[ CAS No. 869198-95-8 ] {[proInfo.proName]}

Name: 869198-95-8|tert-Butyl 2-amino-7,8-dihydropyrido[4,3-d]pyrimidine-6(5H)-carboxylate|95%
Brand: Ambeed
SKU: A100453
Price: 13.0 USD
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Quality Control of [ 869198-95-8 ]

COA NMR CNMR HPLC LC-MS

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SDS Specification

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Product Details of [ 869198-95-8 ]

CAS No. :	869198-95-8	MDL No. :	MFCD08447402
Formula :	C₁₂H₁₈N₄O₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	PGNLVGKPNUNOJE-UHFFFAOYSA-N
M.W :	250.30	Pubchem ID :	29184118
Synonyms :

Calculated chemistry of [ 869198-95-8 ]

Physicochemical Properties

Num. heavy atoms :	18
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.58
Num. rotatable bonds :	3
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	71.62
TPSA :	81.34 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-7.39 cm/s

Lipophilicity

Log Po/w (iLOGP) :	2.32
Log Po/w (XLOGP3) :	0.61
Log Po/w (WLOGP) :	0.83
Log Po/w (MLOGP) :	0.58
Log Po/w (SILICOS-IT) :	0.63
Consensus Log Po/w :	0.99

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	0.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	-1.82
Solubility :	3.75 mg/ml ; 0.015 mol/l
Class :	Very soluble
Log S (Ali) :	-1.89
Solubility :	3.21 mg/ml ; 0.0128 mol/l
Class :	Very soluble
Log S (SILICOS-IT) :	-2.37
Solubility :	1.08 mg/ml ; 0.00432 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	2.58

Safety of [ 869198-95-8 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 869198-95-8 ]

* 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.

Upstream synthesis route of [ 869198-95-8 ]
Downstream synthetic route of [ 869198-95-8 ]

[ 869198-95-8 ] Synthesis Path-Upstream 1~9

1
[ 157327-41-8 ]
[ 869198-95-8 ]

Yield	Reaction Conditions	Operation in experiment
55%	With sodium acetate In ethanol at 110℃; for 1 h; Microwave irradiation	A solution of 1- (tert-butoxycarbonyl) -3 - ((dimethylamino) methylene) piperidin-4-one (5.3 g, 20.8 mmol)Guanidine carbonate (4 g, 22.2 mmol) andSodium acetate (4 g, 48.8 mmol)In ethanol (10 mL) was reacted in a microwave for 115 1 hour.reactionFinished, cooled to room temperature, filtered. The filter cake was washed with ethanol (20 mL). The filtrate was collected and concentrated under reduced pressure. The residue was chromatographed on silica gel (stoneOil ether / ethyl acetate (v / v) = 4/1) to give the title compound as a white solid (2.9 g, 55percent).

Reference： [1] Patent: CN104016979, 2017, B, . Location in patent: Paragraph 0908; 0909; 0910; 0911

2
[ 157327-41-8 ]
[ 869198-95-8 ]

Yield	Reaction Conditions	Operation in experiment
55%	With guanidine hydrogen carbonate; sodium acetate In methanol for 17 h; Reflux	A solution of 1-t-Butoxycarbonyl-3-(dimethylamino)methylene-4-piperidone, Intermediate 4 (7.64 g, 30.04 mmol) in methanol (190 mL) was treated with guanidine carbonate (21.65 g, 120.16 mmol), followed by sodium acetate trihydrate (32.70 g, 240.32 mmol). The reaction mixture was heated at reflux for 17 hours and the solvent was removed in vacuo. The residue was diluted with water and the mixture was swirled for a few minutes. The undissolved white solid was collected and washed with water, followed by a small amount of cold ethyl acetate to give the title compound (4.10 g, 55percent).

Reference： [1] Patent: US9296747, 2016, B1, . Location in patent: Page/Page column 22
[2] Patent: WO2005/105759, 2005, A1, . Location in patent: Page/Page column 81

3
[ 157327-41-8 ]
[ 50-01-1 ]
[ 869198-95-8 ]

Yield	Reaction Conditions	Operation in experiment
25%	Stage #1: With sodium ethanolate In ethanol at 20℃; for 0.5 h; Stage #2: Reflux	[0172] Method J-Step b: Tert-butyl 2-amino-7,8-dihydropyrido[4,3-d]pyrimidine-6(5H)- carboxylate [0173] The mixture of guanidine hydrochloride (1.9g, 20 mmol) and sodium ethylate (1.36g, 20 mmol)in ethanol (20 mL) was stirred at room temperature for 0.5 hour, then tert- butyl 3-((dimethylamino)methylene)-4-oxopiperidine-l-carboxylate (3.10 g, 12.2 mmol) was added. The mixture was refluxed overnight. After the mixture was cooled down and concentrated, the residue was diluted with EtOAc (20 mL) and washed with brine (10 mLx3). The organic layer was dried over anhydrous sodium sulfate and concentrated. The residue was purified by chromatography on silica gel (EtOAc: Petroleum ether = 2: 1) to give an orange oil (750 mg, 25percent). *H NMR (400 MHz, CDC1₃) δ 8.05 (s, 1H), 4.95 (s, 2H), 4.44 (s, 2H), 3.69 (t, / = 5.8 Hz, 2H), 2.75 (t, 7=5.4 Hz, 2H), 1.49 (s, 9H).

Reference： [1] Patent: WO2014/113191, 2014, A1, . Location in patent: Paragraph 0172; 0173

4
[ 157327-41-8 ]
[ 593-85-1 ]
[ 869198-95-8 ]

Yield	Reaction Conditions	Operation in experiment
55%	With sodium acetate In methanol for 17 h; Reflux	Preparation 12 6-t-Butoxycarbonyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-ylamine A solution of 1-t-Butoxycarbonyl-3-(dimethylamino)methylene-4-piperidone (7.64 g, 30.04 mmol) in methanol (190 mL) was treated with guanidine carbonate (21.65 g, 120.16 mmol), followed by sodium acetate trihydrate (32.70 g, 240.32 mmol). The reaction mixture was heated at reflux for 17 hours and the solvent was removed in vacuo. The residue was diluted with water and the mixture was swirled for a few minutes. The undissolved white solid was collected and washed with water, followed by a small amount of cold ethyl acetate to give the title compound (4.10 g, 55percent).

Reference： [1] Patent: US2013/237538, 2013, A1, . Location in patent: Paragraph 0188

5
[ 157327-41-8 ]
[ 869198-95-8 ]

Yield	Reaction Conditions	Operation in experiment
55%	With sodium acetate trihydrate In methanol for 17 h; Reflux	Preparation 12 6-t-Butoxycarbonyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-ylamine A solution of 1-t-Butoxycarbonyl-3-(dimethylamino)methylene-4-piperidone (7.64 g, 30.04 mmol) in methanol (190 mL) was treated with guanidine carbonate (21.65 g, 120.16 mmol), followed by sodium acetate trihydrate (32.70 g, 240.32 mmol). The reaction mixture was heated at reflux for 17 hours and the solvent was removed in vacuo. The residue was diluted with water and the mixture was swirled for a few minutes. The undissolved white solid was collected and washed with water, followed by a small amount of cold ethyl acetate to give the title compound (4.10 g, 55percent).

Reference： [1] Patent: US2013/237537, 2013, A1, . Location in patent: Paragraph 0172-0173

6
[ 24424-99-5 ]
[ 869198-95-8 ]

Yield	Reaction Conditions	Operation in experiment
80 mg	With triethylamine In dichloromethane at 20℃;	2-Amino-5,6,7,8-tetrahydropyrido-[4,3-d]pyrimidine dihydrochloride (100 mg; 0.448 mmol) is dissolved in 10 ml of dichloromethane in a 50 ml flask, and di-tert-butyl dicarbonate (0.14 ml; 0.672 mmol) and triethylamine (0.062 ml; 0.448 mmol) are added with stirring. The reaction mixture is stirred at RT overnight. For work-up, the reaction mixture is evaporated. The residue is triturated in ethyl acetate and filtered off with suction. The filtrate is evaporated, giving 80 mg of tert-butyl 2-amino-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate; [0255] HPLC-MS Rt. [min] 1.504; HPLC-MS [M+H] 251;

Reference： [1] Patent: US2014/228340, 2014, A1, . Location in patent: Paragraph 0254-0255

7
[ 79099-07-3 ]
[ 869198-95-8 ]

Reference： [1] Patent: US2013/237538, 2013, A1,
[2] Patent: US2013/237537, 2013, A1,
[3] Patent: WO2014/89324, 2014, A1,
[4] Patent: WO2014/113191, 2014, A1,
[5] Patent: US9296747, 2016, B1,
[6] ACS Chemical Neuroscience, 2017, vol. 8, # 9, p. 1980 - 1994
[7] Patent: CN104016979, 2017, B,

8
[ 259809-79-5 ]
[ 869198-95-8 ]

Reference： [1] ACS Chemical Neuroscience, 2017, vol. 8, # 9, p. 1980 - 1994

9
[ 259809-78-4 ]
[ 869198-95-8 ]

Reference： [1] ACS Chemical Neuroscience, 2017, vol. 8, # 9, p. 1980 - 1994

[ 869198-95-8 ] Synthesis Path-Downstream 1~47

1
[ 869198-95-8 ]
[ 618-46-2 ]
2-(3-chloro-benzoylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylic acid tert-butyl ester [ No CAS ]

Reference： [1]Patent: WO2005/105759,2005,A1 .Location in patent: Page/Page column 84; 86

2
[ 869198-95-8 ]
[ 2905-62-6 ]
[ 869198-96-9 ]

Reference： [1]Patent: WO2005/105759,2005,A1 .Location in patent: Page/Page column 81-82

3
[ 869198-95-8 ]
[ 16331-45-6 ]
[ 869199-00-8 ]

Reference： [1]Patent: WO2005/105759,2005,A1 .Location in patent: Page/Page column 85

4
[ 157327-41-8 ]
[ 869198-95-8 ]

Yield	Reaction Conditions	Operation in experiment
55%	With guanidine hydrogen carbonate; sodium acetate; In methanol; for 17h;Reflux;	A solution of 1-t-Butoxycarbonyl-3-(dimethylamino)methylene-4-piperidone, Intermediate 4 (7.64 g, 30.04 mmol) in methanol (190 mL) was treated with guanidine carbonate (21.65 g, 120.16 mmol), followed by sodium acetate trihydrate (32.70 g, 240.32 mmol). The reaction mixture was heated at reflux for 17 hours and the solvent was removed in vacuo. The residue was diluted with water and the mixture was swirled for a few minutes. The undissolved white solid was collected and washed with water, followed by a small amount of cold ethyl acetate to give the title compound (4.10 g, 55%).

Reference： [1]Patent: US9296747,2016,B1 .Location in patent: Page/Page column 22
[2]Patent: WO2005/105759,2005,A1 .Location in patent: Page/Page column 81

5
[ 869198-95-8 ]
[ 42926-52-3 ]
2-(2-ethoxy-benzoylamino)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylic acid tert-butyl ester [ No CAS ]

Reference： [1]Patent: WO2005/105759,2005,A1 .Location in patent: Page/Page column 83

6
[ 79099-07-3 ]
[ 869198-95-8 ]

Reference： [1]Patent: US2013/237538,2013,A1
[2]Patent: US2013/237537,2013,A1
[3]Patent: WO2014/89324,2014,A1
[4]Patent: WO2014/113191,2014,A1
[5]Patent: US9296747,2016,B1
[6]ACS Chemical Neuroscience,2017,vol. 8,p. 1980 - 1994
[7]Patent: CN104016979,2017,B
[8]Patent: WO2019/37861,2019,A1
[9]Patent: CN109232533,2019,A

7
[ 157327-41-8 ]
[ 593-85-1 ]
[ 869198-95-8 ]

Yield	Reaction Conditions	Operation in experiment
55%	With sodium acetate; In methanol; for 17h;Reflux;	Preparation 12 6-t-Butoxycarbonyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-ylamine A solution of 1-t-Butoxycarbonyl-3-(dimethylamino)methylene-4-piperidone (7.64 g, 30.04 mmol) in methanol (190 mL) was treated with guanidine carbonate (21.65 g, 120.16 mmol), followed by sodium acetate trihydrate (32.70 g, 240.32 mmol). The reaction mixture was heated at reflux for 17 hours and the solvent was removed in vacuo. The residue was diluted with water and the mixture was swirled for a few minutes. The undissolved white solid was collected and washed with water, followed by a small amount of cold ethyl acetate to give the title compound (4.10 g, 55%).

Reference： [1]Patent: US2013/237538,2013,A1 .Location in patent: Paragraph 0188

8
[ 157327-41-8 ]
guanidinium carbonate [ No CAS ]
[ 869198-95-8 ]

Yield	Reaction Conditions	Operation in experiment
55%	With sodium acetate trihydrate; In methanol; for 17h;Reflux;	Preparation 12 6-t-Butoxycarbonyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-ylamine A solution of 1-t-Butoxycarbonyl-3-(dimethylamino)methylene-4-piperidone (7.64 g, 30.04 mmol) in methanol (190 mL) was treated with guanidine carbonate (21.65 g, 120.16 mmol), followed by sodium acetate trihydrate (32.70 g, 240.32 mmol). The reaction mixture was heated at reflux for 17 hours and the solvent was removed in vacuo. The residue was diluted with water and the mixture was swirled for a few minutes. The undissolved white solid was collected and washed with water, followed by a small amount of cold ethyl acetate to give the title compound (4.10 g, 55%).

Reference： [1]Patent: US2013/237537,2013,A1 .Location in patent: Paragraph 0172-0173

9
[ 157327-41-8 ]
[ 124-46-9 ]
[ 869198-95-8 ]

Yield	Reaction Conditions	Operation in experiment
55%	With sodium acetate; In ethanol; at 115℃; for 1h;Microwave irradiation;	A mixture of l-(/er/-butoxycarbonyl)-3-((dimethylamino)methylene)piperidin-4- one (5.3 g, 20.8 mmol), guanidine carbonate (4 g, 22.2 mmol) and AcONa (4 g, 48.8 mmol) in EtOH (10 mL) was microwaved at 1 15 C for 1 h. Then the mixture was cooled to the rt and filtered. The filter cake was washed with EtOH (20 mL). The filtrate was concentrated in vacuo and the residue was purified by a silica gel column chromatography (PE/EtOAc (v/v) = 4/1) to give the tittle compound as a white solid (2.9 g, 55%). MS (ESI, pos. ion) m/z: 251 [M + H]+; FontWeight="Bold" FontSize="10" H NMPv (400 MHz, CDC13) delta (ppm): 1.48 (s, 9H), 2.74 (t, J= 5.8 Hz, 2H), 3.68 (t, J= 5.9 Hz, 2H), 4.43 (s, 2H), 5.03 (s, 2H), 8.04 (s, 1H).

Reference： [1]Patent: WO2014/89324,2014,A1 .Location in patent: Paragraph 0309

10
[ 869198-95-8 ]
[ 1613148-20-1 ]

Yield	Reaction Conditions	Operation in experiment
49%	With copper(l) iodide; diiodomethane; isopentyl nitrite; In tetrahydrofuran; for 3h;Inert atmosphere; Reflux;	To a solution of 6-(?ert-butoxycarbonyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin- 2-amine (2.5 g, 10 mmol) in THF (100 mL) were added Cul (1.9 g, 10 mmol), CH2I2 (4.2 mL, 51 mmol) and isoamyl nitrite (4 mL, 30 mmol). The reaction was refluxed under N2 atmosphere for 3 h, then cooled to rt and filtered. The filtered cake was washed with THF (20 mL). The combined filtrates were concentrated in vacuo and the residue was purified by a short silica gel column chromatography (PE/EtOAc (v/v) = 6/1) to give the title compound as red oil (1.78 g, 49%). MS (ESI, pos. ion) m/z: 362 [M + H]+; NMR (400 MHz, i/6-DMSO) delta (ppm): 1.42 (s, 9H), 2.82 (t, J= 5.8 Hz, 2H), 3.62 (t, J= 5.8 Hz, 2H), 4.50 (s, 2H), 8.40 (s, 1H).
49%	With copper(l) iodide; diiodomethane; isopentyl nitrite; In tetrahydrofuran; for 3h;Reflux; Inert atmosphere;	A solution of 6- (tert-butoxycarbonyl) -5,6,7,8-tetrahydropyrido [4,3-d] pyrimidin-2-amine (2.5 g, 10 mmol)Was dissolved in tetrahydrofuran (100 mL)To this was added cuprous iodide (1.9 g, 10 mmol)Diiodomethane (4.2mL, 51mmol) andIsoamyl nitrite (4 mL, 30 mmol).The reaction solution was refluxed under nitrogen for 3 hours,Cooled to room temperature and filtered. The filter cake was washed with tetrahydrofuran (20 mL) and the filtrate was collected and concentrated under reduced pressure.The residue was purified by silica gel column chromatography (petroleum ether / ethyl acetateEster (v / v) = 6/1)The title compound was obtained as a red oil (1.78 g, 49%).

Reference： [1]Patent: WO2014/89324,2014,A1 .Location in patent: Paragraph 0310
[2]Patent: CN104016979,2017,B .Location in patent: Paragraph 0912; 0913; 0914; 0915

11
[ 869198-95-8 ]
[ 1613148-19-8 ]

Reference： [1]Patent: WO2014/89324,2014,A1
[2]Patent: CN104016979,2017,B

12
2-amino-5,6,7,8-tetrahydropyrido-[4,3-d]pyrimidine dihydrochloride [ No CAS ]
[ 24424-99-5 ]
[ 869198-95-8 ]

Yield	Reaction Conditions	Operation in experiment
80 mg	With triethylamine; In dichloromethane; at 20℃;	2-Amino-5,6,7,8-tetrahydropyrido-[4,3-d]pyrimidine dihydrochloride (100 mg; 0.448 mmol) is dissolved in 10 ml of dichloromethane in a 50 ml flask, and di-tert-butyl dicarbonate (0.14 ml; 0.672 mmol) and triethylamine (0.062 ml; 0.448 mmol) are added with stirring. The reaction mixture is stirred at RT overnight. For work-up, the reaction mixture is evaporated. The residue is triturated in ethyl acetate and filtered off with suction. The filtrate is evaporated, giving 80 mg of tert-butyl 2-amino-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate; [0255] HPLC-MS Rt. [min] 1.504; HPLC-MS [M+H] 251;

Reference： [1]Patent: US2014/228340,2014,A1 .Location in patent: Paragraph 0254-0255

13
[ 157327-41-8 ]
[ 50-01-1 ]
[ 869198-95-8 ]

Yield	Reaction Conditions	Operation in experiment
25%		[0172] Method J-Step b: Tert-butyl 2-amino-7,8-dihydropyrido[4,3-d]pyrimidine-6(5H)- carboxylate [0173] The mixture of guanidine hydrochloride (1.9g, 20 mmol) and sodium ethylate (1.36g, 20 mmol)in ethanol (20 mL) was stirred at room temperature for 0.5 hour, then tert- butyl 3-((dimethylamino)methylene)-4-oxopiperidine-l-carboxylate (3.10 g, 12.2 mmol) was added. The mixture was refluxed overnight. After the mixture was cooled down and concentrated, the residue was diluted with EtOAc (20 mL) and washed with brine (10 mLx3). The organic layer was dried over anhydrous sodium sulfate and concentrated. The residue was purified by chromatography on silica gel (EtOAc: Petroleum ether = 2: 1) to give an orange oil (750 mg, 25%). *H NMR (400 MHz, CDC13) delta 8.05 (s, 1H), 4.95 (s, 2H), 4.44 (s, 2H), 3.69 (t, / = 5.8 Hz, 2H), 2.75 (t, 7=5.4 Hz, 2H), 1.49 (s, 9H).

Reference： [1]Patent: WO2014/113191,2014,A1 .Location in patent: Paragraph 0172; 0173

14
[ 869198-95-8 ]
[ 1567964-87-7 ]

Reference： [1]Patent: WO2014/113191,2014,A1

15
[ 869198-95-8 ]
[ 1567964-84-4 ]

Reference： [1]Patent: WO2014/113191,2014,A1
[2]ACS Chemical Neuroscience,2017,vol. 8,p. 1980 - 1994

16
[ 869198-95-8 ]
5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-amine [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
78%	With hydrogenchloride; In ethyl acetate; at 20℃; for 3h;	[0174] Method J-Step c: 5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-amine [0175] Ter<strong>[869198-95-8]t-butyl 2-amino-7,8-dihydropyrido[4,3-d]pyrimidine-6(5H)-carboxylate</strong> (750 mg, 3.0 mmol) was added to 3M HCl/EtOAc (5 mL). The mixture was stirred at room temperature for 3 hours, then the solvent was removed by vacuum, and the residue was portioned between CH2CI2 (20 mL) and saturated aqueous sodium bicarbonate (5 mL), the organic layer was separated, dried over anhydrous sodium sulfate and concentrated to give a white solid (350 mg, 78%).

Reference： [1]Patent: WO2014/113191,2014,A1 .Location in patent: Paragraph 0174; 0175
[2]ACS Chemical Neuroscience,2017,vol. 8,p. 1980 - 1994

17
[ 869198-95-8 ]
6-(3-methyl-2-furoyl)-N-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-amine [ No CAS ]

Reference： [1]Patent: US9296747,2016,B1

18
[ 869198-95-8 ]
6-[(1,3-dimethyl-1H-pyrazol-5-yl)carbonyl]-N-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-amine [ No CAS ]

Reference： [1]Patent: US9296747,2016,B1

19
[ 869198-95-8 ]
6-(2-thienylcarbonyl)-N-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-amine [ No CAS ]

Reference： [1]Patent: US9296747,2016,B1

20
[ 869198-95-8 ]
6-(pyridin-2-ylcarbonyl)-N-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-amine [ No CAS ]

Reference： [1]Patent: US9296747,2016,B1

21
[ 869198-95-8 ]
N-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-amine [ No CAS ]

Reference： [1]Patent: US9296747,2016,B1

22
[ 869198-95-8 ]
N-phenyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-amine [ No CAS ]

Reference： [1]Patent: US9296747,2016,B1

23
[ 869198-95-8 ]
6-isonicotinoyl-N-(3,4,5-trimethoxyphenyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-amine [ No CAS ]

Reference： [1]Patent: US9296747,2016,B1

24
[ 869198-95-8 ]
2-anilino-N-pyridin-3-yl-7,8-dihydropyrido[4,3-d]pyrimidine-6(5H)-carboxamide [ No CAS ]

Reference： [1]Patent: US9296747,2016,B1

25
[ 869198-95-8 ]
[ 2675-79-8 ]
tert-butyl 2-[(3,4,5-trimethoxyphenyl)amino]-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine-6-carboxylate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
79%	With dicyclohexyl-(2?,4?,6?-triisopropyl-3,6-dimethoxy-[1,1?-biphenyl]-2-yl)phosphine; caesium carbonate; In tert-butyl alcohol; at 110℃; for 16h;	A mixture of 6-t-Butoxycarbonyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-ylamine, Intermediate 3 (500 mg, 2.0 mmol), 5-bromo-1,2,3-trimethoxybenzene (494 mg, 2.0 mmol), Cl-BrettPhos-Pd precatalyst/BrettPhos admixture (53 mg, 0.040 mmol (1:1 mol: mol)) and cesium carbonate (912 mg, 2.80 mmol) in t-BuOH (15 mL) was heated at 110 C. for 16 hours. Upon cooling, the reaction mixture was diluted with EtOAc and the insolubles were filtered off (celite). The filtrate was concentrated and the residue was eluted through a flash column (silica gel 60, 230-400 mesh, 2:3 hexanes:EtOAc) to obtain a clear glass (659 mg, 79%).

Reference： [1]Patent: US9296747,2016,B1 .Location in patent: Page/Page column 22

26
[ 108-86-1 ]
[ 869198-95-8 ]
t-butyl-2-anilino-7,8-dihydropyrido[4,3-d]pyrimidine-6(5H)-carboxylate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
59%	With caesium carbonate; In tert-butyl alcohol; at 100℃; for 16h;	A mixture of 6-t-Butoxycarbonyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-ylamine, Intermediate 3 (996 mg, 3.98 mmol), bromobenzene (0.42 mL, 3.98 mmol), Cl-BrettPhos-Pd/BrettPhos 1 mol/1 mol admixture (133 mg, 0.0995 mmol) and cesium carbonate (1.82 g, 5.57 mmol) in t-BuOH (30 mL) was heated at 100 C. for 16 hours. Upon cooling to ambient temperature, the reaction mixture was diluted with CH2Cl2 and the insolubles were filtered off (celite). The filtrate was concentrated and the residue was eluted through a flash column (silica gel 60, 230-400 mesh, 7:3 hexanes:EtOAc) to obtain a yellow glass (770 mg, 59%).

Reference： [1]Patent: US9296747,2016,B1 .Location in patent: Page/Page column 24

27
[ 869198-95-8 ]
C₂₃H₂₄N₄O₄ [ No CAS ]

Reference： [1]Patent: US9296747,2016,B1

28
[ 869198-95-8 ]
C₁₈H₂₂N₄O₅ [ No CAS ]

Reference： [1]Patent: US9296747,2016,B1

29
[ 869198-95-8 ]
C₁₉H₁₇N₅O [ No CAS ]

Reference： [1]Patent: US9296747,2016,B1

30
[ 259809-78-4 ]
[ 869198-95-8 ]

Reference： [1]ACS Chemical Neuroscience,2017,vol. 8,p. 1980 - 1994

31
[ 259809-79-5 ]
[ 869198-95-8 ]

Reference： [1]ACS Chemical Neuroscience,2017,vol. 8,p. 1980 - 1994

32
[ 157327-41-8 ]
guanidine carbonate [ No CAS ]
[ 869198-95-8 ]

Yield	Reaction Conditions	Operation in experiment
55%	With sodium acetate; In ethanol; at 110℃; for 1h;Microwave irradiation;	A solution of 1- (tert-butoxycarbonyl) -3 - ((dimethylamino) methylene) piperidin-4-one (5.3 g, 20.8 mmol)Guanidine carbonate (4 g, 22.2 mmol) andSodium acetate (4 g, 48.8 mmol)In ethanol (10 mL) was reacted in a microwave for 115 1 hour.reactionFinished, cooled to room temperature, filtered. The filter cake was washed with ethanol (20 mL). The filtrate was collected and concentrated under reduced pressure. The residue was chromatographed on silica gel (stoneOil ether / ethyl acetate (v / v) = 4/1) to give the title compound as a white solid (2.9 g, 55%).

Reference： [1]Patent: CN104016979,2017,B .Location in patent: Paragraph 0908; 0909; 0910; 0911

33
[ 869198-95-8 ]
C₃₃H₃₈Cl₂FN₅O₇ [ No CAS ]

Reference： [1]Patent: CN104016979,2017,B

34
[ 869198-95-8 ]
[ 1255206-67-7 ]
tert-butyl 2-((4-methyl-1-oxo-1,3-dihydroisobenzofuran-5-yl)amino)-7,8-dihydropyrido[4,3-d]pyrimidine-6(5H)-carboxylate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
48%	With tris-(dibenzylideneacetone)dipalladium(0); potassium carbonate; 4,5-bis(diphenylphos4,5-bis(diphenylphosphino)-9,9-dimethylxanthenephino)-9,9-dimethylxanthene; In 1,4-dioxane; at 100℃; for 1h;Inert atmosphere; Sealed tube;	To a stirred solution of Intermediate 2 (0.500 g, 1.92 mmol) and5-bromo-4-methylisobenzofuran-1(3H)-one (0.454 g, 1.99 mmol) in dioxane (15 mL) were added K2C03 (0.552 g, 4.00 mmol) and XANTPHOS (0.0580 g, 0.100 mmol). The resulting reaction mixture was degassed with nitrogen for 5 minutes followed by the addition of Pd2(dba)3 (0.183 g, 0.200 mmol). The reaction mixture was degassed withnitrogen for an additional 5 minutes. The reaction mixture was heated 100 C for 1 h by using microwave reactor, cooled and concentrated under reduced pressure. The residue was diluted with EtOAc and filtered through celite. The filtrate was dried over anhydrous sodium sulfate, filtered and concentrated under reduced pressure. The crude solid was purified by CombiFlash (Redisep-24 g, 65 % EtOAc/ n-hexanes), to obtainedIntermediate 5A (0.3 80 g, 48.0 %) as a yellow solid. ?H NMR (400 IVIHz, DMSO-d6) oe ppm 1.40-1.48 (m, 9 H), 2.20 (s, 3 H), 2.74 (t, J= 6.02 Hz, 2 H), 3.64 (t, J= 6.02 Hz, 2H), 4.45 (s, 2 H), 5.38 (s, 2 H), 7.63 (d, J= 8.03 Hz, 1 H), 7.92 (d, J 8.03 Hz, 1 H), 8.32 (s, 1 H), 9.12 (s, 1 H). LCMS (MethodE): retention time 2.42 mi [M+H] 397.2.

Reference： [1]Patent: WO2017/184662,2017,A1 .Location in patent: Page/Page column 69; 70

35
[ 869198-95-8 ]
tert-butyl 2-((4-cyano-3-fluorophenyl)amino)-7,8-dihydropyrido[4,3-d]pyrimidine-6(5H)-carboxylate [ No CAS ]

Reference： [1]Patent: WO2017/184662,2017,A1

36
[ 869198-95-8 ]
2-fluoro-4-((5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)amino)benzonitrile [ No CAS ]

Reference： [1]Patent: WO2017/184662,2017,A1

37
[ 869198-95-8 ]
C₂₃H₁₈FN₅O₂ [ No CAS ]

Reference： [1]Patent: WO2017/184662,2017,A1

38
[ 869198-95-8 ]
tert-butyl 2-bromo-7,8-dihydropyrido[4,3-d]pyrimidine-6(5H)-carboxylate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
23.9%	With copper(ll) bromide; isopentyl nitrite; In acetonitrile; at 0 - 20℃; for 3h;	To a stirred solution of CuBr2 (6.69 g, 30.0 mmol) in acetonitrile (3 mL) at 0 C, was added isoamyl nitrite (26.9 mL, 200 mmol) and stirring was continued for 20 min. To this resulting reaction mixture was added Intermediate 1-2 (5.00 g, 19.9 mmol) and was allowed to warm to ambient temperature. After 3 h, the reaction was quenched with water (10 mL) and extracted with ethyl acetate (3 x 250 mL). The combined organic extracts were dried over anhydrous Na2S04, filtered and concentrated under reduced pressure. The residue was purified by CombiFlash (Redisep-40 g, 35 % EtOAc/-hexanes) to obtain Intermediate 1-20 (1.50 g, 23.9 %), as a colorless liquid. NMR (400 MHz, DMSO^) delta ppm 1.43 (s, 9 H) 2.87 (t, J= 6.0 Hz, 2 H) 3.64 (t, J= 6.0 Hz, 2 H) 4.53 (s, 2 H) 8.56 (s, 1 H). LCMS (Method E): retention time 2.08 min, [M+H] 316.2

Reference： [1]Patent: WO2017/184662,2017,A1 .Location in patent: Page/Page column 57; 58

39
[ 869198-95-8 ]
N-(5-fluoro-4-(4-fluoro-1-isopropyl-2-methyl-1H-hydrobenzo[d]imidazol-6-yl)pyrimidin-2-yl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-amine hydrochloride [ No CAS ]

Reference： [1]Patent: US2019/10153,2019,A1

40
[ 869198-95-8 ]
2-dimethylamino-1-(2-((5-fluoro-4-(4-fluoro-1-isopropyl-2-methyl-1H-benzo[d]imidazol-6-yl)pyrimidin-2-yl)amino)-7,8-dihydropyrido[4,3-d]pyrimidin-6(5H)-yl)acetamide [ No CAS ]

Reference： [1]Patent: US2019/10153,2019,A1

41
[ 869198-95-8 ]
[ 1231930-42-9 ]
tert-butyl 2-((5-fluoro-4-(4-fluoro-1-isopropyl-2-methyl-1H-benzo[d]imidazol-6-yl)pyrimidin-2-yl)amino)-7,8-dihydropyrido[4,3-d]pyrimidine-6(5H)-carboxylate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
45 mg	With tris-(dibenzylideneacetone)dipalladium(0); caesium carbonate; 4,5-bis(diphenylphos4,5-bis(diphenylphosphino)-9,9-dimethylxanthenephino)-9,9-dimethylxanthene; In 1,4-dioxane; at 100℃; for 18.0h;Inert atmosphere;	6-(2-Chloro-5-fluoro-pyrimidin-4-yl)-4-fluoro-1-isopropyl-2-methyl-1H-benzo[d]imidazole (100 mg, 0.31 mmol) (represented by formula 1-c), <strong>[869198-95-8]tert-butyl 2-amino-7,8-dihydropyrido[4,3-d]pyrimidin-6(5H)-carboxylate</strong> (100 mg, 0.4 mmol) (represented by formula I-13-a), tris(dibenzylideneacetone)dipalladium (50 mg, 0.05 mmol), 4,5-bis(diphenylphosphino)-9,9-dimethylxanthene (30 mg, 0.05 mmol) and cesium carbonate (326 mg, 1 mmol) were dissolved in 1,4-dioxane (6 mL) and the mixture was stirred under argon atmosphere at 100 C. for 18 hours. Then the reaction solution was concentrated and purified by column chromatography (dichloromethane/methanol: 0% to 10%) to give tert-butyl 2-((5-fluoro-4-(4-fluoro-1-isopropyl-2-methyl-1H-benzo[d]imidazol-6-yl)pyrimidin-2-yl)amino)-7,8-dihydropyrido[4,3-d]pyrimidine-6(5H)-carboxylate (45 mg) as pale yellow solid. LC-MS: m/z: (M+H)+=537.2.

Reference： [1]Patent: US2019/10153,2019,A1 .Location in patent: Paragraph 0252; 0253

42
[ 869198-95-8 ]
[ 108-24-7 ]
tert-butyl 2-acetamido-7,8-dihydropyrido[4,3-d]pyrimidine-6(5H)-carboxylate [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
71%	With pyridine; at 80℃; for 3h;	To a stirred solution of t-Butyl 2-amino-7,8-dihydropyrido[4,3-d]pyrimidine-6(5H)-carboxylate (0.6 g, 2.4 mmol) in dry pyridine (4 mL), acetic anhydride (0.3 mL, 2.88 mmol) was added at RT and the reaction mixture was stirred at 80 C for 3 h. Completion of the reaction was monitored by TLC, then the reaction mixture was concentrated under vacuum and the resulting mixture was dissolved in 5% methanol in DCM. The organic layer was washed with HCI (0.5 N, 30 mL), dried over anhydrous Na2S04 and concentrated under vacuum. The resulting crude material was purified by flash chromatography (Biotage Isolera, eluent: 50-60% EtOAc in hexane) to afford the title compound. Yield: 71 % (500 mg, off white solid). LCMS: (Method B) 293.1 (M+H), Rt. 3.9 min, 81.4% (Max).

Reference： [1]Patent: WO2019/37861,2019,A1 .Location in patent: Page/Page column 94; 95; 96

43
3-dimethylaminomethylene-4-oxo-piperidine-1-carboxylic acid tert-butyl ester [ No CAS ]
[ 50-01-1 ]
[ 869198-95-8 ]

Yield	Reaction Conditions	Operation in experiment
29%	In ethanol; at 80℃; for 48h;	To a stirred solution of intermediate 3 (2.5 g, 9.84 mmol) in ethanol (62ml_), KOAc (3.7 g, 88.58 mmol) and guanidine hydrochloride (4.3 g, 44.29 mmol) were added at RT and the reaction mixture was stirred at 80 C for 48 h. After completion of the reaction (monitored by TLC), the reaction mixture was concentrated under vacuum and the resulting mixture was dissolved in 10% methanol in DCM. The organic layer was washed with saturated NaHC03 (30 mL), brine solution (30 mL), dried over anhydrous Na2S04 and concentrated under vacuum. The resulting crude material was purified by recrystalization with diethyl ether to afford the title compound. Yield: 29% (600 mg, white solid). 1H NMR (300 MHz, DMSO-d6): delta 8.03 (s, 1 H), 6.41 (s, 2H), 4.03 (s, 2H), 3.57-3.53 (t, J = 5.9 Hz, 2H), 2.71 (m, 2H), 1.46 (s, 9H). LCMS: (Method B) 251.2 (M+H), Rt. 4.1 min, 98.2% (Max).

Reference： [1]Patent: WO2019/37861,2019,A1 .Location in patent: Page/Page column 94; 95

44
[ 869198-95-8 ]
N-(5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)acetamide hydrochloride [ No CAS ]

Reference： [1]Patent: WO2019/37861,2019,A1

45
[ 869198-95-8 ]
N-(6-(1-(benzo[d][1,3]dioxol-5-yl)ethyl)-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidin-2-yl)acetamide [ No CAS ]

Reference： [1]Patent: WO2019/37861,2019,A1

46
[ 1310796-19-0 ]
[ 50-01-1 ]
[ 869198-95-8 ]

Yield	Reaction Conditions	Operation in experiment
25%		Add guanidine hydrochloride (1.92 g, 20.1 mmol) and sodium ethoxide to a reaction flask containing ethanol (20 mL) at room temperature.(1.37 g, 20.1 mmol). After stirring at room temperature for 0.5 hour, (Z)-3-((dimethylamino)methylene)-4-oxopiperidine-1-carboxylic acid tert-butyl ester (3.1 g, 12.2 mmol) was added. Heat to reflux overnight. After the reaction solution was cooled to room temperature, acetic acid was added.Ethyl acetate (50 mL) was diluted with EtOAc. Residue passPurified by silica gel column chromatography (eluent: PE: EA = 1:2) to give 2-amino-7,8-dihydropyrido[4,3-d].Pyridin-6(5H)-tert-butyl carboxylic acid (750 mg, orange liquid, yield: 25%).

Reference： [1]Patent: CN109232533,2019,A .Location in patent: Paragraph 0413; 0414; 0418; 0419

47
[ 869198-95-8 ]
[ 3282-30-2 ]
2-pivaloylamino-7,8-dihydropyrido[4,3-d]pyrimidin-6(5H)-carboxylic acid tert-butyl ester [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
75%	With triethylamine; In dichloromethane; at 0 - 20℃;	Add <strong>[869198-95-8]2-amino-7,8-dihydropyrido[4,3-d]pyrimidin-6(5H)-carboxylic acid tert-butyl ester</strong> (200 mg, 0.80 mmol) to a reaction flask containing dichloromethane (4 mL) And triethylamine (162 mg, 0.96 mmol) was cooled to 0 C, and pivaloyl chloride (116 mg, 0.96 mmol) was slowly added dropwise. After the addition was increased to room temperature, stirring was continued overnight. After the reaction is completed, the reaction solution is decompressed and concentrated.Shrink. The residue was purified by silica gel column chromatography (eluent: EA=2:1).2-Pentylamino-7,8-dihydropyrido[4,3-d]pyrimidin-6(5H)-carboxylic acid tert-butyl ester (200 mg, colorless liquid, yield: 75%) was obtained.

Reference： [1]Patent: CN109232533,2019,A .Location in patent: Paragraph 0413; 0414; 0421; 0422

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H228	Flammable solid
H229	Pressurized container: may burst if heated
H230	May react explosively even in the absence of air
H231	May react explosively even in the absence of air at elevated pressure and/or temperature
H240	Heating may cause an explosion
H241	Heating may cause a fire or explosion
H242	Heating may cause a fire
H250	Catches fire spontaneously if exposed to air
H251	Self-heating; may catch fire
H252	Self-heating in large quantities; may catch fire
H260	In contact with water releases flammable gases which may ignite spontaneously
H261	In contact with water releases flammable gas
H270	May cause or intensify fire; oxidizer
H271	May cause fire or explosion; strong oxidizer
H272	May intensify fire; oxidizer
H280	Contains gas under pressure; may explode if heated
H281	Contains refrigerated gas; may cause cryogenic burns or injury
H290	May be corrosive to metals
Health hazards
Code	Phrase
H300	Fatal if swallowed
H301	Toxic if swallowed
H302	Harmful if swallowed
H303	May be harmful if swallowed
H304	May be fatal if swallowed and enters airways
H305	May be harmful if swallowed and enters airways
H310	Fatal in contact with skin
H311	Toxic in contact with skin
H312	Harmful in contact with skin
H313	May be harmful in contact with skin
H314	Causes severe skin burns and eye damage
H315	Causes skin irritation
H316	Causes mild skin irritation
H317	May cause an allergic skin reaction
H318	Causes serious eye damage
H319	Causes serious eye irritation
H320	Causes eye irritation
H330	Fatal if inhaled
H331	Toxic if inhaled
H332	Harmful if inhaled
H333	May be harmful if inhaled
H334	May cause allergy or asthma symptoms or breathing difficulties if inhaled
H335	May cause respiratory irritation
H336	May cause drowsiness or dizziness
H340	May cause genetic defects
H341	Suspected of causing genetic defects
H350	May cause cancer
H351	Suspected of causing cancer
H360	May damage fertility or the unborn child
H361	Suspected of damaging fertility or the unborn child
H361d	Suspected of damaging the unborn child
H362	May cause harm to breast-fed children
H370	Causes damage to organs
H371	May cause damage to organs
H372	Causes damage to organs through prolonged or repeated exposure
H373	May cause damage to organs through prolonged or repeated exposure
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

[ CAS No. 869198-95-8 ] {[proInfo.proName]}

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[ 869198-95-8 ] Synthesis Path-Upstream 1~9

[ 869198-95-8 ] Synthesis Path-Downstream 1~47

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