8-chloro-2-phenyl-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;2-cyclohexyl-8-methyl-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;8-methyl-2-phenyl-3-[(1S)-1-(quinazolin-4-ylamino)ethyl]isoquinolin-1-one;8-methyl-3-[1-(7H-purin-6-ylamino)ethyl]-2-(2-pyrrolidin-1-ylethyl)isoquinolin-1-one;sulfane

C94H94ClN23O4S — CID 157146816

IUPAC8-chloro-2-phenyl-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;2-cyclohexyl-8-methyl-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;8-methyl-2-phenyl-3-[(1S)-1-(quinazolin-4-ylamino)ethyl]isoquinolin-1-one;8-methyl-3-[1-(7H-purin-6-ylamino)ethyl]-2-(2-pyrrolidin-1-ylethyl)isoquinolin-1-one;sulfane
SMILESCC(Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1.Cc1cccc2cc(C(C)Nc3ncnc4nc[nH]c34)n(C3CCCCC3)c(=O)c12.Cc1cccc2cc(C(C)Nc3ncnc4nc[nH]c34)n(CCN3CCCC3)c(=O)c12.Cc1cccc2cc([C@H](C)Nc3ncnc4ccccc34)n(-c3ccccc3)c(=O)c12.S
InChIInChI=1S/C26H22N4O.C23H27N7O.C23H26N6O.C22H17ClN6O.H2S/c1-17-9-8-10-19-15-23(30(26(31)24(17)19)20-11-4-3-5-12-20)18(2)29-25-21-13-6-7-14-22(21)27-16-28-25;1-15-6-5-7-17-12-18(16(2)28-22-20-21(25-13-24-20)26-14-27-22)30(23(31)19(15)17)11-10-29-8-3-4-9-29;1-14-7-6-8-16-11-18(29(23(30)19(14)16)17-9-4-3-5-10-17)15(2)28-22-20-21(25-12-24-20)26-13-27-22;1-13(28-21-19-20(25-11-24-19)26-12-27-21)17-10-14-6-5-9-16(23)18(14)22(30)29(17)15-7-3-2-4-8-15;/h3-16,18H,1-2H3,(H,27,28,29);5-7,12-14,16H,3-4,8-11H2,1-2H3,(H2,24,25,26,27,28);6-8,11-13,15,17H,3-5,9-10H2,1-2H3,(H2,24,25,26,27,28);2-13H,1H3,(H2,24,25,26,27,28);1H2/t18-;;;;/m0..../s1
InChIKeyAKULEJYVDQATJV-DEXDRMDJSA-N
MW1677.46 g/mol
LogP17.91
Rot. Bonds18

About 8-chloro-2-phenyl-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;2-cyclohexyl-8-methyl-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;8-methyl-2-phenyl-3-[(1S)-1-(quinazolin-4-ylamino)ethyl]isoquinolin-1-one;8-methyl-3-[1-(7H-purin-6-ylamino)ethyl]-2-(2-pyrrolidin-1-ylethyl)isoquinolin-1-one;sulfane

8-chloro-2-phenyl-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;2-cyclohexyl-8-methyl-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;8-methyl-2-phenyl-3-[(1S)-1-(quinazolin-4-ylamino)ethyl]isoquinolin-1-one;8-methyl-3-[1-(7H-purin-6-ylamino)ethyl]-2-(2-pyrrolidin-1-ylethyl)isoquinolin-1-one;sulfane (PubChem CID 157146816) has the molecular formula C94H94ClN23O4S and a molecular weight of 1677.46 g/mol. Its IUPAC name is 8-chloro-2-phenyl-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;2-cyclohexyl-8-methyl-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;8-methyl-2-phenyl-3-[(1S)-1-(quinazolin-4-ylamino)ethyl]isoquinolin-1-one;8-methyl-3-[1-(7H-purin-6-ylamino)ethyl]-2-(2-pyrrolidin-1-ylethyl)isoquinolin-1-one;sulfane.

Molecular Properties

Compound Name8-chloro-2-phenyl-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;2-cyclohexyl-8-methyl-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;8-methyl-2-phenyl-3-[(1S)-1-(quinazolin-4-ylamino)ethyl]isoquinolin-1-one;8-methyl-3-[1-(7H-purin-6-ylamino)ethyl]-2-(2-pyrrolidin-1-ylethyl)isoquinolin-1-one;sulfane
PubChem CID157146816
Molecular FormulaC94H94ClN23O4S
Molecular Weight1677.46 g/mol
Exact Mass1675.73
IUPAC Name8-chloro-2-phenyl-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;2-cyclohexyl-8-methyl-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;8-methyl-2-phenyl-3-[(1S)-1-(quinazolin-4-ylamino)ethyl]isoquinolin-1-one;8-methyl-3-[1-(7H-purin-6-ylamino)ethyl]-2-(2-pyrrolidin-1-ylethyl)isoquinolin-1-one;sulfane
SMILESCC(Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1.Cc1cccc2cc(C(C)Nc3ncnc4nc[nH]c34)n(C3CCCCC3)c(=O)c12.Cc1cccc2cc(C(C)Nc3ncnc4nc[nH]c34)n(CCN3CCCC3)c(=O)c12.Cc1cccc2cc([C@H](C)Nc3ncnc4ccccc34)n(-c3ccccc3)c(=O)c12.S
InChIInChI=1S/C26H22N4O.C23H27N7O.C23H26N6O.C22H17ClN6O.H2S/c1-17-9-8-10-19-15-23(30(26(31)24(17)19)20-11-4-3-5-12-20)18(2)29-25-21-13-6-7-14-22(21)27-16-28-25;1-15-6-5-7-17-12-18(16(2)28-22-20-21(25-13-24-20)26-14-27-22)30(23(31)19(15)17)11-10-29-8-3-4-9-29;1-14-7-6-8-16-11-18(29(23(30)19(14)16)17-9-4-3-5-10-17)15(2)28-22-20-21(25-12-24-20)26-13-27-22;1-13(28-21-19-20(25-11-24-19)26-12-27-21)17-10-14-6-5-9-16(23)18(14)22(30)29(17)15-7-3-2-4-8-15;/h3-16,18H,1-2H3,(H,27,28,29);5-7,12-14,16H,3-4,8-11H2,1-2H3,(H2,24,25,26,27,28);6-8,11-13,15,17H,3-5,9-10H2,1-2H3,(H2,24,25,26,27,28);2-13H,1H3,(H2,24,25,26,27,28);1H2/t18-;;;;/m0..../s1
InChIKeyAKULEJYVDQATJV-DEXDRMDJSA-N
XLogP17.91
TPSA328.52 Ų
H-Bond Donors7
H-Bond Acceptors24
Rotatable Bonds18
Heavy Atoms123
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001677.46
LogP ≤ 517.91
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1024

Analyze 8-chloro-2-phenyl-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;2-cyclohexyl-8-methyl-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;8-methyl-2-phenyl-3-[(1S)-1-(quinazolin-4-ylamino)ethyl]isoquinolin-1-one;8-methyl-3-[1-(7H-purin-6-ylamino)ethyl]-2-(2-pyrrolidin-1-ylethyl)isoquinolin-1-one;sulfane with MolForge

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Related Compounds

[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]-(3,3-difluoropyrrolidin-1-yl)methanone
CID 69097638
[8-chloro-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]-(3,3-difluoropyrrolidin-1-yl)methanone
CID 77602820
[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]-(3,3-difluoropyrrolidin-1-yl)methanone;[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]-[(3S)-3-methylpiperazin-1-yl]methanone;[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]-[(3R)-3-methylpiperazin-1-yl]methanone;[8-chloro-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-yl]-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone
CID 157102078
3-[(1S)-1-[[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-[(2-chloro-7H-purin-6-yl)amino]ethyl]-2-cyclopropylisoquinolin-1-one;8-chloro-2-cyclopropyl-3-[(1S)-1-[(2-fluoro-7H-purin-6-yl)amino]ethyl]isoquinolin-1-one;8-chloro-2-cyclopropyl-3-[(1S)-1-[(8-fluoro-7H-purin-6-yl)amino]ethyl]isoquinolin-1-one
CID 157460478
3-[(1S)-1-[(2-amino-7H-purin-6-yl)amino]ethyl]-8-chloro-2-cyclopropylisoquinolin-1-one;3-[(1S)-1-[[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-[(2-chloro-7H-purin-6-yl)amino]ethyl]-2-cyclopropylisoquinolin-1-one;8-chloro-2-cyclopropyl-3-[(1S)-1-[(2-fluoro-7H-purin-6-yl)amino]ethyl]isoquinolin-1-one;8-chloro-2-cyclopropyl-3-[(1S)-1-[(8-fluoro-7H-purin-6-yl)amino]ethyl]isoquinolin-1-one
CID 157505802
3-[(1S)-1-[(2-amino-5-chloropyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[(1S)-1-[[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-[(2-chloro-7H-purin-6-yl)amino]ethyl]-2-cyclopropylisoquinolin-1-one;8-chloro-2-cyclopropyl-3-[(1S)-1-[(2-fluoro-7H-purin-6-yl)amino]ethyl]isoquinolin-1-one
CID 158876535
2-amino-4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-N-methylpyrimidine-5-carboxamide;3-[(1S)-1-[(2-amino-5-chloropyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[(1S)-1-[[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-[(2-chloro-7H-purin-6-yl)amino]ethyl]-2-cyclopropylisoquinolin-1-one
CID 159445270
N-[(1S)-1-[8-chloro-2-(3,4-difluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1S)-1-[8-chloro-2-(4-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[1-oxo-2-phenyl-8-(trifluoromethyl)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 159678309
3-[(1S)-1-[(2-amino-5-chloropyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[(1S)-1-[[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-[(2-chloro-7H-purin-6-yl)amino]ethyl]-2-cyclopropylisoquinolin-1-one;8-chloro-2-cyclopropyl-3-[(1S)-1-[(2-fluoro-7H-purin-6-yl)amino]ethyl]isoquinolin-1-one;8-chloro-2-cyclopropyl-3-[(1S)-1-[(8-fluoro-7H-purin-6-yl)amino]ethyl]isoquinolin-1-one
CID 159789682
8-chloro-2-[3-(1,1-difluoroethyl)phenyl]-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;8-chloro-3-[(1S)-1-(1H-imidazo[4,5-c]pyridin-4-ylamino)-3-methylbutyl]-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-(1H-imidazo[4,5-c]pyridin-4-ylamino)-2-methylpropyl]-2-phenylisoquinolin-1-one;8-chloro-2-(3-methylphenyl)-3-[(1S)-1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;8-chloro-2-phenyl-3-[(1S)-1-(7H-pyrrolo[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one
CID 160304952
3-[(1S)-1-[(2-amino-5-chloropyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[(1S)-1-[(2-amino-7H-purin-6-yl)amino]ethyl]-8-chloro-2-cyclopropylisoquinolin-1-one;3-[(1S)-1-[[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-[(2-chloro-7H-purin-6-yl)amino]ethyl]-2-cyclopropylisoquinolin-1-one;8-chloro-2-cyclopropyl-3-[(1S)-1-[(2-fluoro-7H-purin-6-yl)amino]ethyl]isoquinolin-1-one;8-chloro-2-cyclopropyl-3-[(1S)-1-[(8-fluoro-7H-purin-6-yl)amino]ethyl]isoquinolin-1-one
CID 160971899
2-amino-4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-N-methylpyrimidine-5-carboxamide;2-amino-4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carboxamide;3-[(1S)-1-[(2-amino-5-chloropyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[(1S)-1-[[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-[(2-chloro-7H-purin-6-yl)amino]ethyl]-2-cyclopropylisoquinolin-1-one
CID 161575742

Frequently Asked Questions

What is the IUPAC name of 8-chloro-2-phenyl-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;2-cyclohexyl-8-methyl-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;8-methyl-2-phenyl-3-[(1S)-1-(quinazolin-4-ylamino)ethyl]isoquinolin-1-one;8-methyl-3-[1-(7H-purin-6-ylamino)ethyl]-2-(2-pyrrolidin-1-ylethyl)isoquinolin-1-one;sulfane?
The IUPAC name of 8-chloro-2-phenyl-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;2-cyclohexyl-8-methyl-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;8-methyl-2-phenyl-3-[(1S)-1-(quinazolin-4-ylamino)ethyl]isoquinolin-1-one;8-methyl-3-[1-(7H-purin-6-ylamino)ethyl]-2-(2-pyrrolidin-1-ylethyl)isoquinolin-1-one;sulfane (CID 157146816) is 8-chloro-2-phenyl-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;2-cyclohexyl-8-methyl-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;8-methyl-2-phenyl-3-[(1S)-1-(quinazolin-4-ylamino)ethyl]isoquinolin-1-one;8-methyl-3-[1-(7H-purin-6-ylamino)ethyl]-2-(2-pyrrolidin-1-ylethyl)isoquinolin-1-one;sulfane.
What is the SMILES notation for 8-chloro-2-phenyl-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;2-cyclohexyl-8-methyl-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;8-methyl-2-phenyl-3-[(1S)-1-(quinazolin-4-ylamino)ethyl]isoquinolin-1-one;8-methyl-3-[1-(7H-purin-6-ylamino)ethyl]-2-(2-pyrrolidin-1-ylethyl)isoquinolin-1-one;sulfane?
The canonical SMILES for 8-chloro-2-phenyl-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;2-cyclohexyl-8-methyl-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;8-methyl-2-phenyl-3-[(1S)-1-(quinazolin-4-ylamino)ethyl]isoquinolin-1-one;8-methyl-3-[1-(7H-purin-6-ylamino)ethyl]-2-(2-pyrrolidin-1-ylethyl)isoquinolin-1-one;sulfane is CC(Nc1ncnc2nc[nH]c12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1.Cc1cccc2cc(C(C)Nc3ncnc4nc[nH]c34)n(C3CCCCC3)c(=O)c12.Cc1cccc2cc(C(C)Nc3ncnc4nc[nH]c34)n(CCN3CCCC3)c(=O)c12.Cc1cccc2cc([C@H](C)Nc3ncnc4ccccc34)n(-c3ccccc3)c(=O)c12.S.
What is the InChIKey of 8-chloro-2-phenyl-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;2-cyclohexyl-8-methyl-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;8-methyl-2-phenyl-3-[(1S)-1-(quinazolin-4-ylamino)ethyl]isoquinolin-1-one;8-methyl-3-[1-(7H-purin-6-ylamino)ethyl]-2-(2-pyrrolidin-1-ylethyl)isoquinolin-1-one;sulfane?
The InChIKey is AKULEJYVDQATJV-DEXDRMDJSA-N. The full InChI is InChI=1S/C26H22N4O.C23H27N7O.C23H26N6O.C22H17ClN6O.H2S/c1-17-9-8-10-19-15-23(30(26(31)24(17)19)20-11-4-3-5-12-20)18(2)29-25-21-13-6-7-14-22(21)27-16-28-25;1-15-6-5-7-17-12-18(16(2)28-22-20-21(25-13-24-20)26-14-27-22)30(23(31)19(15)17)11-10-29-8-3-4-9-29;1-14-7-6-8-16-11-18(29(23(30)19(14)16)17-9-4-3-5-10-17)15(2)28-22-20-21(25-12-24-20)26-13-27-22;1-13(28-21-19-20(25-11-24-19)26-12-27-21)17-10-14-6-5-9-16(23)18(14)22(30)29(17)15-7-3-2-4-8-15;/h3-16,18H,1-2H3,(H,27,28,29);5-7,12-14,16H,3-4,8-11H2,1-2H3,(H2,24,25,26,27,28);6-8,11-13,15,17H,3-5,9-10H2,1-2H3,(H2,24,25,26,27,28);2-13H,1H3,(H2,24,25,26,27,28);1H2/t18-;;;;/m0..../s1.
What are the key properties of 8-chloro-2-phenyl-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;2-cyclohexyl-8-methyl-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;8-methyl-2-phenyl-3-[(1S)-1-(quinazolin-4-ylamino)ethyl]isoquinolin-1-one;8-methyl-3-[1-(7H-purin-6-ylamino)ethyl]-2-(2-pyrrolidin-1-ylethyl)isoquinolin-1-one;sulfane?
8-chloro-2-phenyl-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;2-cyclohexyl-8-methyl-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;8-methyl-2-phenyl-3-[(1S)-1-(quinazolin-4-ylamino)ethyl]isoquinolin-1-one;8-methyl-3-[1-(7H-purin-6-ylamino)ethyl]-2-(2-pyrrolidin-1-ylethyl)isoquinolin-1-one;sulfane has a molecular weight of 1677.46 g/mol, XLogP of 17.91, 18 rotatable bonds, 7 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-2-phenyl-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;2-cyclohexyl-8-methyl-3-[1-(7H-purin-6-ylamino)ethyl]isoquinolin-1-one;8-methyl-2-phenyl-3-[(1S)-1-(quinazolin-4-ylamino)ethyl]isoquinolin-1-one;8-methyl-3-[1-(7H-purin-6-ylamino)ethyl]-2-(2-pyrrolidin-1-ylethyl)isoquinolin-1-one;sulfane is sourced from PubChem (CID 157146816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).