5-[(3aR,7aS)-1,3-dimethyl-2-oxo-4,6,7,7a-tetrahydro-3aH-imidazo[4,5-c]pyridin-5-yl]-7-amino-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidine-6-carbonitrile;7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(6-methylquinolin-3-yl)pyrazolo[1,5-a]pyrimidine-6-carbonitrile;7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-6-carbonitrile;7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidine-6-carbonitrile;7-amino-5-(5-oxo-1,4-diazepan-1-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidine-6-carbonitrile

C107H95N39O8S3 — CID 158480453

IUPAC5-[(3aR,7aS)-1,3-dimethyl-2-oxo-4,6,7,7a-tetrahydro-3aH-imidazo[4,5-c]pyridin-5-yl]-7-amino-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidine-6-carbonitrile;7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(6-methylquinolin-3-yl)pyrazolo[1,5-a]pyrimidine-6-carbonitrile;7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-6-carbonitrile;7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidine-6-carbonitrile;7-amino-5-(5-oxo-1,4-diazepan-1-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidine-6-carbonitrile
SMILESCN1C(=O)N(C)[C@H]2CCN(c3nc4c(-c5cnc6ccccc6c5)cnn4c(N)c3C#N)C[C@H]21.Cc1ccc2ncc(-c3cnn4c(N)c(C#N)c(N5CCS(=O)(=O)CC5)nc34)cc2c1.N#Cc1c(N2CCNC(=O)CC2)nc2c(-c3cnc4ccccc4c3)cnn2c1N.N#Cc1c(N2CCS(=O)(=O)CC2)nc2c(-c3ccc(-c4cccnc4)nc3)cnn2c1N.N#Cc1c(N2CCS(=O)(=O)CC2)nc2c(-c3cnc4ccccc4c3)cnn2c1N
InChIInChI=1S/C24H23N9O.C21H18N8O2S.C21H18N8O.C21H19N7O2S.C20H17N7O2S/c1-30-19-7-8-32(13-20(19)31(2)24(30)34)22-16(10-25)21(26)33-23(29-22)17(12-28-33)15-9-14-5-3-4-6-18(14)27-11-15;22-10-16-19(23)29-21(27-20(16)28-6-8-32(30,31)9-7-28)17(13-26-29)14-3-4-18(25-12-14)15-2-1-5-24-11-15;22-10-15-19(23)29-21(27-20(15)28-7-5-18(30)24-6-8-28)16(12-26-29)14-9-13-3-1-2-4-17(13)25-11-14;1-13-2-3-18-14(8-13)9-15(11-24-18)17-12-25-28-19(23)16(10-22)20(26-21(17)28)27-4-6-31(29,30)7-5-27;21-10-15-18(22)27-20(25-19(15)26-5-7-30(28,29)8-6-26)16(12-24-27)14-9-13-3-1-2-4-17(13)23-11-14/h3-6,9,11-12,19-20H,7-8,13,26H2,1-2H3;1-5,11-13H,6-9,23H2;1-4,9,11-12H,5-8,23H2,(H,24,30);2-3,8-9,11-12H,4-7,23H2,1H3;1-4,9,11-12H,5-8,22H2/t19-,20+;;;;/m0..../s1
InChIKeyHHLMYLGXSCOERT-LBZJOYSQSA-N
MW2151.40 g/mol
LogP9.18
Rot. Bonds11

About 5-[(3aR,7aS)-1,3-dimethyl-2-oxo-4,6,7,7a-tetrahydro-3aH-imidazo[4,5-c]pyridin-5-yl]-7-amino-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidine-6-carbonitrile;7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(6-methylquinolin-3-yl)pyrazolo[1,5-a]pyrimidine-6-carbonitrile;7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-6-carbonitrile;7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidine-6-carbonitrile;7-amino-5-(5-oxo-1,4-diazepan-1-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidine-6-carbonitrile

5-[(3aR,7aS)-1,3-dimethyl-2-oxo-4,6,7,7a-tetrahydro-3aH-imidazo[4,5-c]pyridin-5-yl]-7-amino-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidine-6-carbonitrile;7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(6-methylquinolin-3-yl)pyrazolo[1,5-a]pyrimidine-6-carbonitrile;7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-6-carbonitrile;7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidine-6-carbonitrile;7-amino-5-(5-oxo-1,4-diazepan-1-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidine-6-carbonitrile (PubChem CID 158480453) has the molecular formula C107H95N39O8S3 and a molecular weight of 2151.40 g/mol. Its IUPAC name is 5-[(3aR,7aS)-1,3-dimethyl-2-oxo-4,6,7,7a-tetrahydro-3aH-imidazo[4,5-c]pyridin-5-yl]-7-amino-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidine-6-carbonitrile;7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(6-methylquinolin-3-yl)pyrazolo[1,5-a]pyrimidine-6-carbonitrile;7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-6-carbonitrile;7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidine-6-carbonitrile;7-amino-5-(5-oxo-1,4-diazepan-1-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidine-6-carbonitrile.

Molecular Properties

Compound Name5-[(3aR,7aS)-1,3-dimethyl-2-oxo-4,6,7,7a-tetrahydro-3aH-imidazo[4,5-c]pyridin-5-yl]-7-amino-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidine-6-carbonitrile;7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(6-methylquinolin-3-yl)pyrazolo[1,5-a]pyrimidine-6-carbonitrile;7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-6-carbonitrile;7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidine-6-carbonitrile;7-amino-5-(5-oxo-1,4-diazepan-1-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidine-6-carbonitrile
PubChem CID158480453
Molecular FormulaC107H95N39O8S3
Molecular Weight2151.40 g/mol
Exact Mass2149.74
IUPAC Name5-[(3aR,7aS)-1,3-dimethyl-2-oxo-4,6,7,7a-tetrahydro-3aH-imidazo[4,5-c]pyridin-5-yl]-7-amino-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidine-6-carbonitrile;7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(6-methylquinolin-3-yl)pyrazolo[1,5-a]pyrimidine-6-carbonitrile;7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-6-carbonitrile;7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidine-6-carbonitrile;7-amino-5-(5-oxo-1,4-diazepan-1-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidine-6-carbonitrile
SMILESCN1C(=O)N(C)[C@H]2CCN(c3nc4c(-c5cnc6ccccc6c5)cnn4c(N)c3C#N)C[C@H]21.Cc1ccc2ncc(-c3cnn4c(N)c(C#N)c(N5CCS(=O)(=O)CC5)nc34)cc2c1.N#Cc1c(N2CCNC(=O)CC2)nc2c(-c3cnc4ccccc4c3)cnn2c1N.N#Cc1c(N2CCS(=O)(=O)CC2)nc2c(-c3ccc(-c4cccnc4)nc3)cnn2c1N.N#Cc1c(N2CCS(=O)(=O)CC2)nc2c(-c3cnc4ccccc4c3)cnn2c1N
InChIInChI=1S/C24H23N9O.C21H18N8O2S.C21H18N8O.C21H19N7O2S.C20H17N7O2S/c1-30-19-7-8-32(13-20(19)31(2)24(30)34)22-16(10-25)21(26)33-23(29-22)17(12-28-33)15-9-14-5-3-4-6-18(14)27-11-15;22-10-16-19(23)29-21(27-20(16)28-6-8-32(30,31)9-7-28)17(13-26-29)14-3-4-18(25-12-14)15-2-1-5-24-11-15;22-10-15-19(23)29-21(27-20(15)28-7-5-18(30)24-6-8-28)16(12-26-29)14-9-13-3-1-2-4-17(13)25-11-14;1-13-2-3-18-14(8-13)9-15(11-24-18)17-12-25-28-19(23)16(10-22)20(26-21(17)28)27-4-6-31(29,30)7-5-27;21-10-15-18(22)27-20(25-19(15)26-5-7-30(28,29)8-6-26)16(12-24-27)14-9-13-3-1-2-4-17(13)23-11-14/h3-6,9,11-12,19-20H,7-8,13,26H2,1-2H3;1-5,11-13H,6-9,23H2;1-4,9,11-12H,5-8,23H2,(H,24,30);2-3,8-9,11-12H,4-7,23H2,1H3;1-4,9,11-12H,5-8,22H2/t19-,20+;;;;/m0..../s1
InChIKeyHHLMYLGXSCOERT-LBZJOYSQSA-N
XLogP9.18
TPSA648.61 Ų
H-Bond Donors6
H-Bond Acceptors44
Rotatable Bonds11
Heavy Atoms157
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002151.40
LogP ≤ 59.18
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1044

Analyze 5-[(3aR,7aS)-1,3-dimethyl-2-oxo-4,6,7,7a-tetrahydro-3aH-imidazo[4,5-c]pyridin-5-yl]-7-amino-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidine-6-carbonitrile;7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(6-methylquinolin-3-yl)pyrazolo[1,5-a]pyrimidine-6-carbonitrile;7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-6-carbonitrile;7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidine-6-carbonitrile;7-amino-5-(5-oxo-1,4-diazepan-1-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidine-6-carbonitrile with MolForge

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Launch Full Analysis

Related Compounds

1-[1-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidin-4-yl]pyrrolidin-2-one;7-amino-5-(1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-7-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidine-6-carbonitrile;7-amino-3-quinolin-3-yl-5-thiomorpholin-4-ylpyrazolo[1,5-a]pyrimidine-6-carbonitrile;6-bromo-5-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-quinolin-3-yl-5-[2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 157841351
4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperazin-2-one;N-[[1-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidin-4-yl]methyl]methanesulfonamide;1-[1-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidin-4-yl]pyrrolidin-2-one;6-bromo-5-(6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-3-quinolin-3-yl-5-[2-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrazin-7-yl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 159054750
N-[6-[2-(4-cyanophenyl)pyrazol-3-yl]-7-methyl-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-methylsulfinylpropanamide;N-[6-[2-(4-cyanophenyl)pyrazol-3-yl]-7-methyl-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]-3-methylsulfonylpropanamide
CID 159942365
5-[8-[8-(4-Cyanophenyl)sulfonyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-5-yl]-2-[[3-[2-[[1-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]pyrazol-4-yl]amino]-[1,2,4]triazolo[1,5-a]pyridin-8-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]sulfonyl]benzonitrile
CID 129270212
5-[(3aR,7aS)-3-methyl-2-oxo-1,3a,4,6,7,7a-hexahydroimidazo[4,5-c]pyridin-5-yl]-7-amino-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidine-6-carbonitrile;N-[[1-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidin-4-yl]methyl]methanesulfonamide;6-bromo-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-[4-(5-methyl-1,1-dioxo-1,2,5-thiadiazolidin-2-yl)piperidin-1-yl]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;6-bromo-5-(4-methylsulfonyl-1,4-diazepan-1-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine
CID 157163671
CID 157319381
CID 157319381
1-[3-(7-Fluoro-6-methylquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]piperidin-4-amine;6-methyl-4-[6-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline;1-[3-(2-methylquinolin-4-yl)pyrazolo[1,5-a]pyrimidin-6-yl]piperidin-4-amine;1-[4-[4-(3-quinolin-4-ylpyrazolo[1,5-a]pyrimidin-6-yl)piperazin-1-yl]piperidin-1-yl]ethanone
CID 157441105
6-[7-amino-6-chloro-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-5,7-dihydro-1H-pyrrolo[3,4-d]pyrimidine-2,4-dione;6-[7-amino-3-(1-methylpyrrol-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]-5,7-dihydro-1H-pyrrolo[3,4-d]pyrimidine-2,4-dione;6-(7-amino-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-5,7-dihydro-1H-pyrrolo[3,4-d]pyrimidine-2,4-dione;5-[(4-methoxypiperidin-1-yl)methyl]-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;3-quinolin-3-yl-5-(thiomorpholin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 157452518
1-[7-Amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(5-methyl-6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-[6-(2-methylphenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(6-methylquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(4-phenylphenyl)pyrazolo[1,5-a]pyrimidin-6-yl]ethanone
CID 157601042
N-[2-[(3S)-3-[7-(dimethylamino)-5,6-dimethylpyrazolo[1,5-a]pyrimidin-2-yl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-methylphenyl]methanesulfonamide;N-[2-[(3S)-3-(5,6-dimethyl-7-oxo-4H-pyrazolo[1,5-a]pyridin-2-yl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-methylphenyl]methanesulfonamide;N-[2-[(2S)-2-(5,6-dimethyl-7-oxo-4H-pyrazolo[1,5-a]pyridin-2-yl)piperidine-1-carbonyl]-3-methylphenyl]methanesulfonamide;N-[2-[(3S)-3-(5,6-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]-4-methylphenyl]methanesulfonamide;N-[2-[(2R,3R)-2-(5,6-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)-3-methylpiperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide;N-[2-[(2R,3S)-2-(5,6-dimethylpyrazolo[1,5-a]pyrimidin-2-yl)-3-methylpiperidine-1-carbonyl]-4-methylphenyl]methanesulfonamide
CID 157620428
2-[[8-amino-6-(2-methylidene-2-oxo-1,3-dihydro-[1,2]thiazolo[4,3-b]pyridin-6-yl)-2,7-naphthyridin-3-yl]amino]-4,5,6,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-7-one;2-[[8-amino-6-(7-methyl-2-oxo-1,3-dihydro-[1,2]thiazolo[4,3-b]pyridin-6-yl)-2,7-naphthyridin-3-yl]amino]-6-methyl-5,8-dihydro-4H-pyrazolo[1,5-d][1,4]diazepin-7-one;2-[[8-amino-6-(7-methyl-2-oxo-1,3-dihydro-[1,2]thiazolo[4,3-b]pyridin-6-yl)-2,7-naphthyridin-3-yl]amino]-4,5,6,8-tetrahydropyrazolo[1,5-d][1,4]diazepin-7-one;3-(7-methyl-2-methylidene-2-oxo-1,3-dihydro-[1,2]thiazolo[4,3-b]pyridin-6-yl)-6-N-(1,4,7,13-tetrazatricyclo[8.3.0.03,7]trideca-3,5,10,12-tetraen-12-yl)-2,7-naphthyridine-1,6-diamine;3-(7-methyl-2-oxo-1,3-dihydro-[1,2]thiazolo[4,3-b]pyridin-6-yl)-6-N-(1,4,7,13-tetrazatricyclo[8.3.0.03,7]trideca-3,5,10,12-tetraen-12-yl)-2,7-naphthyridine-1,6-diamine
CID 157631034
4-[7-amino-6-bromo-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-N-ethylpiperidine-1-carboxamide;4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)-N-ethylpiperidine-1-carboxamide;6-bromo-5-(1-propylsulfonylpiperidin-4-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-7-amine;ethyl 4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate;methyl 4-(7-amino-6-bromo-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidin-5-yl)piperidine-1-carboxylate
CID 157742225

Frequently Asked Questions

What is the IUPAC name of 5-[(3aR,7aS)-1,3-dimethyl-2-oxo-4,6,7,7a-tetrahydro-3aH-imidazo[4,5-c]pyridin-5-yl]-7-amino-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidine-6-carbonitrile;7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(6-methylquinolin-3-yl)pyrazolo[1,5-a]pyrimidine-6-carbonitrile;7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-6-carbonitrile;7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidine-6-carbonitrile;7-amino-5-(5-oxo-1,4-diazepan-1-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidine-6-carbonitrile?
The IUPAC name of 5-[(3aR,7aS)-1,3-dimethyl-2-oxo-4,6,7,7a-tetrahydro-3aH-imidazo[4,5-c]pyridin-5-yl]-7-amino-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidine-6-carbonitrile;7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(6-methylquinolin-3-yl)pyrazolo[1,5-a]pyrimidine-6-carbonitrile;7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-6-carbonitrile;7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidine-6-carbonitrile;7-amino-5-(5-oxo-1,4-diazepan-1-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidine-6-carbonitrile (CID 158480453) is 5-[(3aR,7aS)-1,3-dimethyl-2-oxo-4,6,7,7a-tetrahydro-3aH-imidazo[4,5-c]pyridin-5-yl]-7-amino-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidine-6-carbonitrile;7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(6-methylquinolin-3-yl)pyrazolo[1,5-a]pyrimidine-6-carbonitrile;7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-6-carbonitrile;7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidine-6-carbonitrile;7-amino-5-(5-oxo-1,4-diazepan-1-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidine-6-carbonitrile.
What is the SMILES notation for 5-[(3aR,7aS)-1,3-dimethyl-2-oxo-4,6,7,7a-tetrahydro-3aH-imidazo[4,5-c]pyridin-5-yl]-7-amino-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidine-6-carbonitrile;7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(6-methylquinolin-3-yl)pyrazolo[1,5-a]pyrimidine-6-carbonitrile;7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-6-carbonitrile;7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidine-6-carbonitrile;7-amino-5-(5-oxo-1,4-diazepan-1-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidine-6-carbonitrile?
The canonical SMILES for 5-[(3aR,7aS)-1,3-dimethyl-2-oxo-4,6,7,7a-tetrahydro-3aH-imidazo[4,5-c]pyridin-5-yl]-7-amino-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidine-6-carbonitrile;7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(6-methylquinolin-3-yl)pyrazolo[1,5-a]pyrimidine-6-carbonitrile;7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-6-carbonitrile;7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidine-6-carbonitrile;7-amino-5-(5-oxo-1,4-diazepan-1-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidine-6-carbonitrile is CN1C(=O)N(C)[C@H]2CCN(c3nc4c(-c5cnc6ccccc6c5)cnn4c(N)c3C#N)C[C@H]21.Cc1ccc2ncc(-c3cnn4c(N)c(C#N)c(N5CCS(=O)(=O)CC5)nc34)cc2c1.N#Cc1c(N2CCNC(=O)CC2)nc2c(-c3cnc4ccccc4c3)cnn2c1N.N#Cc1c(N2CCS(=O)(=O)CC2)nc2c(-c3ccc(-c4cccnc4)nc3)cnn2c1N.N#Cc1c(N2CCS(=O)(=O)CC2)nc2c(-c3cnc4ccccc4c3)cnn2c1N.
What is the InChIKey of 5-[(3aR,7aS)-1,3-dimethyl-2-oxo-4,6,7,7a-tetrahydro-3aH-imidazo[4,5-c]pyridin-5-yl]-7-amino-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidine-6-carbonitrile;7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(6-methylquinolin-3-yl)pyrazolo[1,5-a]pyrimidine-6-carbonitrile;7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-6-carbonitrile;7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidine-6-carbonitrile;7-amino-5-(5-oxo-1,4-diazepan-1-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidine-6-carbonitrile?
The InChIKey is HHLMYLGXSCOERT-LBZJOYSQSA-N. The full InChI is InChI=1S/C24H23N9O.C21H18N8O2S.C21H18N8O.C21H19N7O2S.C20H17N7O2S/c1-30-19-7-8-32(13-20(19)31(2)24(30)34)22-16(10-25)21(26)33-23(29-22)17(12-28-33)15-9-14-5-3-4-6-18(14)27-11-15;22-10-16-19(23)29-21(27-20(16)28-6-8-32(30,31)9-7-28)17(13-26-29)14-3-4-18(25-12-14)15-2-1-5-24-11-15;22-10-15-19(23)29-21(27-20(15)28-7-5-18(30)24-6-8-28)16(12-26-29)14-9-13-3-1-2-4-17(13)25-11-14;1-13-2-3-18-14(8-13)9-15(11-24-18)17-12-25-28-19(23)16(10-22)20(26-21(17)28)27-4-6-31(29,30)7-5-27;21-10-15-18(22)27-20(25-19(15)26-5-7-30(28,29)8-6-26)16(12-24-27)14-9-13-3-1-2-4-17(13)23-11-14/h3-6,9,11-12,19-20H,7-8,13,26H2,1-2H3;1-5,11-13H,6-9,23H2;1-4,9,11-12H,5-8,23H2,(H,24,30);2-3,8-9,11-12H,4-7,23H2,1H3;1-4,9,11-12H,5-8,22H2/t19-,20+;;;;/m0..../s1.
What are the key properties of 5-[(3aR,7aS)-1,3-dimethyl-2-oxo-4,6,7,7a-tetrahydro-3aH-imidazo[4,5-c]pyridin-5-yl]-7-amino-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidine-6-carbonitrile;7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(6-methylquinolin-3-yl)pyrazolo[1,5-a]pyrimidine-6-carbonitrile;7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-6-carbonitrile;7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidine-6-carbonitrile;7-amino-5-(5-oxo-1,4-diazepan-1-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidine-6-carbonitrile?
5-[(3aR,7aS)-1,3-dimethyl-2-oxo-4,6,7,7a-tetrahydro-3aH-imidazo[4,5-c]pyridin-5-yl]-7-amino-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidine-6-carbonitrile;7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(6-methylquinolin-3-yl)pyrazolo[1,5-a]pyrimidine-6-carbonitrile;7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-6-carbonitrile;7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidine-6-carbonitrile;7-amino-5-(5-oxo-1,4-diazepan-1-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidine-6-carbonitrile has a molecular weight of 2151.40 g/mol, XLogP of 9.18, 11 rotatable bonds, 6 hydrogen bond donors, and 44 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3aR,7aS)-1,3-dimethyl-2-oxo-4,6,7,7a-tetrahydro-3aH-imidazo[4,5-c]pyridin-5-yl]-7-amino-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidine-6-carbonitrile;7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(6-methylquinolin-3-yl)pyrazolo[1,5-a]pyrimidine-6-carbonitrile;7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-(6-pyridin-3-yl-3-pyridinyl)pyrazolo[1,5-a]pyrimidine-6-carbonitrile;7-amino-5-(1,1-dioxo-1,4-thiazinan-4-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidine-6-carbonitrile;7-amino-5-(5-oxo-1,4-diazepan-1-yl)-3-quinolin-3-ylpyrazolo[1,5-a]pyrimidine-6-carbonitrile is sourced from PubChem (CID 158480453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).