171178-33-9|6-Chloropyrido[3,2-d]pyrimidin-4(3H)-one| Ambeed

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Quality Control of [ 171178-33-9 ] Purity: 95% SDS Specification

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Product Details of [ 171178-33-9 ]

CAS No. :	171178-33-9
Formula :	C₇H₄ClN₃O
M.W :	181.58
SMILES Code :	O=C1C2=NC(Cl)=CC=C2N=CN1
MDL No. :	MFCD11846203
InChI Key :	YAALXPGJSHTRFX-UHFFFAOYSA-N
Pubchem ID :	135427096

Safety of [ 171178-33-9 ]

GHS Pictogram:
Signal Word:	Warning
Hazard Statements:	H302-H315-H319-H335
Precautionary Statements:	P261-P305+P351+P338

Computational Chemistry of [ 171178-33-9 ] Show Less

Physicochemical Properties

Num. heavy atoms	12
Num. arom. heavy atoms	10
Fraction Csp3	0.0
Num. rotatable bonds	0
Num. H-bond acceptors	3.0
Num. H-bond donors	1.0
Molar Refractivity	45.17
TPSA ? Topological Polar Surface Area: Calculated from Ertl P. et al. 2000 J. Med. Chem.	58.64 Å²

Lipophilicity

Log P_o/w (iLOGP)? iLOGP: in-house physics-based method implemented from Daina A et al. 2014 J. Chem. Inf. Model.	0.94
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	0.93
Log P_o/w (WLOGP)? WLOGP: Atomistic method implemented from Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.	0.97
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.	0.54
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	2.23
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.	-2.17
Solubility	1.23 mg/ml ; 0.00679 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.	-1.75
Solubility	3.25 mg/ml ; 0.0179 mol/l
Class? Solubility class: Log S scale Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly	Very 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	-3.48
Solubility	0.0604 mg/ml ; 0.000333 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	Yes
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	No
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	No
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.	-6.75 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	1.0
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<1.0
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)	1.81

Application In Synthesis of [ 171178-33-9 ]

* 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 [ 171178-33-9 ]

[ 171178-33-9 ] Synthesis Path-Downstream 1~35

1
[ 122-51-0 ]
[ 175358-01-7 ]
[ 171178-33-9 ]

Yield	Reaction Conditions	Operation in experiment
80%	at 140℃; for 2h;	Add 3 (2.5g, 14.6mmol) and triethyl orthoformate (100mL, 60mmol) in a 250mL eggplant-shaped bottle, react at 140 for 2h, complete reaction by TLC, cool to room temperature, filter to obtain filter cake, and dry to light yellow Solid 2.1g, yield 80%.
72%	for 3h;Heating / reflux;	A suspension of e-chloro^-carboxamido-S-amino-pyridine (1.34 mmol, 230 mg) in triethyl orthoformate (10 ml) was refluxed for 3 hours. A white suspension was formed which was cooled down to room temperature. The precipitate was filtered off and dried under vacuum resulting in the pure title compound (174 mg, yield 72 %) which was characterised by its mass spectrum as follows: MS (m/z) : 182, 184([M+H]+, 100).
42%	With acetic anhydride; for 2h;Reflux;	Acetic anhydride (15.1 mL, 160 mmol) was added to a mixture of 3-amino-6-chloro- pyridine-2-carboxamide (2.50 g, 14.6 mmol) and triethyl orthoformate (15.1 mL, 90.7 mmol). The reaction mixture was refluxed for 2 hours and it was cooled down to 20C which caused the formation of a precipitate. Isopropanol (20 mL) was added and the solid was filtered, washed with isopropanol and dried under vacuum to afford 6-chloropyrido[3,2-d]pyrimidin- 4(3H)-one (1.10 g, 6.06 mmol, 42% yield) as a beige solid. LCMS [M+H+] 182.0.

at 145℃; for 3h;

a) Method for synthesising P-2a:; Cl theta-chloro^-cyano-S-nitropyridine (9.50 g, 51.76 mmol) is taken up in 150 ml. of 90 % H2SO4 solution. The reaction mixture is stirred for 4 h at 70 0C, cooled and slowly added dropwise to ice water. The precipitate formed is filtered off, washed with water and dried. The aqueous filtrate is extracted 6 x with DCM. The organic phases are combined, dried on Na2SO4, filtered off and concentrated by rotary evaporation. The residue is mixed with the precipitate, dried overnight at 50 0C in the drying cupboard and 6-chloro-3-nitro- pyridine-2-carboxylic acid amide (HPLC-MS: tRet = 0.43 min; MS (M+H)+ = 202) is obtained. theta-chloro-S-nitro-pyridine^-carboxylic acid amide (10.43 g, 51.75 mmol) is taken up in EtOH (250 ml_), combined with ammonium chloride (1.384 g, 25.87 mmol) in water(250 ml.) and heated to 60 0C. At this temperature iron powder (8.67 g, 155.23 mmol) is added batchwise and the mixture is stirred for 1 h at 60 0C. After cooling it is concentrated by rotary evaporation, filtered through silica gel, washed with DCM/MeOH (90/10 to 80/20), the resulting filtrate is evaporated down using the rotary evaporator and 3-amino- theta-chloro-pyridine^-carboxylic acid amide (HPLC-MS: tRet = 0.90 min; MS (M+H)+ = 172) is obtained.S-amino-theta-chloro-pyridine^-carboxylic acid amide (7.45 g, 43.41 mmol) is taken up in triethylorthoformate (150 mL) and stirred for 3 h at 145 0C. After cooling the precipitate formed is filtered off, washed with Et2O, dried and 6-chloro-3/-/-pyrido[3,2-d]pyrimidin-4- one (HPLC-MS: tRet = 0 min; MS (M+H)+ = 182) is obtained.6-chloro-3/-/-pyrido[3,2-d]pyrimidin-4-one (7.16 g, 39.43 mmol) and Lambda/,Lambda/-diethylaniline (9.505 mL, 59.14 mmol) are taken up in toluene (185 mL) and heated to 110 0C. Then POCI3 (3.713 mL, 39.43 mmol) is slowly added dropwise. The reaction mixture is stirred for a further 4 h at 110 0C. After cooling the mixture is diluted with toluene, washed 2 x with water, 2 x with 20 % NaOH solution and 1 x with 1 M HCI solution. The organic phase is dried on MgSO4, filtered off, evaporated down and P-2a is obtained (HPLC-MS: tRet = 1.14 min).Method of synthesis from: J. Med. Chem. 1996, 39, 1823-1835.

References: [1]Patent: CN110903286,2020,A .Location in patent: Paragraph 000; 0110-0112.
[2]Patent: WO2006/135993,2006,A1 .Location in patent: Page/Page column 41.
[3]Journal of Medicinal Chemistry,2014,vol. 57,p. 3484 - 3493.
[4]Patent: WO2018/96159,2018,A1 .Location in patent: Paragraph 0661-0664.
[5]Journal of Medicinal Chemistry,1996,vol. 39,p. 1823 - 1835.
[6]Patent: WO2010/94695,2010,A1 .Location in patent: Page/Page column 40-41.

2
[ 171178-33-9 ]
[ 175358-02-8 ]

Yield	Reaction Conditions	Operation in experiment
65%	With N,N-dimethyl-aniline; trichlorophosphate; at 107℃; for 1h;	Add 4 (1.5g, 8.3mmol) to a 50mL eggplant-shaped flask, add 30mL of phosphorus oxychloride and 2 drops of N, N-dimethylaniline, react at 107 for 1h, the reaction is complete by TLC, cool, and evaporate the solvent, Re-dissolve the resulting solid with dichloromethane, adjust the pH to 7 with saturated aqueous sodium bicarbonate solution, remove the insoluble solid by filtration, separate the dichloromethane layer and the water layer, extract the aqueous layer twice with dichloromethane, combine the dichloromethane layers without Dry with sodium sulfate. Column chromatography gave 1.1 g of white solid in 65% yield.
	With N-ethyl-N,N-diisopropylamine; trichlorophosphate; In toluene; for 1.5h;Heating / reflux;	To a mixture of 6-chloro-pyrido[3,2-d]pyrimidin-4(3H)one (3.0 g, 16.5 mmole) and N, N-diisopropylethylamine (9 ml, 50 mmole) in toluene (150 ml), was added POCI3 (4.7 ml, 50 mmol). The resulting reaction mixture was refluxed for 1.5 hour. After cooling to room temperature, the solvent was removed under reduced pressure. The residue was dissolved in dichloromethane (200 ml) and washed with cold water till pH = 6-7. The organic phase was dried over MgSO4, filtrated and concentrated under reduced pressure to yield crude 4,6-dichloro-pyrido[3,2-d]pyrimidine which was not purified but used as such for further reactions.
		a) Method for synthesising P-2a:; Cl theta-chloro^-cyano-S-nitropyridine (9.50 g, 51.76 mmol) is taken up in 150 ml. of 90 % H2SO4 solution. The reaction mixture is stirred for 4 h at 70 0C, cooled and slowly added dropwise to ice water. The precipitate formed is filtered off, washed with water and dried. The aqueous filtrate is extracted 6 x with DCM. The organic phases are combined, dried on Na2SO4, filtered off and concentrated by rotary evaporation. The residue is mixed with the precipitate, dried overnight at 50 0C in the drying cupboard and 6-chloro-3-nitro- pyridine-2-carboxylic acid amide (HPLC-MS: tRet = 0.43 min; MS (M+H)+ = 202) is obtained. theta-chloro-S-nitro-pyridine^-carboxylic acid amide (10.43 g, 51.75 mmol) is taken up in EtOH (250 ml_), combined with ammonium chloride (1.384 g, 25.87 mmol) in water(250 ml.) and heated to 60 0C. At this temperature iron powder (8.67 g, 155.23 mmol) is added batchwise and the mixture is stirred for 1 h at 60 0C. After cooling it is concentrated by rotary evaporation, filtered through silica gel, washed with DCM/MeOH (90/10 to 80/20), the resulting filtrate is evaporated down using the rotary evaporator and 3-amino- theta-chloro-pyridine^-carboxylic acid amide (HPLC-MS: tRet = 0.90 min; MS (M+H)+ = 172) is obtained.S-amino-theta-chloro-pyridine^-carboxylic acid amide (7.45 g, 43.41 mmol) is taken up in triethylorthoformate (150 mL) and stirred for 3 h at 145 0C. After cooling the precipitate formed is filtered off, washed with Et2O, dried and 6-chloro-3/-/-pyrido[3,2-d]pyrimidin-4- one (HPLC-MS: tRet = 0 min; MS (M+H)+ = 182) is obtained.6-chloro-3/-/-pyrido[3,2-d]pyrimidin-4-one (7.16 g, 39.43 mmol) and Lambda/,Lambda/-diethylaniline (9.505 mL, 59.14 mmol) are taken up in toluene (185 mL) and heated to 110 0C. Then POCI3 (3.713 mL, 39.43 mmol) is slowly added dropwise. The reaction mixture is stirred for a further 4 h at 110 0C. After cooling the mixture is diluted with toluene, washed 2 x with water, 2 x with 20 % NaOH solution and 1 x with 1 M HCI solution. The organic phase is dried on MgSO4, filtered off, evaporated down and P-2a is obtained (HPLC-MS: tRet = 1.14 min).Method of synthesis from: J. Med. Chem. 1996, 39, 1823-1835.

References: [1]Journal of Medicinal Chemistry,1996,vol. 39,p. 1823 - 1835.
[2]Patent: CN110903286,2020,A .Location in patent: Paragraph 0100; 0113-0115.
[3]Patent: WO2006/135993,2006,A1 .Location in patent: Page/Page column 59.
[4]Patent: WO2010/94695,2010,A1 .Location in patent: Page/Page column 40-41.
[5]Journal of Medicinal Chemistry,2014,vol. 57,p. 3484 - 3493.

3
[ 93683-65-9 ]
[ 171178-33-9 ]

References: [1]Journal of Medicinal Chemistry,1996,vol. 39,p. 1823 - 1835.
[2]Patent: CN110903286,2020,A .

4
[ 171178-33-9 ]
4-(3-bromoanilino)-6-chloropyrido[3,2-d]pyrimidine [ No CAS ]

References: [1]Journal of Medicinal Chemistry,1996,vol. 39,p. 1823 - 1835.

5
[ 171178-21-5 ]
[ 171178-33-9 ]

References: [1]Journal of Medicinal Chemistry,1996,vol. 39,p. 1823 - 1835.

6
[ 1765-93-1 ]
[ 171178-33-9 ]
[ 897361-24-9 ]

Yield	Reaction Conditions	Operation in experiment
90%		To a solution of 6-chloro-pyrido[3,2-d]pyrimidin-4(3H)one (1.0 g, 5.5 mmol) in dioxane (80 ml) and water (20 ml) was added 4-fluorophenylboronic acid (770 mg,5.5 mmol), K2CO3 (2.28 g, 16.5 mmol), and tetrakis(triphenylphosphine)palladium(0)(290 mg, 0.25 mmol). The mixture was heated at reflux for 20 hours. After cooling to room temperature, the reaction mixture was neutralized to pH 5-6 with acetic acid, concentrated to a small volume, filtered and washed with water to yield a crude product. The crude residue was purified by silica gel flash chromatography, the mobile phase being a mixture of methanol and dichloromethane, in a volume ratio of1 :30, yielding the title compound as a white solid (1.2 g, yield: 90 %) which was characterised by its mass spectrum as follows: MS (m/z): 242 ([M+H]+, 100).

References: [1]Patent: WO2006/135993,2006,A1 .Location in patent: Page/Page column 144.

7
[ 122775-35-3 ]
[ 171178-33-9 ]
[ 897359-55-6 ]

Yield	Reaction Conditions	Operation in experiment
	With potassium carbonate;tetrakis(triphenylphosphine) palladium(0); In 1,4-dioxane; water; for 3h;Heating / reflux;Product distribution / selectivity;	Method A: To a solution of 6-chloro-pyrido[3,2-d]pyrimidin-4(3H)-one (200 mg,1.1 mmol) in 1 ,4-dioxane (20 ml) and water (10 ml) was added 3,4-dimethoxyphenyl boronic acid (240 mg, 1.32 mmol), potassium carbonate (380 mg, 2.75 mmol) and tetrakis(triphenylphosphine)palladium(0) (63 mg, 0.055 mmol). The reaction mixture was refluxed for 3 hours, cooled down to room temperature and the solvents were evaporated in vacuo. The residue was adsorbed on silica, purified by silica gel column chromatography (the mobile phase being a acetone/dichloromethane mixture, in a ratio gradually ranging from 30:70 to 40:60) and characterised by its mass spectrum as follows : MS (m/z) : 284 ([M+H]+, 100).Method B: A suspension of 2-carboxamido-3-amino-6-(3,4-dimethoxyphenyl)- pyridine (770 mg, 2.8 mmol) in triethyl orthoformate (28 ml) was refluxed for 12 hours. Then, the reaction mixture was cooled down and evaporated to dryness. The residue was purified by silica gel column chromatography (the mobile phase being an ethyl acetate/hexane mixture in a ratio gradually ranging from 2:8 to 3:7), resulting in the pure title compound (530 mg, yield 67 %) which was characterised by its mass spectrum as follows: MS (m/z) : 284 ([M+H)+, 100].

References: [1]Patent: WO2006/135993,2006,A1 .Location in patent: Page/Page column 42.

8
[ 175883-62-2 ]
[ 171178-33-9 ]
[ 897360-67-7 ]

Yield	Reaction Conditions	Operation in experiment
77%	With potassium carbonate;tetrakis(triphenylphosphine) palladium(0); In 1,4-dioxane; water; for 2h;Heating / reflux;	To a solution of 6~chloro-pyrido[3,2-d]pyrimidin-4(3H)one (1.94 mmole) in 1 ,4- dioxane (40 ml) and water (20 ml) was added 4-methoxy-3-methylphenyl boronic acid (2.33 mmole), potassium carbonate (4.85 mmole) and tetrakis(tri- phenylphosphine)palladium(O) (0.097 mmole). The reaction mixture was refluxed for two hours, cooled to room temperature and the solvents were evaporated in vacuo. The residue was adsorbed on silica and purified by silica gel column chromatography (the mobile phase being a methanol/dichloromethane mixture in a ratio of 3:97), affording the title compound as a pure white powder (398 mg, yield 77 %) which was characterized by its mass spectrum as follows: MS (m/z) : 268 ([M+H]+, 100).

References: [1]Patent: WO2006/135993,2006,A1 .Location in patent: Page/Page column 72.

9
[ 171178-21-5 ]
[ 171178-33-9 ]

References: [1]Patent: WO2011/131741,2011,A1 .

10
[ 171178-33-9 ]
[ 1400632-57-6 ]

References: [1]Patent: WO2012/125668,2012,A1 .

11
[ 171178-33-9 ]
[ 1400633-17-1 ]

References: [1]Patent: WO2012/125668,2012,A1 .
[2]Journal of Medicinal Chemistry,2014,vol. 57,p. 5800 - 5816.

12
[ 171178-33-9 ]
[ 1400633-05-7 ]

References: [1]Patent: WO2012/125668,2012,A1 .

13
[ 171178-33-9 ]
[ 1400632-89-4 ]

References: [1]Patent: WO2012/125668,2012,A1 .

14
[ 1218935-59-1 ]
[ 171178-33-9 ]
[ 1400633-16-0 ]

Yield	Reaction Conditions	Operation in experiment
	In ethanol; at 150℃; for 2h;Microwave irradiation;	6-[(2i?)-2-(2,5-difluorophenyl)pyrroUdin-l^ (2-3); 6-Chloropyrido[3,2-ii]pyrimidin-4(3H)-one (200 mg, 1.101 mmol), (2Lambda)-2-(2,5- difluorophenyl)pyrrolidine (400 mg, 2.203 mmol) was added in a 2 mL EtOH. The vial was irradiated in a microwave reactor at 150 C for 2hr. The reaction was concentrated and the crude product was purified by HPLC to give the title compound; MS (ES) m/z M+H calc'd:329, found: 329.

References: [1]Journal of Medicinal Chemistry,2014,vol. 57,p. 5800 - 5816.
[2]Patent: WO2012/125668,2012,A1 .Location in patent: Page/Page column 38.

15
[ 171178-33-9 ]
6-chloropyrido[3,2-d]pyrimidin-4-amine [ No CAS ]