8-(2-methoxypyrimidin-5-yl)-2-(3-methylphenyl)-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one;8-(1-methyl-6-oxo-3-pyridinyl)-2-phenyl-3-[(2R)-1-([1,3]thiazolo[4,5-c]pyridin-4-yl)propan-2-yl]isoquinolin-1-one;2-phenyl-8-(5,6,7,8-tetrahydroquinolin-3-yl)-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one

C90H74N16O5S3 — CID 158565499

IUPAC8-(2-methoxypyrimidin-5-yl)-2-(3-methylphenyl)-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one;8-(1-methyl-6-oxo-3-pyridinyl)-2-phenyl-3-[(2R)-1-([1,3]thiazolo[4,5-c]pyridin-4-yl)propan-2-yl]isoquinolin-1-one;2-phenyl-8-(5,6,7,8-tetrahydroquinolin-3-yl)-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one
SMILESCOc1ncc(-c2cccc3cc([C@H](C)Nc4ncnc5scnc45)n(-c4cccc(C)c4)c(=O)c23)cn1.C[C@H](Cc1nccc2scnc12)c1cc2cccc(-c3ccc(=O)n(C)c3)c2c(=O)n1-c1ccccc1.C[C@H](Nc1nccc2scnc12)c1cc2cccc(-c3cnc4c(c3)CCCC4)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C32H27N5OS.C30H24N4O2S.C28H23N7O2S/c1-20(36-31-30-28(14-15-33-31)39-19-35-30)27-17-22-9-7-12-25(23-16-21-8-5-6-13-26(21)34-18-23)29(22)32(38)37(27)24-10-3-2-4-11-24;1-19(15-24-29-26(13-14-31-24)37-18-32-29)25-16-20-7-6-10-23(21-11-12-27(35)33(2)17-21)28(20)30(36)34(25)22-8-4-3-5-9-22;1-16-6-4-8-20(10-16)35-22(17(2)34-25-24-26(32-14-31-25)38-15-33-24)11-18-7-5-9-21(23(18)27(35)36)19-12-29-28(37-3)30-13-19/h2-4,7,9-12,14-20H,5-6,8,13H2,1H3,(H,33,36);3-14,16-19H,15H2,1-2H3;4-15,17H,1-3H3,(H,31,32,34)/t20-;19-;17-/m010/s1
InChIKeyHRKQRPRXJKTECZ-OVQMEMRXSA-N
MW1555.89 g/mol
LogP18.15
Rot. Bonds16

About 8-(2-methoxypyrimidin-5-yl)-2-(3-methylphenyl)-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one;8-(1-methyl-6-oxo-3-pyridinyl)-2-phenyl-3-[(2R)-1-([1,3]thiazolo[4,5-c]pyridin-4-yl)propan-2-yl]isoquinolin-1-one;2-phenyl-8-(5,6,7,8-tetrahydroquinolin-3-yl)-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one

8-(2-methoxypyrimidin-5-yl)-2-(3-methylphenyl)-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one;8-(1-methyl-6-oxo-3-pyridinyl)-2-phenyl-3-[(2R)-1-([1,3]thiazolo[4,5-c]pyridin-4-yl)propan-2-yl]isoquinolin-1-one;2-phenyl-8-(5,6,7,8-tetrahydroquinolin-3-yl)-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one (PubChem CID 158565499) has the molecular formula C90H74N16O5S3 and a molecular weight of 1555.89 g/mol. Its IUPAC name is 8-(2-methoxypyrimidin-5-yl)-2-(3-methylphenyl)-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one;8-(1-methyl-6-oxo-3-pyridinyl)-2-phenyl-3-[(2R)-1-([1,3]thiazolo[4,5-c]pyridin-4-yl)propan-2-yl]isoquinolin-1-one;2-phenyl-8-(5,6,7,8-tetrahydroquinolin-3-yl)-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one.

Molecular Properties

Compound Name8-(2-methoxypyrimidin-5-yl)-2-(3-methylphenyl)-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one;8-(1-methyl-6-oxo-3-pyridinyl)-2-phenyl-3-[(2R)-1-([1,3]thiazolo[4,5-c]pyridin-4-yl)propan-2-yl]isoquinolin-1-one;2-phenyl-8-(5,6,7,8-tetrahydroquinolin-3-yl)-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one
PubChem CID158565499
Molecular FormulaC90H74N16O5S3
Molecular Weight1555.89 g/mol
Exact Mass1554.52
IUPAC Name8-(2-methoxypyrimidin-5-yl)-2-(3-methylphenyl)-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one;8-(1-methyl-6-oxo-3-pyridinyl)-2-phenyl-3-[(2R)-1-([1,3]thiazolo[4,5-c]pyridin-4-yl)propan-2-yl]isoquinolin-1-one;2-phenyl-8-(5,6,7,8-tetrahydroquinolin-3-yl)-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one
SMILESCOc1ncc(-c2cccc3cc([C@H](C)Nc4ncnc5scnc45)n(-c4cccc(C)c4)c(=O)c23)cn1.C[C@H](Cc1nccc2scnc12)c1cc2cccc(-c3ccc(=O)n(C)c3)c2c(=O)n1-c1ccccc1.C[C@H](Nc1nccc2scnc12)c1cc2cccc(-c3cnc4c(c3)CCCC4)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C32H27N5OS.C30H24N4O2S.C28H23N7O2S/c1-20(36-31-30-28(14-15-33-31)39-19-35-30)27-17-22-9-7-12-25(23-16-21-8-5-6-13-26(21)34-18-23)29(22)32(38)37(27)24-10-3-2-4-11-24;1-19(15-24-29-26(13-14-31-24)37-18-32-29)25-16-20-7-6-10-23(21-11-12-27(35)33(2)17-21)28(20)30(36)34(25)22-8-4-3-5-9-22;1-16-6-4-8-20(10-16)35-22(17(2)34-25-24-26(32-14-31-25)38-15-33-24)11-18-7-5-9-21(23(18)27(35)36)19-12-29-28(37-3)30-13-19/h2-4,7,9-12,14-20H,5-6,8,13H2,1H3,(H,33,36);3-14,16-19H,15H2,1-2H3;4-15,17H,1-3H3,(H,31,32,34)/t20-;19-;17-/m010/s1
InChIKeyHRKQRPRXJKTECZ-OVQMEMRXSA-N
XLogP18.15
TPSA250.19 Ų
H-Bond Donors2
H-Bond Acceptors24
Rotatable Bonds16
Heavy Atoms114
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001555.89
LogP ≤ 518.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1024

Analyze 8-(2-methoxypyrimidin-5-yl)-2-(3-methylphenyl)-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one;8-(1-methyl-6-oxo-3-pyridinyl)-2-phenyl-3-[(2R)-1-([1,3]thiazolo[4,5-c]pyridin-4-yl)propan-2-yl]isoquinolin-1-one;2-phenyl-8-(5,6,7,8-tetrahydroquinolin-3-yl)-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one with MolForge

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Related Compounds

2-phenyl-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]-8-[6-(trifluoromethyl)pyridin-3-yl]isoquinolin-1-one
CID 71235783
8-(6-fluoro-5-methyl-3-pyridinyl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one
CID 71235817
8-(5-fluoro-3-pyridinyl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one
CID 71235818
2-(3-fluorophenyl)-8-(2-methoxypyrimidin-5-yl)-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one
CID 71235906
2-Phenyl-3-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]-8-[6-(trifluoromethyl)-3-pyridinyl]isoquinolin-1-one
CID 78043938
8-(6-Fluoro-5-methyl-3-pyridinyl)-2-phenyl-3-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one
CID 78043965
8-(5-Fluoro-3-pyridinyl)-2-phenyl-3-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one
CID 78043966
2-(3-Fluorophenyl)-8-(2-methoxypyrimidin-5-yl)-3-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one
CID 78044024
N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-3-[2-[[2-[2-[2-[2-[4-[(1S)-1-[[(2S)-2-(methylamino)propanoyl]amino]-2-oxo-2-[(2S)-2-(4-phenyl-[1,3]thiazolo[4,5-c]pyridin-2-yl)pyrrolidin-1-yl]ethyl]piperidin-1-yl]-2-oxoethoxy]ethoxy]ethoxy]acetyl]amino]-[1,3]thiazolo[5,4-b]pyridin-5-yl]benzamide
CID 140310378
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
4-(azetidin-1-yl)-2-methyl-5-propan-2-ylpyrimidine;2,4-dimethyl-5-propan-2-ylpyrimidine;4-(4,6-dimethyl-5-propan-2-ylpyrimidin-2-yl)morpholine;2-[methyl-(6-propan-2-yl-3H-indol-2-yl)amino]ethanol;2-[(2-methyl-5-propan-2-ylpyrimidin-4-yl)amino]acetamide;2-methyl-4-(5-propan-2-ylpyrimidin-2-yl)-3H-isoindol-1-one;4-(4-methyl-5-propan-2-ylpyrimidin-2-yl)piperazin-2-one;2-phenyl-5-propan-2-ylthiophene;4-(6-propan-2-yl-3H-indol-2-yl)morpholine;4-propan-2-yl-2-pyridin-4-yl-1,3-thiazole;6-propan-2-ylquinazoline;4-[5-propan-2-yl-4-(trifluoromethyl)pyrimidin-2-yl]piperazin-2-one;1-[4-[5-propan-2-yl-4-(trifluoromethyl)pyrimidin-2-yl]piperazin-1-yl]ethanone;2-propan-2-yl-5-(trifluoromethyl)-1,3,4-thiadiazole
CID 157143412
2-[4-[(3R,5S)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-8-(1-methyl-4-oxo-2,3-dihydroquinolin-3-yl)-6-(2-methylphenyl)pyrido[2,3-d]pyrimidin-7-one;8-(2-methyl-1-oxo-3,4-dihydroisoquinolin-3-yl)-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-6-(pyridin-3-ylamino)pyrido[2,3-d]pyrimidin-7-one;8-(1-methyl-2-oxo-3,4-dihydroquinolin-3-yl)-6-(5-methyl-1,3-thiazol-4-yl)-2-(4-pyrrolidin-3-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-(1-methylpiperidin-2-yl)-8-(4-oxo-2,3-dihydrothiochromen-3-yl)-2-[4-(1,2,3,6-tetrahydropyridin-4-yl)anilino]pyrido[2,3-d]pyrimidin-7-one
CID 157741507

Frequently Asked Questions

What is the IUPAC name of 8-(2-methoxypyrimidin-5-yl)-2-(3-methylphenyl)-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one;8-(1-methyl-6-oxo-3-pyridinyl)-2-phenyl-3-[(2R)-1-([1,3]thiazolo[4,5-c]pyridin-4-yl)propan-2-yl]isoquinolin-1-one;2-phenyl-8-(5,6,7,8-tetrahydroquinolin-3-yl)-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one?
The IUPAC name of 8-(2-methoxypyrimidin-5-yl)-2-(3-methylphenyl)-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one;8-(1-methyl-6-oxo-3-pyridinyl)-2-phenyl-3-[(2R)-1-([1,3]thiazolo[4,5-c]pyridin-4-yl)propan-2-yl]isoquinolin-1-one;2-phenyl-8-(5,6,7,8-tetrahydroquinolin-3-yl)-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one (CID 158565499) is 8-(2-methoxypyrimidin-5-yl)-2-(3-methylphenyl)-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one;8-(1-methyl-6-oxo-3-pyridinyl)-2-phenyl-3-[(2R)-1-([1,3]thiazolo[4,5-c]pyridin-4-yl)propan-2-yl]isoquinolin-1-one;2-phenyl-8-(5,6,7,8-tetrahydroquinolin-3-yl)-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one.
What is the SMILES notation for 8-(2-methoxypyrimidin-5-yl)-2-(3-methylphenyl)-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one;8-(1-methyl-6-oxo-3-pyridinyl)-2-phenyl-3-[(2R)-1-([1,3]thiazolo[4,5-c]pyridin-4-yl)propan-2-yl]isoquinolin-1-one;2-phenyl-8-(5,6,7,8-tetrahydroquinolin-3-yl)-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one?
The canonical SMILES for 8-(2-methoxypyrimidin-5-yl)-2-(3-methylphenyl)-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one;8-(1-methyl-6-oxo-3-pyridinyl)-2-phenyl-3-[(2R)-1-([1,3]thiazolo[4,5-c]pyridin-4-yl)propan-2-yl]isoquinolin-1-one;2-phenyl-8-(5,6,7,8-tetrahydroquinolin-3-yl)-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one is COc1ncc(-c2cccc3cc([C@H](C)Nc4ncnc5scnc45)n(-c4cccc(C)c4)c(=O)c23)cn1.C[C@H](Cc1nccc2scnc12)c1cc2cccc(-c3ccc(=O)n(C)c3)c2c(=O)n1-c1ccccc1.C[C@H](Nc1nccc2scnc12)c1cc2cccc(-c3cnc4c(c3)CCCC4)c2c(=O)n1-c1ccccc1.
What is the InChIKey of 8-(2-methoxypyrimidin-5-yl)-2-(3-methylphenyl)-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one;8-(1-methyl-6-oxo-3-pyridinyl)-2-phenyl-3-[(2R)-1-([1,3]thiazolo[4,5-c]pyridin-4-yl)propan-2-yl]isoquinolin-1-one;2-phenyl-8-(5,6,7,8-tetrahydroquinolin-3-yl)-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one?
The InChIKey is HRKQRPRXJKTECZ-OVQMEMRXSA-N. The full InChI is InChI=1S/C32H27N5OS.C30H24N4O2S.C28H23N7O2S/c1-20(36-31-30-28(14-15-33-31)39-19-35-30)27-17-22-9-7-12-25(23-16-21-8-5-6-13-26(21)34-18-23)29(22)32(38)37(27)24-10-3-2-4-11-24;1-19(15-24-29-26(13-14-31-24)37-18-32-29)25-16-20-7-6-10-23(21-11-12-27(35)33(2)17-21)28(20)30(36)34(25)22-8-4-3-5-9-22;1-16-6-4-8-20(10-16)35-22(17(2)34-25-24-26(32-14-31-25)38-15-33-24)11-18-7-5-9-21(23(18)27(35)36)19-12-29-28(37-3)30-13-19/h2-4,7,9-12,14-20H,5-6,8,13H2,1H3,(H,33,36);3-14,16-19H,15H2,1-2H3;4-15,17H,1-3H3,(H,31,32,34)/t20-;19-;17-/m010/s1.
What are the key properties of 8-(2-methoxypyrimidin-5-yl)-2-(3-methylphenyl)-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one;8-(1-methyl-6-oxo-3-pyridinyl)-2-phenyl-3-[(2R)-1-([1,3]thiazolo[4,5-c]pyridin-4-yl)propan-2-yl]isoquinolin-1-one;2-phenyl-8-(5,6,7,8-tetrahydroquinolin-3-yl)-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one?
8-(2-methoxypyrimidin-5-yl)-2-(3-methylphenyl)-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one;8-(1-methyl-6-oxo-3-pyridinyl)-2-phenyl-3-[(2R)-1-([1,3]thiazolo[4,5-c]pyridin-4-yl)propan-2-yl]isoquinolin-1-one;2-phenyl-8-(5,6,7,8-tetrahydroquinolin-3-yl)-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one has a molecular weight of 1555.89 g/mol, XLogP of 18.15, 16 rotatable bonds, 2 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-methoxypyrimidin-5-yl)-2-(3-methylphenyl)-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one;8-(1-methyl-6-oxo-3-pyridinyl)-2-phenyl-3-[(2R)-1-([1,3]thiazolo[4,5-c]pyridin-4-yl)propan-2-yl]isoquinolin-1-one;2-phenyl-8-(5,6,7,8-tetrahydroquinolin-3-yl)-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one is sourced from PubChem (CID 158565499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).