3-[(1S)-1-[(5-acetyl-2-aminopyrimidin-4-yl)amino]ethyl]-8-chloro-2-cyclopropylisoquinolin-1-one;2-amino-4-[[(1S)-1-(8-chloro-2-cyclopropyl-1-oxoisoquinolin-3-yl)ethyl]amino]-N-methylpyrimidine-5-carboxamide;3-[(1S)-1-[(2-amino-5-methylpyrimidin-4-yl)amino]ethyl]-8-chloro-2-cyclopropylisoquinolin-1-one;8-chloro-2-cyclopropyl-3-[(1S)-1-[[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]isoquinolin-1-one;3-[(1S)-1-[(5-chloro-2-methylpyrimidin-4-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one;sulfane

C102H102Cl5F3N24O7S — CID 159093349

IUPAC3-[(1S)-1-[(5-acetyl-2-aminopyrimidin-4-yl)amino]ethyl]-8-chloro-2-cyclopropylisoquinolin-1-one;2-amino-4-[[(1S)-1-(8-chloro-2-cyclopropyl-1-oxoisoquinolin-3-yl)ethyl]amino]-N-methylpyrimidine-5-carboxamide;3-[(1S)-1-[(2-amino-5-methylpyrimidin-4-yl)amino]ethyl]-8-chloro-2-cyclopropylisoquinolin-1-one;8-chloro-2-cyclopropyl-3-[(1S)-1-[[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]isoquinolin-1-one;3-[(1S)-1-[(5-chloro-2-methylpyrimidin-4-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one;sulfane
SMILESCC(=O)c1cnc(N)nc1N[C@@H](C)c1cc2cccc(Cl)c2c(=O)n1C1CC1.CNC(=O)c1cnc(N)nc1N[C@@H](C)c1cc2cccc(Cl)c2c(=O)n1C1CC1.Cc1cnc(N)nc1N[C@@H](C)c1cc2cccc(Cl)c2c(=O)n1C1CC1.Cc1nc(N[C@@H](C)c2cc3cccc(Cl)c3c(=O)n2C2CC2)ncc1C(F)(F)F.Cc1ncc(Cl)c(N[C@@H](C)c2cc3cccc(C)c3c(=O)n2-c2ccccc2)n1.S
InChIInChI=1S/C23H21ClN4O.C20H18ClF3N4O.C20H21ClN6O2.C20H20ClN5O2.C19H20ClN5O.H2S/c1-14-8-7-9-17-12-20(15(2)26-22-19(24)13-25-16(3)27-22)28(23(29)21(14)17)18-10-5-4-6-11-18;1-10-14(20(22,23)24)9-25-19(26-10)27-11(2)16-8-12-4-3-5-15(21)17(12)18(29)28(16)13-6-7-13;1-10(25-17-13(18(28)23-2)9-24-20(22)26-17)15-8-11-4-3-5-14(21)16(11)19(29)27(15)12-6-7-12;1-10(24-18-14(11(2)27)9-23-20(22)25-18)16-8-12-4-3-5-15(21)17(12)19(28)26(16)13-6-7-13;1-10-9-22-19(21)24-17(10)23-11(2)15-8-12-4-3-5-14(20)16(12)18(26)25(15)13-6-7-13;/h4-13,15H,1-3H3,(H,25,26,27);3-5,8-9,11,13H,6-7H2,1-2H3,(H,25,26,27);3-5,8-10,12H,6-7H2,1-2H3,(H,23,28)(H3,22,24,25,26);3-5,8-10,13H,6-7H2,1-2H3,(H3,22,23,24,25);3-5,8-9,11,13H,6-7H2,1-2H3,(H3,21,22,23,24);1H2/t15-;11-;2*10-;11-;/m00000./s1
InChIKeyKCISBGPPMQRQRE-IGZOWNIASA-N
MW2042.42 g/mol
LogP21.09
Rot. Bonds22

About 3-[(1S)-1-[(5-acetyl-2-aminopyrimidin-4-yl)amino]ethyl]-8-chloro-2-cyclopropylisoquinolin-1-one;2-amino-4-[[(1S)-1-(8-chloro-2-cyclopropyl-1-oxoisoquinolin-3-yl)ethyl]amino]-N-methylpyrimidine-5-carboxamide;3-[(1S)-1-[(2-amino-5-methylpyrimidin-4-yl)amino]ethyl]-8-chloro-2-cyclopropylisoquinolin-1-one;8-chloro-2-cyclopropyl-3-[(1S)-1-[[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]isoquinolin-1-one;3-[(1S)-1-[(5-chloro-2-methylpyrimidin-4-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one;sulfane

3-[(1S)-1-[(5-acetyl-2-aminopyrimidin-4-yl)amino]ethyl]-8-chloro-2-cyclopropylisoquinolin-1-one;2-amino-4-[[(1S)-1-(8-chloro-2-cyclopropyl-1-oxoisoquinolin-3-yl)ethyl]amino]-N-methylpyrimidine-5-carboxamide;3-[(1S)-1-[(2-amino-5-methylpyrimidin-4-yl)amino]ethyl]-8-chloro-2-cyclopropylisoquinolin-1-one;8-chloro-2-cyclopropyl-3-[(1S)-1-[[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]isoquinolin-1-one;3-[(1S)-1-[(5-chloro-2-methylpyrimidin-4-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one;sulfane (PubChem CID 159093349) has the molecular formula C102H102Cl5F3N24O7S and a molecular weight of 2042.42 g/mol. Its IUPAC name is 3-[(1S)-1-[(5-acetyl-2-aminopyrimidin-4-yl)amino]ethyl]-8-chloro-2-cyclopropylisoquinolin-1-one;2-amino-4-[[(1S)-1-(8-chloro-2-cyclopropyl-1-oxoisoquinolin-3-yl)ethyl]amino]-N-methylpyrimidine-5-carboxamide;3-[(1S)-1-[(2-amino-5-methylpyrimidin-4-yl)amino]ethyl]-8-chloro-2-cyclopropylisoquinolin-1-one;8-chloro-2-cyclopropyl-3-[(1S)-1-[[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]isoquinolin-1-one;3-[(1S)-1-[(5-chloro-2-methylpyrimidin-4-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one;sulfane.

Molecular Properties

Compound Name3-[(1S)-1-[(5-acetyl-2-aminopyrimidin-4-yl)amino]ethyl]-8-chloro-2-cyclopropylisoquinolin-1-one;2-amino-4-[[(1S)-1-(8-chloro-2-cyclopropyl-1-oxoisoquinolin-3-yl)ethyl]amino]-N-methylpyrimidine-5-carboxamide;3-[(1S)-1-[(2-amino-5-methylpyrimidin-4-yl)amino]ethyl]-8-chloro-2-cyclopropylisoquinolin-1-one;8-chloro-2-cyclopropyl-3-[(1S)-1-[[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]isoquinolin-1-one;3-[(1S)-1-[(5-chloro-2-methylpyrimidin-4-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one;sulfane
PubChem CID159093349
Molecular FormulaC102H102Cl5F3N24O7S
Molecular Weight2042.42 g/mol
Exact Mass2038.65
IUPAC Name3-[(1S)-1-[(5-acetyl-2-aminopyrimidin-4-yl)amino]ethyl]-8-chloro-2-cyclopropylisoquinolin-1-one;2-amino-4-[[(1S)-1-(8-chloro-2-cyclopropyl-1-oxoisoquinolin-3-yl)ethyl]amino]-N-methylpyrimidine-5-carboxamide;3-[(1S)-1-[(2-amino-5-methylpyrimidin-4-yl)amino]ethyl]-8-chloro-2-cyclopropylisoquinolin-1-one;8-chloro-2-cyclopropyl-3-[(1S)-1-[[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]isoquinolin-1-one;3-[(1S)-1-[(5-chloro-2-methylpyrimidin-4-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one;sulfane
SMILESCC(=O)c1cnc(N)nc1N[C@@H](C)c1cc2cccc(Cl)c2c(=O)n1C1CC1.CNC(=O)c1cnc(N)nc1N[C@@H](C)c1cc2cccc(Cl)c2c(=O)n1C1CC1.Cc1cnc(N)nc1N[C@@H](C)c1cc2cccc(Cl)c2c(=O)n1C1CC1.Cc1nc(N[C@@H](C)c2cc3cccc(Cl)c3c(=O)n2C2CC2)ncc1C(F)(F)F.Cc1ncc(Cl)c(N[C@@H](C)c2cc3cccc(C)c3c(=O)n2-c2ccccc2)n1.S
InChIInChI=1S/C23H21ClN4O.C20H18ClF3N4O.C20H21ClN6O2.C20H20ClN5O2.C19H20ClN5O.H2S/c1-14-8-7-9-17-12-20(15(2)26-22-19(24)13-25-16(3)27-22)28(23(29)21(14)17)18-10-5-4-6-11-18;1-10-14(20(22,23)24)9-25-19(26-10)27-11(2)16-8-12-4-3-5-15(21)17(12)18(29)28(16)13-6-7-13;1-10(25-17-13(18(28)23-2)9-24-20(22)26-17)15-8-11-4-3-5-14(21)16(11)19(29)27(15)12-6-7-12;1-10(24-18-14(11(2)27)9-23-20(22)25-18)16-8-12-4-3-5-15(21)17(12)19(28)26(16)13-6-7-13;1-10-9-22-19(21)24-17(10)23-11(2)15-8-12-4-3-5-14(20)16(12)18(26)25(15)13-6-7-13;/h4-13,15H,1-3H3,(H,25,26,27);3-5,8-9,11,13H,6-7H2,1-2H3,(H,25,26,27);3-5,8-10,12H,6-7H2,1-2H3,(H,23,28)(H3,22,24,25,26);3-5,8-10,13H,6-7H2,1-2H3,(H3,22,23,24,25);3-5,8-9,11,13H,6-7H2,1-2H3,(H3,21,22,23,24);1H2/t15-;11-;2*10-;11-;/m00000./s1
InChIKeyKCISBGPPMQRQRE-IGZOWNIASA-N
XLogP21.09
TPSA423.28 Ų
H-Bond Donors9
H-Bond Acceptors30
Rotatable Bonds22
Heavy Atoms142
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002042.42
LogP ≤ 521.09
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1030

Analyze 3-[(1S)-1-[(5-acetyl-2-aminopyrimidin-4-yl)amino]ethyl]-8-chloro-2-cyclopropylisoquinolin-1-one;2-amino-4-[[(1S)-1-(8-chloro-2-cyclopropyl-1-oxoisoquinolin-3-yl)ethyl]amino]-N-methylpyrimidine-5-carboxamide;3-[(1S)-1-[(2-amino-5-methylpyrimidin-4-yl)amino]ethyl]-8-chloro-2-cyclopropylisoquinolin-1-one;8-chloro-2-cyclopropyl-3-[(1S)-1-[[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]isoquinolin-1-one;3-[(1S)-1-[(5-chloro-2-methylpyrimidin-4-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one;sulfane with MolForge

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Launch Full Analysis

Related Compounds

[(7S)-7-[[(4,6-dimethylpyrimidin-2-yl)amino]methyl]-6-azaspiro[2.5]octan-6-yl]-(2-phenylphenyl)methanone;(5-methyl-2-pyrimidin-2-ylphenyl)-[(7S)-7-[[[6-(trifluoromethyl)-2-pyridinyl]amino]methyl]-6-azaspiro[2.5]octan-6-yl]methanone
CID 87180376
2,3-dichloro-N-(1-isoquinolin-1-ylpiperidin-4-yl)benzamide;2,3-dichloro-N-[1-[8-(trifluoromethyl)quinolin-4-yl]piperidin-4-yl]benzamide
CID 87611683
[3-[[2-[2-[2-[[(5-Chloropyridin-2-yl)amino]methyl]-3-methylpiperidine-1-carbonyl]-4-fluorophenyl]pyrimidin-4-yl]methyl]-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone
CID 123893427
[4-[2-Amino-5-[2-[4-[4-[4-[2-amino-5-[2-[4-[4-[4-(2,2-difluoroethyl)piperazine-1-carbonyl]-3-fluorophenyl]-6-ethylpyrimidin-5-yl]ethynyl]-6-methyl-3-pyridinyl]piperidine-1-carbonyl]-3-chlorophenyl]-6-ethylpyrimidin-5-yl]ethynyl]-3-pyridinyl]piperidin-1-yl]-[4-[5-[2-(6-amino-2-methyl-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]methanone
CID 123896323
N-[1-(aminomethylideneamino)-1-(5-bromopyrimidin-2-yl)iminopropan-2-yl]-3-chloro-N-(cyclopropylmethyl)-5-(trifluoromethyl)benzamide;N-[1-(aminomethylideneamino)-1-[(5-chloro-2-pyridinyl)imino]propan-2-yl]-3-chloro-N-(cyclopropylmethyl)-5-(trifluoromethyl)benzamide;N-[1-(aminomethylideneamino)-1-(5-fluoropyrimidin-2-yl)iminopropan-2-yl]-3-chloro-N-(cyclopropylmethyl)-5-(trifluoromethyl)benzamide;N-[1-(aminomethylideneamino)-1-pyrimidin-2-yliminopropan-2-yl]-3-chloro-N-(2,2-difluoroethyl)-5-(trifluoromethyl)benzamide
CID 157050270
N-[4-chloro-3-(5-fluoro-2-pyridinyl)phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide;N-[4-chloro-3-(5-phenyl-2-pyridinyl)phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide;N-(4-chloro-3-pyridin-2-ylphenyl)-6-[(3S)-3-methylpiperazin-1-yl]pyridine-3-carboxamide;N-(4-chloro-3-pyridin-2-ylphenyl)-6-[(3R)-3-methylpiperazin-1-yl]pyridine-3-carboxamide
CID 157120967
(4-Chloro-3-methylphenyl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;(4-fluoro-3-methylphenyl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;(3-methylphenyl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;(2-methyl-4-pyridinyl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;(4-methyl-2-pyridinyl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;bis(4-methyl-2-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]pyrimidine);2-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]pyrimidine;[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]-[4-(trifluoromethyl)-3-pyridinyl]methanone;2-[2-(trifluoromethyl)phenyl]-1-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]ethanone
CID 157273685
(2-Amino-3-pyridinyl)-[6-[3-(4-chloro-3-methylphenyl)piperazin-1-yl]-2-pyridinyl]methanone;(2-amino-3-pyridinyl)-[3-chloro-6-(3-phenylpiperazin-1-yl)-2-pyridinyl]methanone;(2-amino-3-pyridinyl)-[6-[3-[3-(1,1-difluoroethyl)phenyl]piperazin-1-yl]-2-pyridinyl]methanone;(2-amino-3-pyridinyl)-[6-(3-phenylpiperazin-1-yl)-3-(trifluoromethyl)-2-pyridinyl]methanone
CID 157302654
N-[5-(2-chlorophenyl)-2-pyridinyl]pyridine-3-carboxamide;N-[5-(3-chlorophenyl)-2-pyridinyl]pyridine-3-carboxamide;N-[5-(4-chlorophenyl)-2-pyridinyl]pyridine-3-carboxamide;2-methyl-N-(5-phenyl-2-pyridinyl)pyrimidine-5-carboxamide;N-[5-[5-methyl-2-(trifluoromethyl)phenyl]-2-pyridinyl]pyridine-3-carboxamide;N-(5-phenyl-2-pyridinyl)pyridine-3-carboxamide
CID 157413403
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
4-chloro-2-(5-chloro-2-fluorophenyl)-1,8-naphthyridine;4-chloro-2-(2-fluoro-5-methylphenyl)-1,8-naphthyridine;2-(5-chloro-2-fluorophenyl)-1H-1,8-naphthyridin-4-one;4-chloro-2-[2-fluoro-5-(trifluoromethyl)phenyl]-1,8-naphthyridine;4-chloro-2-methyl-1,8-naphthyridine;4-chloro-2-(6-methyl-2-pyridinyl)-1,8-naphthyridine;2-[2-fluoro-5-(trifluoromethyl)phenyl]-1H-1,8-naphthyridin-4-one;bis(2-methyl-1H-1,8-naphthyridin-4-one);2-(6-methyl-2-pyridinyl)-1H-1,8-naphthyridin-4-one
CID 157513705

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-[(5-acetyl-2-aminopyrimidin-4-yl)amino]ethyl]-8-chloro-2-cyclopropylisoquinolin-1-one;2-amino-4-[[(1S)-1-(8-chloro-2-cyclopropyl-1-oxoisoquinolin-3-yl)ethyl]amino]-N-methylpyrimidine-5-carboxamide;3-[(1S)-1-[(2-amino-5-methylpyrimidin-4-yl)amino]ethyl]-8-chloro-2-cyclopropylisoquinolin-1-one;8-chloro-2-cyclopropyl-3-[(1S)-1-[[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]isoquinolin-1-one;3-[(1S)-1-[(5-chloro-2-methylpyrimidin-4-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one;sulfane?
The IUPAC name of 3-[(1S)-1-[(5-acetyl-2-aminopyrimidin-4-yl)amino]ethyl]-8-chloro-2-cyclopropylisoquinolin-1-one;2-amino-4-[[(1S)-1-(8-chloro-2-cyclopropyl-1-oxoisoquinolin-3-yl)ethyl]amino]-N-methylpyrimidine-5-carboxamide;3-[(1S)-1-[(2-amino-5-methylpyrimidin-4-yl)amino]ethyl]-8-chloro-2-cyclopropylisoquinolin-1-one;8-chloro-2-cyclopropyl-3-[(1S)-1-[[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]isoquinolin-1-one;3-[(1S)-1-[(5-chloro-2-methylpyrimidin-4-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one;sulfane (CID 159093349) is 3-[(1S)-1-[(5-acetyl-2-aminopyrimidin-4-yl)amino]ethyl]-8-chloro-2-cyclopropylisoquinolin-1-one;2-amino-4-[[(1S)-1-(8-chloro-2-cyclopropyl-1-oxoisoquinolin-3-yl)ethyl]amino]-N-methylpyrimidine-5-carboxamide;3-[(1S)-1-[(2-amino-5-methylpyrimidin-4-yl)amino]ethyl]-8-chloro-2-cyclopropylisoquinolin-1-one;8-chloro-2-cyclopropyl-3-[(1S)-1-[[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]isoquinolin-1-one;3-[(1S)-1-[(5-chloro-2-methylpyrimidin-4-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one;sulfane.
What is the SMILES notation for 3-[(1S)-1-[(5-acetyl-2-aminopyrimidin-4-yl)amino]ethyl]-8-chloro-2-cyclopropylisoquinolin-1-one;2-amino-4-[[(1S)-1-(8-chloro-2-cyclopropyl-1-oxoisoquinolin-3-yl)ethyl]amino]-N-methylpyrimidine-5-carboxamide;3-[(1S)-1-[(2-amino-5-methylpyrimidin-4-yl)amino]ethyl]-8-chloro-2-cyclopropylisoquinolin-1-one;8-chloro-2-cyclopropyl-3-[(1S)-1-[[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]isoquinolin-1-one;3-[(1S)-1-[(5-chloro-2-methylpyrimidin-4-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one;sulfane?
The canonical SMILES for 3-[(1S)-1-[(5-acetyl-2-aminopyrimidin-4-yl)amino]ethyl]-8-chloro-2-cyclopropylisoquinolin-1-one;2-amino-4-[[(1S)-1-(8-chloro-2-cyclopropyl-1-oxoisoquinolin-3-yl)ethyl]amino]-N-methylpyrimidine-5-carboxamide;3-[(1S)-1-[(2-amino-5-methylpyrimidin-4-yl)amino]ethyl]-8-chloro-2-cyclopropylisoquinolin-1-one;8-chloro-2-cyclopropyl-3-[(1S)-1-[[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]isoquinolin-1-one;3-[(1S)-1-[(5-chloro-2-methylpyrimidin-4-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one;sulfane is CC(=O)c1cnc(N)nc1N[C@@H](C)c1cc2cccc(Cl)c2c(=O)n1C1CC1.CNC(=O)c1cnc(N)nc1N[C@@H](C)c1cc2cccc(Cl)c2c(=O)n1C1CC1.Cc1cnc(N)nc1N[C@@H](C)c1cc2cccc(Cl)c2c(=O)n1C1CC1.Cc1nc(N[C@@H](C)c2cc3cccc(Cl)c3c(=O)n2C2CC2)ncc1C(F)(F)F.Cc1ncc(Cl)c(N[C@@H](C)c2cc3cccc(C)c3c(=O)n2-c2ccccc2)n1.S.
What is the InChIKey of 3-[(1S)-1-[(5-acetyl-2-aminopyrimidin-4-yl)amino]ethyl]-8-chloro-2-cyclopropylisoquinolin-1-one;2-amino-4-[[(1S)-1-(8-chloro-2-cyclopropyl-1-oxoisoquinolin-3-yl)ethyl]amino]-N-methylpyrimidine-5-carboxamide;3-[(1S)-1-[(2-amino-5-methylpyrimidin-4-yl)amino]ethyl]-8-chloro-2-cyclopropylisoquinolin-1-one;8-chloro-2-cyclopropyl-3-[(1S)-1-[[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]isoquinolin-1-one;3-[(1S)-1-[(5-chloro-2-methylpyrimidin-4-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one;sulfane?
The InChIKey is KCISBGPPMQRQRE-IGZOWNIASA-N. The full InChI is InChI=1S/C23H21ClN4O.C20H18ClF3N4O.C20H21ClN6O2.C20H20ClN5O2.C19H20ClN5O.H2S/c1-14-8-7-9-17-12-20(15(2)26-22-19(24)13-25-16(3)27-22)28(23(29)21(14)17)18-10-5-4-6-11-18;1-10-14(20(22,23)24)9-25-19(26-10)27-11(2)16-8-12-4-3-5-15(21)17(12)18(29)28(16)13-6-7-13;1-10(25-17-13(18(28)23-2)9-24-20(22)26-17)15-8-11-4-3-5-14(21)16(11)19(29)27(15)12-6-7-12;1-10(24-18-14(11(2)27)9-23-20(22)25-18)16-8-12-4-3-5-15(21)17(12)19(28)26(16)13-6-7-13;1-10-9-22-19(21)24-17(10)23-11(2)15-8-12-4-3-5-14(20)16(12)18(26)25(15)13-6-7-13;/h4-13,15H,1-3H3,(H,25,26,27);3-5,8-9,11,13H,6-7H2,1-2H3,(H,25,26,27);3-5,8-10,12H,6-7H2,1-2H3,(H,23,28)(H3,22,24,25,26);3-5,8-10,13H,6-7H2,1-2H3,(H3,22,23,24,25);3-5,8-9,11,13H,6-7H2,1-2H3,(H3,21,22,23,24);1H2/t15-;11-;2*10-;11-;/m00000./s1.
What are the key properties of 3-[(1S)-1-[(5-acetyl-2-aminopyrimidin-4-yl)amino]ethyl]-8-chloro-2-cyclopropylisoquinolin-1-one;2-amino-4-[[(1S)-1-(8-chloro-2-cyclopropyl-1-oxoisoquinolin-3-yl)ethyl]amino]-N-methylpyrimidine-5-carboxamide;3-[(1S)-1-[(2-amino-5-methylpyrimidin-4-yl)amino]ethyl]-8-chloro-2-cyclopropylisoquinolin-1-one;8-chloro-2-cyclopropyl-3-[(1S)-1-[[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]isoquinolin-1-one;3-[(1S)-1-[(5-chloro-2-methylpyrimidin-4-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one;sulfane?
3-[(1S)-1-[(5-acetyl-2-aminopyrimidin-4-yl)amino]ethyl]-8-chloro-2-cyclopropylisoquinolin-1-one;2-amino-4-[[(1S)-1-(8-chloro-2-cyclopropyl-1-oxoisoquinolin-3-yl)ethyl]amino]-N-methylpyrimidine-5-carboxamide;3-[(1S)-1-[(2-amino-5-methylpyrimidin-4-yl)amino]ethyl]-8-chloro-2-cyclopropylisoquinolin-1-one;8-chloro-2-cyclopropyl-3-[(1S)-1-[[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]isoquinolin-1-one;3-[(1S)-1-[(5-chloro-2-methylpyrimidin-4-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one;sulfane has a molecular weight of 2042.42 g/mol, XLogP of 21.09, 22 rotatable bonds, 9 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-[(5-acetyl-2-aminopyrimidin-4-yl)amino]ethyl]-8-chloro-2-cyclopropylisoquinolin-1-one;2-amino-4-[[(1S)-1-(8-chloro-2-cyclopropyl-1-oxoisoquinolin-3-yl)ethyl]amino]-N-methylpyrimidine-5-carboxamide;3-[(1S)-1-[(2-amino-5-methylpyrimidin-4-yl)amino]ethyl]-8-chloro-2-cyclopropylisoquinolin-1-one;8-chloro-2-cyclopropyl-3-[(1S)-1-[[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]isoquinolin-1-one;3-[(1S)-1-[(5-chloro-2-methylpyrimidin-4-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one;sulfane is sourced from PubChem (CID 159093349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).