synthesis of [ 1197159-91-3 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

Downstream synthetic route of [ 1197159-91-3 ]

[ 1197159-91-3 ] Synthesis Path-Downstream 1~35

Yield	Reaction Conditions	Operation in experiment
77%	With tetrakis(triphenylphosphine) palladium(0); sodium carbonate; In 1,4-dioxane; water; at 90℃; for 4h;	General procedure: To a solution of 500 mg (1.75 mmol) of the compound prepared in step 1) of Example 6 and 290 mg (2.10 mmol) of 4-hydroxyphenylboronic acid,Dioxane: distilled water (5: 1 (volume ratio)) mixed solvent (15 ml), and 2.6 ml of a 2N aqueous sodium carbonate solutionMmol) and tetrakis (triphenylphosphine) palladium (0) (40 mg, 0.04 mmol) were added and the mixture was stirred at 90 C for 4 hours. reactionAfter the completion of the reaction, the resulting reaction mixture was cooled to room temperature, and then the celite-filled filter was washed with ethyl acetate,The filtrate was filtered and the resulting filtrate was washed with saturated brine. The resulting organic layer was dried over anhydrous sodium sulfate,Pressure filtration and vacuum distillation. The resulting solid was dissolved in a mixed solvent of ethyl acetate: dichloromethane (1: 1 (volume ratio)) 10And the mixture was stirred at room temperature for 30 minutes. The resulting mixture was washed with ethyl acetate and filtered under reduced pressure.The resulting solid was dried under reduced pressure to give 400 mg (yield: 67%) of the title compound.

2
[ 7597-22-0 ]
[ 214360-73-3 ]
[ 1197159-91-3 ]

Yield	Reaction Conditions	Operation in experiment
88%	With sodium carbonate;tetrakis(triphenylphosphine) palladium(0); In 1,2-dimethoxyethane; water; for 5h;Reflux;	The mixture of 2-chloro-4,6-dimorpholin-4-yl-[1,3,5]triazine (2, 30 g, 0.105 mol) 4-aminophenylboronic acid pinacol ester (3, 25.7 g, 0.117 mol, Boron Molecular), sodium carbonate (23 g , 0.21 mol) and tetrakistriphenylphosphine palladium (1 g, O.deltawt % Aldrich) in water (150 ml) and dimethoxyethane (DME, 450 ml) was heated at reflux for 5 hours. The reaction mix was cooled to the room temperature and filtered through paper filter. The layers of the filtrate were separated, the organic layer was washed with brine and concentrated. The residue was dissolved in methylene chloride, washed with brine, dried over sodium sulfate and concentrated. The solids were triturated with diethyl ether, filtered, and air dried to give the beige solids (31.5 g, 0.092 mol). Yield 88%; Mass: 343.1 (M+H)+.
83%	With sodium carbonate;tetrakis(triphenylphosphine) palladium(0); In 1,2-dimethoxyethane; water; for 24h;Reflux;	A mixture of 2-chloro-4,6-di-morpholin-4-yl-[1,3,5]triazine (1.4 g, 4.9 mmoles), a catalytic amount of tetrakis(triphenylphosphine)palladium(0) (70 mg, 0.061 mmoles), sodium carbonate solution 2 M (3 mL), 4-aminophenylboronic acid pinacol ester (1.6 g, 7.3 mmoles) and DME (100 mL) was refluxed for 24 hours. The solvent was evaporated, and the residue was dissolved in methylene chloride and filtered through Celite. The filtrate was washed with water (200 mL) and the organic layer was dried with magnesium sulfate. This was filtered and the solvent was evaporated. The residue was purified by Silica gel column chromatography and eluted with Ethyl acetate/hexanes (1:1) to give 1.40 g, (83% yield) of 4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)aniline as an amorphous solid. (M+H) 343.
83%	With tetrakis(triphenylphosphine) palladium(0); sodium carbonate; In 1,2-dimethoxyethane; for 24h;Reflux;	A mixture of 2-chloro-4,6-di-morpholin-4-yl-[1,3,5]triazine (1.4 g, 4.9 mmoles), a catalytic amount of tetrakis(triphenylphosphine)palladium(0) (70 mg, 0.061 mmoles), sodium carbonate solution 2 M (3 mL), 4-aminophenylboronic acid pinacol ester (1.6 g, 7.3 mmoles) and DME (100 mL) was refluxed for 24 hours. The solvent was evaporated, and the residue was dissolved in methylene chloride and filtered through Celite. The filtrate was washed with water (200 mL) and the organic layer was dried with magnesium sulfate. This was filtered and the solvent was evaporated. The residue was purified by Silica gel column chromatography and eluted with Ethyl acetate/hexanes (1:1) to give 1.40 g, (83% yield) of 4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)aniline as an amorphous solid. (M+H) 343.

76%	With tetrakis(triphenylphosphine) palladium(0); sodium carbonate; In 1,2-dimethoxyethane; water; for 5h;Inert atmosphere; Reflux;	4-(4-chloro-6-morpholino-l,3,5-triazin-2-yl)morpholine (7 g, 24.50 mmol), 4-(4,4,5,5-tetramethyl-l,3,2-dioxaborolan-2-yl)aniline (6.00 g, 27.37 mmol), sodium carbonate (5.37 g, 50.71 mmol), and Tetrakis (233.33 mg, 201.92 umol) were charged in a round bottom flask and dissolved in a mixture of water (30.62 mL) and DME (91.87 mL) under a nitrogen atmosphere. The reaction was heated to reflux for 5 hours and cooled to room temperature. Two layers were visible and the organic layer was collected, washed with brine (1 x 25 mL), and dried over anhydrous sodium sulfate. The solvent was evaporated, and the remaining residue was resuspended in DCM (100 mL) and washed with brine (2 x 50 mL) before being dried over anhydrous sodium sulfate and concentrated under reduced pressure. The remaining solid was triterated with MTBE (50 mL) and filtered to give 6.4 g of Compound 17A (76%) as an off-white solid (M+H = 343.2)
73.5%	With tetrakis(triphenylphosphine) palladium(0); sodium carbonate; In 1,2-dimethoxyethane; for 24h;Reflux; Inert atmosphere;	Synthetic method: 4,4'-(6-chloro-1,3,5-triazine-2,4-diyl)bismorpholine (3.0 g, 10.52 mmol) was dissolved in DME (30 mL) and added sequentially. Pd(PPh3)4 (0.12g, 0.10mmol), 2.0M Na2CO3 solution (6.40mL) and 4-aminoPhenylboronic acid pinacol ester (3.46 g, 15.78 mmol) was refluxed for 24 h under N2. Evaporate the solvent under reduced pressure and dissolve the residueIn CH 2 Cl 2 (50 mL), it was washed twice with water (50 mL×2), once with saturated NaCl (30 mL), and dried over anhydrous Na 2 SO 4 . Steaming under reduced pressureThe solvent and the residue were separated by column chromatography, eluent: EA/PE = 1/1 to give the desired product 2.65 g, yield: 73.50%.
52%	With tetrakis(triphenylphosphine) palladium(0); In 1,4-dioxane; water; at 110℃; for 24h;Inert atmosphere;	General procedure: A mixture of compound 7a (5 mmol), 4-aminophenylboronic acid pinacol ester (10 mmol), Pd(Ph3P)4 (0.1 mmol), Na2CO3 (10 mmol) in 1,4-dioxane/H2O (20 mL) was stirred at 110 C for 24 h under Ar. The reaction mixture was filtered through celite. The filtrate was concentrated in vacuo and then extracted with EtOAc. The organic layer was evaporated to give a residue, which was purified by chromatography (petroleum ether/EtOAc, 5:1) to give pure product as a yellow solid, yield 59%.

References: [1]Patent: WO2010/96619,2010,A1 .Location in patent: Page/Page column 27-28.
[2]Patent: US2009/291079,2009,A1 .Location in patent: Page/Page column 37.
[3]Journal of Medicinal Chemistry,2010,vol. 53,p. 2636 - 2645.
[4]Patent: US2017/119778,2017,A1 .Location in patent: Paragraph 0929.
[5]Patent: WO2020/56205,2020,A1 .Location in patent: Paragraph 0309; 0315.
[6]Patent: CN108191837,2018,A .Location in patent: Paragraph 0179; 0180.
[7]European Journal of Medicinal Chemistry,2017,vol. 141,p. 721 - 733.

3
[ 504-24-5 ]
[ 32315-10-9 ]
[ 1197159-91-3 ]
[ 1197159-90-2 ]

Yield	Reaction Conditions	Operation in experiment
36%		To a mixture of <strong>[1197159-91-3]4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)aniline</strong> (0.20 g 0.40 mmoles) in methylene chloride (80 mL) at 0 C. was added triphosgene (0.25 mg, 0.84 mmoles) and triethylamine (3 mL). The mixture was stirred for 20 minutes at 0 C. and 4-amino pyridine (0.10 g 0.83 mmoles) was added to the reaction mixture and stirred for another 2 hours at room temperature. The solvent was evaporated and the residue was submitted to the HPLC using acetonitrile/TFA as mobile phase to give 98.2 mg (36% yield) of 1-[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]-3-pyridin-4-ylurea. (M+H)=463.3.
36%		To a mixture of <strong>[1197159-91-3]4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)aniline</strong> (0.20 g 0.40 mmoles) in methylene chloride (80 mL) at 0 C. was added triphosgene (0.25 mg, 0.84 mmoles) and triethylamine (3 mL). The mixture was stirred for 20 minutes at 0 C. and 4-amino pyridine (0.10 g 0.83 mmoles) was added to the reaction mixture and stirred for another 2 hours at room temperature. The solvent was evaporated and the residue was submitted to the HPLC using acetonitrile/ TFA as mobile phase to give 98.2 mg (36% yield) of 1-[4-(4,6-dimophorlin-4-yl-1,3,5-triazin-2-yl)phenyl]-3-pyridin-4-ylurea. (M+H)=463.3.

References: [1]Patent: US2009/291079,2009,A1 .Location in patent: Page/Page column 37.
[2]Patent: US2017/119778,2017,A1 .Location in patent: Paragraph 0930.

4
[ 1197159-91-3 ]
[ 103-71-9 ]
[ 1197159-93-5 ]

References: [1]Journal of Medicinal Chemistry,2010,vol. 53,p. 2636 - 2645.

5
[ 1197159-91-3 ]
[ 59025-55-7 ]
[ 1197160-00-1 ]

References: [1]Journal of Medicinal Chemistry,2010,vol. 53,p. 2636 - 2645.

6
[ 1197159-91-3 ]
[ 109-90-0 ]
[ 1197160-01-2 ]

References: [1]Journal of Medicinal Chemistry,2010,vol. 53,p. 2636 - 2645.

7
[ 1197159-91-3 ]
[ 1195-45-5 ]
[ 1197159-96-8 ]

References: [1]Journal of Medicinal Chemistry,2010,vol. 53,p. 2636 - 2645.

8
[ 1197159-91-3 ]
[ 104-12-1 ]
[ 1197159-98-0 ]

References: [1]Journal of Medicinal Chemistry,2010,vol. 53,p. 2636 - 2645.

9
[ 1197159-91-3 ]
[ 622-58-2 ]
[ 1197159-95-7 ]

References: [1]Journal of Medicinal Chemistry,2010,vol. 53,p. 2636 - 2645.

10
[ 381-73-7 ]
[ 1197159-91-3 ]
N-[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]-2,2-difluoroacetamide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
46%	With O-(1H-benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium hexafluorophosphate; N-ethyl-N,N-diisopropylamine; In N,N-dimethyl-formamide; at 60℃; for 16h;	To a mixture of 2, 2-difluoroacetic acid (20 mg, 0.21 mmol), HBTU (76 mg, 0.2 mmol), and DIEA (52 mg, 0.40 mmol) in 2 mL of DMF was added 4-(4,6-dimorpholino-1,3,5-triazin-2-yl) aniline (40 mg, 0.12 mmol). The reaction was stirred at 60 C. 16 hr. Then the reaction mixture was cooled to room temperature and purified by reverse phase chromatography to give N-[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]-2, 2-difluoroacetamide (23 mg, 46% yield). HPLC: Rt=2.19 min; MS 421 [M+H].

References: [1]Patent: US2017/119778,2017,A1 .Location in patent: Paragraph 1817.

11
[ 1197159-91-3 ]
[ 15268-31-2 ]
[ 1197159-92-4 ]

Yield	Reaction Conditions	Operation in experiment
56%	With dmap; In dichloromethane; at 20℃; for 48h;	To a stirred mixture of <strong>[1197159-91-3]4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)aniline</strong> (140 mg, 0.40 mmoles) and a catalytic amount of dimethylaminopyridine (DMAP) in methylene chloride 100 (mL), was added a small excess of aryl isocyanate (0.61 mmoles). The mixture was stirred at room temperature for 48 hours. The reaction mixture was concentrated to half of its original volume and the separated precipitate was collected by filtration and washed with methanol (15 ml) and then with diethyl ether. In some cases the crude product obtained was purified by Silica gel column chromatography by eluting it with appropriate solvents, depending upon the polarity of the products.The following compounds were prepared according to Procedure A:Example 2Preparation of 1-[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]-3-pyridin-3-ylureaStarting from <strong>[1197159-91-3]4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)aniline</strong> (0.08 g 0.23 mmoles) and 3-pyridyl isocyanate (30 mg, 0.25 mmoles) the title compound was isolated as a white solid. The product was purified by Silica gel column chromatography by eluting it with 10% MeOH: ethyl acetate. Yield; 60 mg (56%); (M+H)=463.5.
56%	With dmap; In dichloromethane; at 20℃; for 48h;	General procedure: To a stirred mixture of <strong>[1197159-91-3]4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)aniline</strong> (140 mg, 0.40 mmoles) and a catalytic amount of dimethylaminopyridine (DMAP) in methylene chloride 100 (mL), was added a small excess of aryl isocyanate (0.61 mmoles). The mixture was stirred at room temperature for 48 hours. The reaction mixture was concentrated to half of its original volume and the separated precipitate was collected by filtration and washed with methanol (15 ml) and then with diethyl ether. In some cases the crude product obtained was purified by Silica gel column chromatography by eluting it with appropriate solvents, depending upon the polarity of the products.

References: [1]Patent: US2009/291079,2009,A1 .Location in patent: Page/Page column 37.
[2]Journal of Medicinal Chemistry,2010,vol. 53,p. 2636 - 2645.
[3]Patent: US2017/119778,2017,A1 .Location in patent: Paragraph 0931; 0933-0934.

12
[ 2048-57-9 ]
[ 1197159-91-3 ]
[ 1197159-94-6 ]

References: [1]Journal of Medicinal Chemistry,2010,vol. 53,p. 2636 - 2645.

13
[ 32315-10-9 ]
[ 1197159-91-3 ]
C₁₈H₂₀N₆O₃ [ No CAS ]

References: [1]Journal of Medicinal Chemistry,2010,vol. 53,p. 2636 - 2645.

14
[ 1197159-91-3 ]
[ 624-83-9 ]
[ 1197165-55-1 ]

References: [1]Journal of Medicinal Chemistry,2010,vol. 53,p. 2636 - 2645.

15
[ 1197159-91-3 ]
[ 23138-53-6 ]
[ 1197160-55-6 ]

Yield	Reaction Conditions	Operation in experiment
90%	In dichloromethane; at 20℃; for 5h;Product distribution / selectivity;	The mixture of 4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl) aniline (4, 49 g, 0.14 mol) and methyl-4-isocyanato benzoate (5, 27.5 g, 0.15 mol) in dichloromethane (700 ml) was stirred at room temperature for 5 hours. To the reaction mixture was added ethyl ether (200 ml) and the solids were filtered. The cake was washed with 1 :1 dichloromethane/ether (200 ml) and ether. methyl 4-(3-(4-(4,6-dimorpholino-1,3,5- triazine-2-yl)ureido)benzoate was obtained as beige solids in 90 % yield (66 g, 0.12 mol); HPLC: 97 % product and 3 % of 4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl) aniline.
79%	In dichloromethane; at 20℃; for 4h;	17A (2.17 g, 6.33 mmol) and methyl 4-isocyanatobenzoate (1.18 g, 6.65 mmol) were charged in a round bottom flask and dissolved in DCM (31.64 mL). The reaction stirred at room temperature for 4 hours. The product was precipitated with the addition of MTBE (50 mL), and the solid was isolated by vacuum filtration. The powder cake was washed with a 1 : 1 DCM/MTBE (50 mL) before it was dried under vacuum. 2.59 g of Compound 17B (79%) was obtained as an off-white solid (M+H = 520.3).

References: [1]Patent: WO2010/96619,2010,A1 .Location in patent: Page/Page column 28.
[2]Patent: WO2020/56205,2020,A1 .Location in patent: Paragraph 0309; 0316.
[3]Journal of Medicinal Chemistry,2010,vol. 53,p. 2636 - 2645.

16
[ 54049-24-0 ]
[ 1197159-91-3 ]
C₂₅H₃₆N₆O₄ [ No CAS ]

References: [1]Bulletin of the Korean Chemical Society,2016,vol. 37,p. 42 - 47.

17
[ 7597-22-0 ]
[ 89415-43-0 ]
[ 1197159-91-3 ]

References: [1]Bulletin of the Korean Chemical Society,2016,vol. 37,p. 42 - 47.

18
[ 1197159-91-3 ]
N-(4-(4,6-dimorpholino-1,3,5-triazin-2-yl)phenyl)-N-hydroxyheptanediamide [ No CAS ]

References: [1]Bulletin of the Korean Chemical Society,2016,vol. 37,p. 42 - 47.

19
[ 1197159-91-3 ]
N-(4-(4,6-dimorpholino-1,3,5-triazin-2-yl)phenyl)-N-hydroxyoctanediamide [ No CAS ]

References: [1]Bulletin of the Korean Chemical Society,2016,vol. 37,p. 42 - 47.

20
[ 1197159-91-3 ]
N-(4-(4,6-dimorpholino-1,3,5-triazin-2-yl)phenyl)-N-hydroxynonanediamide [ No CAS ]

References: [1]Bulletin of the Korean Chemical Society,2016,vol. 37,p. 42 - 47.

21
[ 20291-40-1 ]
[ 1197159-91-3 ]
C₂₅H₃₄N₆O₅ [ No CAS ]

References: [1]Bulletin of the Korean Chemical Society,2016,vol. 37,p. 42 - 47.

22
[ 3946-32-5 ]
[ 1197159-91-3 ]
C₂₆H₃₆N₆O₅ [ No CAS ]

References: [1]Bulletin of the Korean Chemical Society,2016,vol. 37,p. 42 - 47.

23
[ 2104-19-0 ]
[ 1197159-91-3 ]
C₂₇H₃₈N₆O₅ [ No CAS ]

References: [1]Bulletin of the Korean Chemical Society,2016,vol. 37,p. 42 - 47.

24
[ 29823-18-5 ]
[ 1197159-91-3 ]
7-((4-(4,6-dimorpholino-1,3,5-triazin-2-yl)phenyl)amino)-N-hydroxyheptanamide [ No CAS ]

References: [1]Patent: KR2016/38598,2016,A .

25
[ 29823-18-5 ]
[ 1197159-91-3 ]
ethyl 7-((4-(4,6-dimorpholino-1,3,5-triazin-2-yl)phenyl)amino)heptanoate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
27%		100 mg (0.29 mmol) of the compound prepared in step 1) of Example 9 was dissolved in 8 ml of N, N-dimethylformamide,After adding 23 mg (0.58 mmol) of 60% sodium hydride at 0 C and stirring at room temperature for 30 minutes, ethyl-7-bromoheptanoic acid68 [mu] l (0.35 mmol) of TEA were added. After stirring the reaction mixture at 100 & lt; 0 & gt; C for 8 hours, when the reaction is complete,Cool the mixture to room temperature. The resulting reaction mixture was added with distilled water and extracted with ethyl acetate. Separated into resultsThe organic layer was dried over anhydrous sodium sulfate and then filtered under reduced pressure and distilled under reduced pressure. The resulting residue was purified by column chromatography(Ethyl acetate: hexane = 1: 1 (volume ratio)) to obtain the title compound (40 mg, Yield 27%).

References: [1]Patent: KR2016/38598,2016,A .Location in patent: Paragraph 0196; 0197.

26
[ 3946-32-5 ]
[ 1197159-91-3 ]
ethyl 8-((4-(4,6-dimorpholino-1,3,5-triazin-2-yl)phenyl)amino)-8-oxooctanoate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
58%	With benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; In N,N-dimethyl-formamide; at 20℃; for 16h;	100 mg (0.29 mmol) of the compound prepared in the above step 1) was dissolved in 10 ml of N, N-dimethylformamide, N- (3-Methylaminopropyl) -N'-ethylcarbodiimide hydrochloride (112 mg, 0.58 mmol), N-hydroxybenzotriazole (20 mg)(0.15 mmol),N, N-diisopropylamine152 [mu] l (0.88 mmol)AndMonomethylSUBERATE63 [mu] l (0.35 mmol) ofAfter that,At room temperatureStir for 16 hours. When the reaction is complete, the resulting reaction mixture is diluted with ethyl acetateWashed sequentially with a saturated aqueous sodium bicarbonate solution and distilled water. The resulting organic layer was dried over anhydrous sodium sulfateAfter filtration and filtration under reduced pressure, the residue was purified by column chromatography (ethyl acetate: hexane = 1: 1Phoebe)) to obtain the title compound (35 mg, 58%).

References: [1]Patent: KR2016/38598,2016,A .Location in patent: Paragraph 0177; 0178.

27
[ 32315-10-9 ]
[ 1197159-91-3 ]
[ 93453-80-6 ]
[ 1197160-49-8 ]

Yield	Reaction Conditions	Operation in experiment
24%		To a stirred mixture of <strong>[1197159-91-3]4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)aniline</strong> (0.140, 0.40 mmoles) in methylene chloride at 0 C. was added triphosgene (0.25, 0.84 mmoles) and Et3N (3 mL). The reaction mixture was stirred for 20 minutes at 0 C. Then 1-(4-aminophenyl)ethanol (0.10 g, 0.73 mmoles) was added to the mixture. The reaction mixture was stirred for about 16 hours at room temperature. The solvent was removed. The residue was dissolved in DMSO and place at HPLC using acetonitrile buffer TFA to give 48 mg (24%) of [4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]-3-[4-(1-hydroxyethyl)phenyl]urea. M+H 506.4.

References: [1]Patent: US2017/119778,2017,A1 .Location in patent: Paragraph 1118-1119.

28
[ 96-45-7 ]
[ 1197159-91-3 ]
N-[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]-4, 5-dihydro-1H-imidazol-2-amine [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
22%	With mercury dichloride; In N,N-dimethyl-formamide; at 140℃; for 16h;	A mixture of <strong>[1197159-91-3]4-(4,6-dimorpholino-1,3,5-triazin-2-yl)aniline</strong> (40 mg, 0.12 mmol), imidazolidine-2-thione (15 mg, 0.15 mmol0 and mercury(II) chloride (40 mg, 0.15 mmol) in 2 mL of DMF was stirred at 140 C. 16 hr. Then the reaction mixture was cooled to room temperature and filtered through Celite. The filtration was concentrated and purified by reverse phase chromatography to give N-[4-(4,6-dimorpholin-4-yl-1,3,5-triazin-2-yl)phenyl]-4, 5-dihydro-1H-imidazol-2-amine (9.0 mg, 22% yield). HPLC: Rt=1.74 min; MS 411 [M+H]

References: [1]Patent: US2017/119778,2017,A1 .Location in patent: Paragraph 1818-1819.

29
[ 7597-22-0 ]
[ 330793-01-6 ]
[ 1197159-91-3 ]

References: [1]Journal of Medicinal Chemistry,2017,vol. 60,p. 7524 - 7538.

30
[ 1197159-91-3 ]
[ 53250-83-2 ]
2-chloro-N-(4-(4,6-dimorpholino-1,3,5-triazin-2-yl)phenyl)-4-(methylsulfonyl)benzamide [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
85%	With N-ethyl-N,N-diisopropylamine; N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate; In N,N-dimethyl-formamide; at 20℃; for 24h;	General procedure: A solution of compound 8a (1 mmol), 2-chloro-4-methylsulphonylbenzoic acid (1 mmol) and DIEA (2 mmol) in DMF (5 mL), was added HATU (2 mmol). After stirred at room temperature for 24 h, the mixture was diluted with ethyl acetate (20 mL) and the solution was washed with water. The organic layer was concentrated to give the residue, which was purified by silica gel column chromatography (petroleum ether/EtOAc, 1:1) to give a white solid, yield 88%.

References: [1]European Journal of Medicinal Chemistry,2017,vol. 141,p. 721 - 733.

31
[ 32315-10-9 ]
[ 1197159-91-3 ]
4-chloro-3-(thiophen-3-yl)aniline [ No CAS ]
1-(4-chloro-3-(thiophen-3-yl)phenyl)-3-(4-(4,6-dimorpholino-1,3,5-triazin-2-yl)phenyl)urea [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
28%		General procedure: The mixture of compound 5a (1 mmol) and DIEA (1 mmol) in anhydrous CH2Cl2 (5 mL) was added dropwise to the bis(trichloromethyl) carbonate (0.5 mmol) in anhydrous CH2Cl2 (5 mL) at -78 C. After 1 h, the temperature was allowed to warm up to room temperature. The mixture of compound 7a (1 mmol) and DIEA (1 mmol) in anhydrous CH2Cl2 (5 mL) was added in one portion. The mixture was stirred at room temperature for another 2 h and then quenched with saturated Na2CO3. Extract the aqueous solution with CH2Cl2 for three times. The organic layer was concentrated to give the residue, which was purified using flash chromatography (petroleum ether/THF, 1:1) to yield a white solid, yield 30%.

References: [1]European Journal of Medicinal Chemistry,2017,vol. 141,p. 721 - 733.

32
[ 879088-41-2 ]
[ 32315-10-9 ]
[ 1197159-91-3 ]
1-(4-chloro-3-(pyridin-2-yl)phenyl)-3-(4-(4,6-dimorpholino-1,3,5-triazin-2-yl)phenyl)urea [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
28%		General procedure: The mixture of compound 5a (1 mmol) and DIEA (1 mmol) in anhydrous CH2Cl2 (5 mL) was added dropwise to the bis(trichloromethyl) carbonate (0.5 mmol) in anhydrous CH2Cl2 (5 mL) at -78 C. After 1 h, the temperature was allowed to warm up to room temperature. The mixture of compound 7a (1 mmol) and DIEA (1 mmol) in anhydrous CH2Cl2 (5 mL) was added in one portion. The mixture was stirred at room temperature for another 2 h and then quenched with saturated Na2CO3. Extract the aqueous solution with CH2Cl2 for three times. The organic layer was concentrated to give the residue, which was purified using flash chromatography (petroleum ether/THF, 1:1) to yield a white solid, yield 30%.

References: [1]European Journal of Medicinal Chemistry,2017,vol. 141,p. 721 - 733.

33
[ 32315-10-9 ]
[ 1197159-91-3 ]
[ 181633-37-4 ]
1-(4-chloro-3-(pyridin-3-yl)phenyl)-3-(4-(4,6-dimorpholino-1,3,5-triazin-2-yl)phenyl)urea [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
19%		General procedure: The mixture of compound 5a (1 mmol) and DIEA (1 mmol) in anhydrous CH2Cl2 (5 mL) was added dropwise to the bis(trichloromethyl) carbonate (0.5 mmol) in anhydrous CH2Cl2 (5 mL) at -78 C. After 1 h, the temperature was allowed to warm up to room temperature. The mixture of compound 7a (1 mmol) and DIEA (1 mmol) in anhydrous CH2Cl2 (5 mL) was added in one portion. The mixture was stirred at room temperature for another 2 h and then quenched with saturated Na2CO3. Extract the aqueous solution with CH2Cl2 for three times. The organic layer was concentrated to give the residue, which was purified using flash chromatography (petroleum ether/THF, 1:1) to yield a white solid, yield 30%.

References: [1]European Journal of Medicinal Chemistry,2017,vol. 141,p. 721 - 733.

34
[ 32315-10-9 ]
[ 1197159-91-3 ]
4-chloro-3-(pyridin-4-yl)aniline [ No CAS ]
1-(4-chloro-3-(pyridin-4-yl)phenyl)-3-(4-(4,6-dimorpholino-1,3,5-triazin-2-yl)phenyl)urea [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
21%		General procedure: The mixture of compound 5a (1 mmol) and DIEA (1 mmol) in anhydrous CH2Cl2 (5 mL) was added dropwise to the bis(trichloromethyl) carbonate (0.5 mmol) in anhydrous CH2Cl2 (5 mL) at -78 C. After 1 h, the temperature was allowed to warm up to room temperature. The mixture of compound 7a (1 mmol) and DIEA (1 mmol) in anhydrous CH2Cl2 (5 mL) was added in one portion. The mixture was stirred at room temperature for another 2 h and then quenched with saturated Na2CO3. Extract the aqueous solution with CH2Cl2 for three times. The organic layer was concentrated to give the residue, which was purified using flash chromatography (petroleum ether/THF, 1:1) to yield a white solid, yield 30%.

References: [1]European Journal of Medicinal Chemistry,2017,vol. 141,p. 721 - 733.

35
[ 32315-10-9 ]
[ 1197159-91-3 ]
[ 56970-25-3 ]
1-(6-chloro-[1,1'-biphenyl]-3-yl)-3-(4-(4,6-dimorpholino-1,3,5-triazin-2-yl)phenyl)urea [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
25%		General procedure: The mixture of compound 5a (1 mmol) and DIEA (1 mmol) in anhydrous CH2Cl2 (5 mL) was added dropwise to the bis(trichloromethyl) carbonate (0.5 mmol) in anhydrous CH2Cl2 (5 mL) at -78 C. After 1 h, the temperature was allowed to warm up to room temperature. The mixture of compound 7a (1 mmol) and DIEA (1 mmol) in anhydrous CH2Cl2 (5 mL) was added in one portion. The mixture was stirred at room temperature for another 2 h and then quenched with saturated Na2CO3. Extract the aqueous solution with CH2Cl2 for three times. The organic layer was concentrated to give the residue, which was purified using flash chromatography (petroleum ether/THF, 1:1) to yield a white solid, yield 30%.

References: [1]European Journal of Medicinal Chemistry,2017,vol. 141,p. 721 - 733.

Historical Records

Technical Information

• Buchwald-Hartwig C-N Bond and C-O Bond Formation Reactions • Chan-Lam Coupling Reaction • Hydride Reductions • Leuckart-Wallach Reaction • Mannich Reaction • Petasis Reaction • Preparation of Amines • Reactions of Amines • Reactions of Benzene and Substituted Benzenes • Specialized Acylation Reagents-Vilsmeier Reagent • Ugi Reaction

Related Functional Groups of
[ 1197159-91-3 ]

Aryls

A218110 [14544-47-9]

4,4',4''-(1,3,5-Triazine-2,4,6-triyl)trianiline

Similarity: 0.63

A609592 [298217-37-5]

2-((5-Phenylpyrimidin-2-yl)amino)ethanol

Similarity: 0.61

A106100 [1335299-39-2]

2-(4-Fluorophenyl)imidazo[1,2-a]pyrimidin-7-amine

Similarity: 0.59

A135347 [33630-25-0]

2-Phenylpyrimidin-4-amine

Similarity: 0.56

A218559 [40230-24-8]

4,6-Diphenylpyrimidin-2-amine

Similarity: 0.56

Amines

A129144 [1899-48-5]

Quinazoline-2,4-diamine

Similarity: 0.65

A129321 [882670-78-2]

6-Bromo-N,N-dimethyl-2-quinazolinamine

Similarity: 0.63

A218110 [14544-47-9]

4,4',4''-(1,3,5-Triazine-2,4,6-triyl)trianiline

Similarity: 0.63

A609592 [298217-37-5]

2-((5-Phenylpyrimidin-2-yl)amino)ethanol

Similarity: 0.61

A126597 [861031-56-3]

2-Amino-4-morpholin-4-yl-pyrimidine

Similarity: 0.60

Related Parent Nucleus of
[ 1197159-91-3 ]

Triazines

A218110 [14544-47-9]

4,4',4''-(1,3,5-Triazine-2,4,6-triyl)trianiline

Similarity: 0.63

A456413 [1700-02-3]

2,4-Dichloro-6-phenyl-1,3,5-triazine

Similarity: 0.53

A103698 [30363-03-2]

2,4,6-Tris(4-bromophenyl)-1,3,5-triazine

Similarity: 0.52

A156148 [203450-08-2]

2-(4-Fluorophenyl)-4,6-diphenyl-1,3,5-triazine

Similarity: 0.52

A305884 [80984-79-8]

2-Bromo-4,6-diphenyl-1,3,5-triazine

Similarity: 0.52

Morpholines

A129651 [57356-66-8]

4-(Pyrimidin-2-yl)morpholine

Similarity: 0.60

A126597 [861031-56-3]

2-Amino-4-morpholin-4-yl-pyrimidine

Similarity: 0.60

A164886 [10244-24-3]

4,4'-(6-Chloropyrimidine-2,4-diyl)dimorpholine

Similarity: 0.59

A112966 [35980-77-9]

2-Morpholinopyridin-4-amine

Similarity: 0.57

A164477 [19810-79-8]

2-Morpholinopyrimidin-4-ol

Similarity: 0.57

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P321
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P342	If experiencing respiratory symptoms:
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P378
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P302 + P350	IF ON SKIN: Gently wash with plenty of soap and water.
P303 + P361 + P353	IF ON SKIN (or hair): Remove/Take off Immediately all contaminated clothing. Rinse SKIN with water/shower.
P304 + P312	IF INHALED: Call a POISON CENTER or doctor/physician if you feel unwell.
P304 + P340	IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing.
P304 + P341	IF INHALED: If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing.
P305 + P351 + P338	IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.
P306 + P360	IF ON CLOTHING: Rinse Immediately contaminated CLOTHING and SKIN with plenty of water before removing clothes.
P307 + P311	IF exposed: call a POISON CENTER or doctor/physician.
P308 + P313	IF exposed or concerned: Get medical advice/attention.
P309 + P311	IF exposed or if you feel unwell: call a POISON CENTER or doctor/physician.
P332 + P313	IF SKIN irritation occurs: Get medical advice/attention.
P333 + P313	IF SKIN irritation or rash occurs: Get medical advice/attention.
P335 + P334	Brush off loose particles from skin. Immerse in cool water/wrap in wet bandages.
P337 + P313	IF eye irritation persists: Get medical advice/attention.
P342 + P311	IF experiencing respiratory symptoms: call a POISON CENTER or doctor/physician.
P370 + P376	In case of fire: Stop leak if safe to Do so.
P370 + P378	In case of fire:
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P401
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H260	In contact with water releases flammable gases which may ignite spontaneously
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Code	Phrase
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Environmental hazards
Code	Phrase
H400	Very toxic to aquatic life
H401	Toxic to aquatic life
H402	Harmful to aquatic life
H410	Very toxic to aquatic life with long-lasting effects
H411	Toxic to aquatic life with long-lasting effects
H412	Harmful to aquatic life with long-lasting effects
H413	May cause long-lasting harmful effects to aquatic life
H420	Harms public health and the environment by destroying ozone in the upper atmosphere

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CAS No.: 1197159-91-3

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CAS No.: 1197159-91-3

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[ 1197159-91-3 ] Synthesis Path-Downstream 1~35

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[ 1197159-91-3 ] Synthesis Path-Downstream 1~35

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Aryls

Amines

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Triazines

Morpholines

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