8-(2-methoxypyrimidin-5-yl)-3-[(1S)-1-[[2-methyl-5-(1,3-thiazol-5-yl)pyrimidin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one;3-[(1S)-1-[[5-(2-methoxy-1,3-thiazol-4-yl)-2-methylpyrimidin-4-yl]amino]ethyl]-8-(1-methyl-6-oxo-3-pyridinyl)-2-phenylisoquinolin-1-one;8-(1-methyl-6-oxo-3-pyridinyl)-3-[(1S)-1-[[2-methyl-5-(1,3-thiazol-4-yl)pyrimidin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one

C93H79N19O7S3 — CID 157223195

IUPAC8-(2-methoxypyrimidin-5-yl)-3-[(1S)-1-[[2-methyl-5-(1,3-thiazol-5-yl)pyrimidin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one;3-[(1S)-1-[[5-(2-methoxy-1,3-thiazol-4-yl)-2-methylpyrimidin-4-yl]amino]ethyl]-8-(1-methyl-6-oxo-3-pyridinyl)-2-phenylisoquinolin-1-one;8-(1-methyl-6-oxo-3-pyridinyl)-3-[(1S)-1-[[2-methyl-5-(1,3-thiazol-4-yl)pyrimidin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one
SMILESCOc1nc(-c2cnc(C)nc2N[C@@H](C)c2cc3cccc(-c4ccc(=O)n(C)c4)c3c(=O)n2-c2ccccc2)cs1.COc1ncc(-c2cccc3cc([C@H](C)Nc4nc(C)ncc4-c4cncs4)n(-c4ccccc4)c(=O)c23)cn1.Cc1ncc(-c2cscn2)c(N[C@@H](C)c2cc3cccc(-c4ccc(=O)n(C)c4)c3c(=O)n2-c2ccccc2)n1
InChIInChI=1S/C32H28N6O3S.C31H26N6O2S.C30H25N7O2S/c1-19(34-30-25(16-33-20(2)35-30)26-18-42-32(36-26)41-4)27-15-21-9-8-12-24(22-13-14-28(39)37(3)17-22)29(21)31(40)38(27)23-10-6-5-7-11-23;1-19(34-30-25(15-32-20(2)35-30)26-17-40-18-33-26)27-14-21-8-7-11-24(22-12-13-28(38)36(3)16-22)29(21)31(39)37(27)23-9-5-4-6-10-23;1-18(35-28-24(15-32-19(2)36-28)26-16-31-17-40-26)25-12-20-8-7-11-23(21-13-33-30(39-3)34-14-21)27(20)29(38)37(25)22-9-5-4-6-10-22/h5-19H,1-4H3,(H,33,34,35);4-19H,1-3H3,(H,32,34,35);4-18H,1-3H3,(H,32,35,36)/t2*19-;18-/m000/s1
InChIKeyATFUYYUXALXILI-JNVMLISYSA-N
MW1670.98 g/mol
LogP17.36
Rot. Bonds20

About 8-(2-methoxypyrimidin-5-yl)-3-[(1S)-1-[[2-methyl-5-(1,3-thiazol-5-yl)pyrimidin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one;3-[(1S)-1-[[5-(2-methoxy-1,3-thiazol-4-yl)-2-methylpyrimidin-4-yl]amino]ethyl]-8-(1-methyl-6-oxo-3-pyridinyl)-2-phenylisoquinolin-1-one;8-(1-methyl-6-oxo-3-pyridinyl)-3-[(1S)-1-[[2-methyl-5-(1,3-thiazol-4-yl)pyrimidin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one

8-(2-methoxypyrimidin-5-yl)-3-[(1S)-1-[[2-methyl-5-(1,3-thiazol-5-yl)pyrimidin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one;3-[(1S)-1-[[5-(2-methoxy-1,3-thiazol-4-yl)-2-methylpyrimidin-4-yl]amino]ethyl]-8-(1-methyl-6-oxo-3-pyridinyl)-2-phenylisoquinolin-1-one;8-(1-methyl-6-oxo-3-pyridinyl)-3-[(1S)-1-[[2-methyl-5-(1,3-thiazol-4-yl)pyrimidin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one (PubChem CID 157223195) has the molecular formula C93H79N19O7S3 and a molecular weight of 1670.98 g/mol. Its IUPAC name is 8-(2-methoxypyrimidin-5-yl)-3-[(1S)-1-[[2-methyl-5-(1,3-thiazol-5-yl)pyrimidin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one;3-[(1S)-1-[[5-(2-methoxy-1,3-thiazol-4-yl)-2-methylpyrimidin-4-yl]amino]ethyl]-8-(1-methyl-6-oxo-3-pyridinyl)-2-phenylisoquinolin-1-one;8-(1-methyl-6-oxo-3-pyridinyl)-3-[(1S)-1-[[2-methyl-5-(1,3-thiazol-4-yl)pyrimidin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one.

Molecular Properties

Compound Name8-(2-methoxypyrimidin-5-yl)-3-[(1S)-1-[[2-methyl-5-(1,3-thiazol-5-yl)pyrimidin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one;3-[(1S)-1-[[5-(2-methoxy-1,3-thiazol-4-yl)-2-methylpyrimidin-4-yl]amino]ethyl]-8-(1-methyl-6-oxo-3-pyridinyl)-2-phenylisoquinolin-1-one;8-(1-methyl-6-oxo-3-pyridinyl)-3-[(1S)-1-[[2-methyl-5-(1,3-thiazol-4-yl)pyrimidin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one
PubChem CID157223195
Molecular FormulaC93H79N19O7S3
Molecular Weight1670.98 g/mol
Exact Mass1669.56
IUPAC Name8-(2-methoxypyrimidin-5-yl)-3-[(1S)-1-[[2-methyl-5-(1,3-thiazol-5-yl)pyrimidin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one;3-[(1S)-1-[[5-(2-methoxy-1,3-thiazol-4-yl)-2-methylpyrimidin-4-yl]amino]ethyl]-8-(1-methyl-6-oxo-3-pyridinyl)-2-phenylisoquinolin-1-one;8-(1-methyl-6-oxo-3-pyridinyl)-3-[(1S)-1-[[2-methyl-5-(1,3-thiazol-4-yl)pyrimidin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one
SMILESCOc1nc(-c2cnc(C)nc2N[C@@H](C)c2cc3cccc(-c4ccc(=O)n(C)c4)c3c(=O)n2-c2ccccc2)cs1.COc1ncc(-c2cccc3cc([C@H](C)Nc4nc(C)ncc4-c4cncs4)n(-c4ccccc4)c(=O)c23)cn1.Cc1ncc(-c2cscn2)c(N[C@@H](C)c2cc3cccc(-c4ccc(=O)n(C)c4)c3c(=O)n2-c2ccccc2)n1
InChIInChI=1S/C32H28N6O3S.C31H26N6O2S.C30H25N7O2S/c1-19(34-30-25(16-33-20(2)35-30)26-18-42-32(36-26)41-4)27-15-21-9-8-12-24(22-13-14-28(39)37(3)17-22)29(21)31(40)38(27)23-10-6-5-7-11-23;1-19(34-30-25(15-32-20(2)35-30)26-17-40-18-33-26)27-14-21-8-7-11-24(22-12-13-28(38)36(3)16-22)29(21)31(39)37(27)23-9-5-4-6-10-23;1-18(35-28-24(15-32-19(2)36-28)26-16-31-17-40-26)25-12-20-8-7-11-23(21-13-33-30(39-3)34-14-21)27(20)29(38)37(25)22-9-5-4-6-10-22/h5-19H,1-4H3,(H,33,34,35);4-19H,1-3H3,(H,32,34,35);4-18H,1-3H3,(H,32,35,36)/t2*19-;18-/m000/s1
InChIKeyATFUYYUXALXILI-JNVMLISYSA-N
XLogP17.36
TPSA306.34 Ų
H-Bond Donors3
H-Bond Acceptors29
Rotatable Bonds20
Heavy Atoms122
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001670.98
LogP ≤ 517.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1029

Analyze 8-(2-methoxypyrimidin-5-yl)-3-[(1S)-1-[[2-methyl-5-(1,3-thiazol-5-yl)pyrimidin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one;3-[(1S)-1-[[5-(2-methoxy-1,3-thiazol-4-yl)-2-methylpyrimidin-4-yl]amino]ethyl]-8-(1-methyl-6-oxo-3-pyridinyl)-2-phenylisoquinolin-1-one;8-(1-methyl-6-oxo-3-pyridinyl)-3-[(1S)-1-[[2-methyl-5-(1,3-thiazol-4-yl)pyrimidin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[3-Fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-(5-piperidin-4-yl-2-pyridinyl)-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one
CID 71249824
6-[4-(1-Acetylpyrrolidin-3-yl)-2-(trifluoromethyl)phenyl]-2-(4-piperazin-1-ylanilino)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one
CID 89637400
2-[3-Fluoro-4-(3-methylpiperazin-1-yl)anilino]-6-[5-(1-methylpyrrolidin-2-yl)-2-pyridinyl]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one
CID 90210755
[(3R)-3-[[3-[4-[(3R)-5,5-difluoro-3-methyl-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidine-1-carbonyl]-2-methyl-1,3-thiazol-5-yl]-2-methylphenyl]methyl]-5,5-difluoro-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-[5-(4-fluorophenyl)-2-methyl-1,3-thiazol-4-yl]methanone
CID 130341617
bis[[3-[8-(2,6-difluorophenyl)-2-(1H-imidazol-2-ylmethylamino)-7-oxopyrido[2,3-d]pyrimidin-4-yl]-4-methylbenzoyl]-(1,3-thiazol-2-yl)amino] sulfate
CID 140117047
ethane;[5-methyl-2-(3-methylimidazol-4-yl)phenyl]-[(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone;[5-methyl-2-(1,3-thiazol-5-yl)phenyl]-[(2S,3R)-3-methyl-2-[[[5-(trifluoromethyl)-2-pyridinyl]amino]methyl]piperidin-1-yl]methanone
CID 144902963
9-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)methyl]-3-pyridinyl]piperazin-1-yl]-N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methyl-9-oxononanamide
CID 147198704
5-[4-[6-[(6-acetyl-8-cyclopentyl-5-methyl-7-oxopyrido[2,3-d]pyrimidin-2-yl)methyl]-3-pyridinyl]piperazin-1-yl]-N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[(2S)-2-[4-(4-fluorobenzoyl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methyl-5-oxopentanamide
CID 157355033
6-[4-Methyl-6-(oxan-4-yl)-3-pyridinyl]-2-[4-(pyrrolidin-3-ylamino)anilino]-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-(2-methyl-4-piperidin-4-ylphenyl)-8-phenyl-2-(4-piperidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[3-methyl-5-(1,3,4-thiadiazol-2-yl)-2-pyridinyl]-2-(4-piperazin-1-ylanilino)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one
CID 158150449
6-[4-Methyl-6-(oxan-4-yl)-3-pyridinyl]-2-[4-(pyrrolidin-3-ylamino)anilino]-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-(2-methyl-4-piperidin-4-ylphenyl)-8-phenyl-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-[3-methyl-5-(1,3,4-thiadiazol-2-yl)-2-pyridinyl]-2-(4-piperazin-1-ylanilino)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one
CID 158153469
2-methyl-N-[(1S)-1-[8-[2-(4-methyl-1,3-thiazol-2-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[1-oxo-2-phenyl-8-[2-(1,3-thiazol-2-yl)ethynyl]isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[1-oxo-2-phenyl-8-(3,3,3-trifluoroprop-1-ynyl)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 158690961
8-(cyclopropylmethyl)-6-[5-(1-methylpyrrolidin-2-yl)-2-pyridinyl]-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-8-ethyl-6-[2-(1,3-thiazol-5-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one;2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-8-propan-2-yl-6-[4-(3H-pyrrol-5-yl)phenyl]pyrido[2,3-d]pyrimidin-7-one
CID 158969635

Frequently Asked Questions

What is the IUPAC name of 8-(2-methoxypyrimidin-5-yl)-3-[(1S)-1-[[2-methyl-5-(1,3-thiazol-5-yl)pyrimidin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one;3-[(1S)-1-[[5-(2-methoxy-1,3-thiazol-4-yl)-2-methylpyrimidin-4-yl]amino]ethyl]-8-(1-methyl-6-oxo-3-pyridinyl)-2-phenylisoquinolin-1-one;8-(1-methyl-6-oxo-3-pyridinyl)-3-[(1S)-1-[[2-methyl-5-(1,3-thiazol-4-yl)pyrimidin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one?
The IUPAC name of 8-(2-methoxypyrimidin-5-yl)-3-[(1S)-1-[[2-methyl-5-(1,3-thiazol-5-yl)pyrimidin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one;3-[(1S)-1-[[5-(2-methoxy-1,3-thiazol-4-yl)-2-methylpyrimidin-4-yl]amino]ethyl]-8-(1-methyl-6-oxo-3-pyridinyl)-2-phenylisoquinolin-1-one;8-(1-methyl-6-oxo-3-pyridinyl)-3-[(1S)-1-[[2-methyl-5-(1,3-thiazol-4-yl)pyrimidin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one (CID 157223195) is 8-(2-methoxypyrimidin-5-yl)-3-[(1S)-1-[[2-methyl-5-(1,3-thiazol-5-yl)pyrimidin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one;3-[(1S)-1-[[5-(2-methoxy-1,3-thiazol-4-yl)-2-methylpyrimidin-4-yl]amino]ethyl]-8-(1-methyl-6-oxo-3-pyridinyl)-2-phenylisoquinolin-1-one;8-(1-methyl-6-oxo-3-pyridinyl)-3-[(1S)-1-[[2-methyl-5-(1,3-thiazol-4-yl)pyrimidin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one.
What is the SMILES notation for 8-(2-methoxypyrimidin-5-yl)-3-[(1S)-1-[[2-methyl-5-(1,3-thiazol-5-yl)pyrimidin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one;3-[(1S)-1-[[5-(2-methoxy-1,3-thiazol-4-yl)-2-methylpyrimidin-4-yl]amino]ethyl]-8-(1-methyl-6-oxo-3-pyridinyl)-2-phenylisoquinolin-1-one;8-(1-methyl-6-oxo-3-pyridinyl)-3-[(1S)-1-[[2-methyl-5-(1,3-thiazol-4-yl)pyrimidin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one?
The canonical SMILES for 8-(2-methoxypyrimidin-5-yl)-3-[(1S)-1-[[2-methyl-5-(1,3-thiazol-5-yl)pyrimidin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one;3-[(1S)-1-[[5-(2-methoxy-1,3-thiazol-4-yl)-2-methylpyrimidin-4-yl]amino]ethyl]-8-(1-methyl-6-oxo-3-pyridinyl)-2-phenylisoquinolin-1-one;8-(1-methyl-6-oxo-3-pyridinyl)-3-[(1S)-1-[[2-methyl-5-(1,3-thiazol-4-yl)pyrimidin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one is COc1nc(-c2cnc(C)nc2N[C@@H](C)c2cc3cccc(-c4ccc(=O)n(C)c4)c3c(=O)n2-c2ccccc2)cs1.COc1ncc(-c2cccc3cc([C@H](C)Nc4nc(C)ncc4-c4cncs4)n(-c4ccccc4)c(=O)c23)cn1.Cc1ncc(-c2cscn2)c(N[C@@H](C)c2cc3cccc(-c4ccc(=O)n(C)c4)c3c(=O)n2-c2ccccc2)n1.
What is the InChIKey of 8-(2-methoxypyrimidin-5-yl)-3-[(1S)-1-[[2-methyl-5-(1,3-thiazol-5-yl)pyrimidin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one;3-[(1S)-1-[[5-(2-methoxy-1,3-thiazol-4-yl)-2-methylpyrimidin-4-yl]amino]ethyl]-8-(1-methyl-6-oxo-3-pyridinyl)-2-phenylisoquinolin-1-one;8-(1-methyl-6-oxo-3-pyridinyl)-3-[(1S)-1-[[2-methyl-5-(1,3-thiazol-4-yl)pyrimidin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one?
The InChIKey is ATFUYYUXALXILI-JNVMLISYSA-N. The full InChI is InChI=1S/C32H28N6O3S.C31H26N6O2S.C30H25N7O2S/c1-19(34-30-25(16-33-20(2)35-30)26-18-42-32(36-26)41-4)27-15-21-9-8-12-24(22-13-14-28(39)37(3)17-22)29(21)31(40)38(27)23-10-6-5-7-11-23;1-19(34-30-25(15-32-20(2)35-30)26-17-40-18-33-26)27-14-21-8-7-11-24(22-12-13-28(38)36(3)16-22)29(21)31(39)37(27)23-9-5-4-6-10-23;1-18(35-28-24(15-32-19(2)36-28)26-16-31-17-40-26)25-12-20-8-7-11-23(21-13-33-30(39-3)34-14-21)27(20)29(38)37(25)22-9-5-4-6-10-22/h5-19H,1-4H3,(H,33,34,35);4-19H,1-3H3,(H,32,34,35);4-18H,1-3H3,(H,32,35,36)/t2*19-;18-/m000/s1.
What are the key properties of 8-(2-methoxypyrimidin-5-yl)-3-[(1S)-1-[[2-methyl-5-(1,3-thiazol-5-yl)pyrimidin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one;3-[(1S)-1-[[5-(2-methoxy-1,3-thiazol-4-yl)-2-methylpyrimidin-4-yl]amino]ethyl]-8-(1-methyl-6-oxo-3-pyridinyl)-2-phenylisoquinolin-1-one;8-(1-methyl-6-oxo-3-pyridinyl)-3-[(1S)-1-[[2-methyl-5-(1,3-thiazol-4-yl)pyrimidin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one?
8-(2-methoxypyrimidin-5-yl)-3-[(1S)-1-[[2-methyl-5-(1,3-thiazol-5-yl)pyrimidin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one;3-[(1S)-1-[[5-(2-methoxy-1,3-thiazol-4-yl)-2-methylpyrimidin-4-yl]amino]ethyl]-8-(1-methyl-6-oxo-3-pyridinyl)-2-phenylisoquinolin-1-one;8-(1-methyl-6-oxo-3-pyridinyl)-3-[(1S)-1-[[2-methyl-5-(1,3-thiazol-4-yl)pyrimidin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one has a molecular weight of 1670.98 g/mol, XLogP of 17.36, 20 rotatable bonds, 3 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-methoxypyrimidin-5-yl)-3-[(1S)-1-[[2-methyl-5-(1,3-thiazol-5-yl)pyrimidin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one;3-[(1S)-1-[[5-(2-methoxy-1,3-thiazol-4-yl)-2-methylpyrimidin-4-yl]amino]ethyl]-8-(1-methyl-6-oxo-3-pyridinyl)-2-phenylisoquinolin-1-one;8-(1-methyl-6-oxo-3-pyridinyl)-3-[(1S)-1-[[2-methyl-5-(1,3-thiazol-4-yl)pyrimidin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one is sourced from PubChem (CID 157223195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).