N-[6-[4-amino-1-[(8-chloro-1-oxo-2-propan-2-ylisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;N-[6-[4-amino-1-[(2-cyclobutyl-8-methyl-1-oxoisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;N-[6-[4-amino-1-[(8-fluoro-1-oxo-2-propan-2-ylisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one

C109H94ClFN32O7S3 — CID 158964579

IUPACN-[6-[4-amino-1-[(8-chloro-1-oxo-2-propan-2-ylisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;N-[6-[4-amino-1-[(2-cyclobutyl-8-methyl-1-oxoisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;N-[6-[4-amino-1-[(8-fluoro-1-oxo-2-propan-2-ylisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one
SMILESCC(=O)Nc1nc2ccc(-c3nn(Cc4cc5cccc(C)c5c(=O)n4C4CCC4)c4ncnc(N)c34)cc2s1.CC(=O)Nc1nc2ccc(-c3nn(Cc4cc5cccc(Cl)c5c(=O)n4C(C)C)c4ncnc(N)c34)cc2s1.CC(=O)Nc1nc2ccc(-c3nn(Cc4cc5cccc(F)c5c(=O)n4C(C)C)c4ncnc(N)c34)cc2s1.Cc1ccccc1-n1c(Cn2nc(-c3cn[nH]c3)c3c(N)ncnc32)cc2cccc(C)c2c1=O
InChIInChI=1S/C29H26N8O2S.C27H23ClN8O2S.C27H23FN8O2S.C26H22N8O/c1-15-5-3-6-17-11-20(37(19-7-4-8-19)28(39)23(15)17)13-36-27-24(26(30)31-14-32-27)25(35-36)18-9-10-21-22(12-18)40-29(34-21)33-16(2)38;2*1-13(2)36-17(9-15-5-4-6-18(28)21(15)26(36)38)11-35-25-22(24(29)30-12-31-25)23(34-35)16-7-8-19-20(10-16)39-27(33-19)32-14(3)37;1-15-6-3-4-9-20(15)34-19(10-17-8-5-7-16(2)21(17)26(34)35)13-33-25-22(24(27)28-14-29-25)23(32-33)18-11-30-31-12-18/h3,5-6,9-12,14,19H,4,7-8,13H2,1-2H3,(H2,30,31,32)(H,33,34,38);2*4-10,12-13H,11H2,1-3H3,(H2,29,30,31)(H,32,33,37);3-12,14H,13H2,1-2H3,(H,30,31)(H2,27,28,29)
InChIKeyJNAORVYXADNUKI-UHFFFAOYSA-N
MW2114.82 g/mol
LogP18.78
Rot. Bonds19

About N-[6-[4-amino-1-[(8-chloro-1-oxo-2-propan-2-ylisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;N-[6-[4-amino-1-[(2-cyclobutyl-8-methyl-1-oxoisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;N-[6-[4-amino-1-[(8-fluoro-1-oxo-2-propan-2-ylisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one

N-[6-[4-amino-1-[(8-chloro-1-oxo-2-propan-2-ylisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;N-[6-[4-amino-1-[(2-cyclobutyl-8-methyl-1-oxoisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;N-[6-[4-amino-1-[(8-fluoro-1-oxo-2-propan-2-ylisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one (PubChem CID 158964579) has the molecular formula C109H94ClFN32O7S3 and a molecular weight of 2114.82 g/mol. Its IUPAC name is N-[6-[4-amino-1-[(8-chloro-1-oxo-2-propan-2-ylisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;N-[6-[4-amino-1-[(2-cyclobutyl-8-methyl-1-oxoisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;N-[6-[4-amino-1-[(8-fluoro-1-oxo-2-propan-2-ylisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one.

Molecular Properties

Compound NameN-[6-[4-amino-1-[(8-chloro-1-oxo-2-propan-2-ylisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;N-[6-[4-amino-1-[(2-cyclobutyl-8-methyl-1-oxoisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;N-[6-[4-amino-1-[(8-fluoro-1-oxo-2-propan-2-ylisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one
PubChem CID158964579
Molecular FormulaC109H94ClFN32O7S3
Molecular Weight2114.82 g/mol
Exact Mass2112.68
IUPAC NameN-[6-[4-amino-1-[(8-chloro-1-oxo-2-propan-2-ylisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;N-[6-[4-amino-1-[(2-cyclobutyl-8-methyl-1-oxoisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;N-[6-[4-amino-1-[(8-fluoro-1-oxo-2-propan-2-ylisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one
SMILESCC(=O)Nc1nc2ccc(-c3nn(Cc4cc5cccc(C)c5c(=O)n4C4CCC4)c4ncnc(N)c34)cc2s1.CC(=O)Nc1nc2ccc(-c3nn(Cc4cc5cccc(Cl)c5c(=O)n4C(C)C)c4ncnc(N)c34)cc2s1.CC(=O)Nc1nc2ccc(-c3nn(Cc4cc5cccc(F)c5c(=O)n4C(C)C)c4ncnc(N)c34)cc2s1.Cc1ccccc1-n1c(Cn2nc(-c3cn[nH]c3)c3c(N)ncnc32)cc2cccc(C)c2c1=O
InChIInChI=1S/C29H26N8O2S.C27H23ClN8O2S.C27H23FN8O2S.C26H22N8O/c1-15-5-3-6-17-11-20(37(19-7-4-8-19)28(39)23(15)17)13-36-27-24(26(30)31-14-32-27)25(35-36)18-9-10-21-22(12-18)40-29(34-21)33-16(2)38;2*1-13(2)36-17(9-15-5-4-6-18(28)21(15)26(36)38)11-35-25-22(24(29)30-12-31-25)23(34-35)16-7-8-19-20(10-16)39-27(33-19)32-14(3)37;1-15-6-3-4-9-20(15)34-19(10-17-8-5-7-16(2)21(17)26(34)35)13-33-25-22(24(27)28-14-29-25)23(32-33)18-11-30-31-12-18/h3,5-6,9-12,14,19H,4,7-8,13H2,1-2H3,(H2,30,31,32)(H,33,34,38);2*4-10,12-13H,11H2,1-3H3,(H2,29,30,31)(H,32,33,37);3-12,14H,13H2,1-2H3,(H,30,31)(H2,27,28,29)
InChIKeyJNAORVYXADNUKI-UHFFFAOYSA-N
XLogP18.78
TPSA521.13 Ų
H-Bond Donors8
H-Bond Acceptors38
Rotatable Bonds19
Heavy Atoms153
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002114.82
LogP ≤ 518.78
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1038

Analyze N-[6-[4-amino-1-[(8-chloro-1-oxo-2-propan-2-ylisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;N-[6-[4-amino-1-[(2-cyclobutyl-8-methyl-1-oxoisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;N-[6-[4-amino-1-[(8-fluoro-1-oxo-2-propan-2-ylisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one with MolForge

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Related Compounds

N-[6-[4-amino-1-[(8-chloro-1-oxo-2-propan-2-ylisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide
CID 58009019
3-[(1S)-1-[(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-[(2-methyl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one;3-[(1S)-1-[(5-chloro-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one
CID 157098388
8-chloro-2-cyclopropyl-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one;2-cyclopropyl-8-(1-methylpyrazol-4-yl)-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one;2-(3-methylphenyl)-8-(1-methylpyrazol-4-yl)-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one;2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]-8-[6-(trifluoromethyl)-3-pyridinyl]isoquinolin-1-one
CID 157557166
3-[3-[1-(1,3-benzothiazol-6-yl)ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzonitrile;4-[3-[1-(1,3-benzothiazol-6-yl)ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]-2-fluoro-N-methylbenzamide;6-[(6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methyl]-5,7-difluoroquinoline;N-ethyl-2-fluoro-4-[3-(quinolin-6-ylmethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzamide;6-[[6-(3-fluoro-5-methylphenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline;2-fluoro-N-methyl-4-[3-(1-quinolin-6-ylethyl)-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]benzamide;6-[[6-[4-fluoro-3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline;6-[[6-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline
CID 159137825
6-[[6-(1-benzothiophen-2-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline;6-[[6-(5-chlorothiophen-2-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline;[5-[3-[difluoro(quinolin-6-yl)methyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]thiophen-2-yl]-(4-methylpiperazin-1-yl)methanone;1-hydroxy-6-[[6-(1H-pyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinolin-1-ium;6-[[6-(5-methylthiophen-2-yl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl]methyl]quinoline
CID 160523294
CID 160748136
CID 160748136
5-(4-chloro-1,3-benzothiazol-6-yl)-6-(3-methylpyrazol-1-yl)-N-(pyridin-2-ylmethyl)pyrazin-2-amine;1-[5-(7-chloro-1H-indazol-5-yl)-3-cyano-6-phenylpyrazin-2-yl]-3-cyclopentylurea;6-(7-chloro-1H-indazol-5-yl)-5-(1-methylpyrazol-3-yl)-3-[(1-methylpyrazol-3-yl)amino]pyrazine-2-carbonitrile;N-[5-(8-chloroquinolin-6-yl)-3-cyano-6-phenylpyrazin-2-yl]-4-fluorobenzamide;6-(8-chloroquinolin-6-yl)-5-(1-methylpyrazol-3-yl)-3-(pyrimidin-5-ylamino)pyrazine-2-carbonitrile
CID 157050454
N-[6-[4-amino-1-[(8-chloro-2-cyclopropyl-1-oxoisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;N-[6-[4-amino-1-[(2-cyclopropyl-8-methyl-1-oxoisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;N-[6-[4-amino-1-[(2,8-dimethyl-1-oxoisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;N-[6-[4-amino-1-[(8-methyl-1-oxo-2-propan-2-ylisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide
CID 157111730
6-[2-(5-chloro-2,4-difluorophenyl)-3-pyridinyl]-1,3-benzothiazole;6-[2-(5-chloro-2,4-difluorophenyl)-3-pyridinyl]-3-isocyanoimidazo[1,2-a]pyridine;6-[2-(5-chloro-2-fluorophenyl)-3-pyridinyl]-1,3-benzothiazole;6-[2-(5-chloro-2-fluorophenyl)-3-pyridinyl]-3-isocyanoimidazo[1,2-a]pyridine;5-[2-(4-fluoro-3-methylphenyl)-3-pyridinyl]-N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pyrazolo[1,5-a]pyridine-3-carboxamide
CID 157487129
N-[(1S)-1-[8-(2-acetamido-1,3-thiazol-5-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1S)-1-(4-bromo-8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;N-[(1S)-1-[8-(2-methoxy-1,3-thiazol-5-yl)-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-(1,3-thiazol-5-yl)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 157600677
3-[[4-amino-3-(fluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-(fluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-phenylisoquinolin-1-one;3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-chloro-2-(2-methylphenyl)isoquinolin-1-one;3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-chloro-2-phenylisoquinolin-1-one
CID 157680714
2-amino-N-[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-amino-N-[(1S)-1-[1-oxo-2-phenyl-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-amino-N-[(1S)-1-[1-oxo-2-phenyl-8-(1,3-thiazol-5-yl)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 157969360

Frequently Asked Questions

What is the IUPAC name of N-[6-[4-amino-1-[(8-chloro-1-oxo-2-propan-2-ylisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;N-[6-[4-amino-1-[(2-cyclobutyl-8-methyl-1-oxoisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;N-[6-[4-amino-1-[(8-fluoro-1-oxo-2-propan-2-ylisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one?
The IUPAC name of N-[6-[4-amino-1-[(8-chloro-1-oxo-2-propan-2-ylisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;N-[6-[4-amino-1-[(2-cyclobutyl-8-methyl-1-oxoisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;N-[6-[4-amino-1-[(8-fluoro-1-oxo-2-propan-2-ylisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one (CID 158964579) is N-[6-[4-amino-1-[(8-chloro-1-oxo-2-propan-2-ylisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;N-[6-[4-amino-1-[(2-cyclobutyl-8-methyl-1-oxoisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;N-[6-[4-amino-1-[(8-fluoro-1-oxo-2-propan-2-ylisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one.
What is the SMILES notation for N-[6-[4-amino-1-[(8-chloro-1-oxo-2-propan-2-ylisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;N-[6-[4-amino-1-[(2-cyclobutyl-8-methyl-1-oxoisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;N-[6-[4-amino-1-[(8-fluoro-1-oxo-2-propan-2-ylisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one?
The canonical SMILES for N-[6-[4-amino-1-[(8-chloro-1-oxo-2-propan-2-ylisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;N-[6-[4-amino-1-[(2-cyclobutyl-8-methyl-1-oxoisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;N-[6-[4-amino-1-[(8-fluoro-1-oxo-2-propan-2-ylisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one is CC(=O)Nc1nc2ccc(-c3nn(Cc4cc5cccc(C)c5c(=O)n4C4CCC4)c4ncnc(N)c34)cc2s1.CC(=O)Nc1nc2ccc(-c3nn(Cc4cc5cccc(Cl)c5c(=O)n4C(C)C)c4ncnc(N)c34)cc2s1.CC(=O)Nc1nc2ccc(-c3nn(Cc4cc5cccc(F)c5c(=O)n4C(C)C)c4ncnc(N)c34)cc2s1.Cc1ccccc1-n1c(Cn2nc(-c3cn[nH]c3)c3c(N)ncnc32)cc2cccc(C)c2c1=O.
What is the InChIKey of N-[6-[4-amino-1-[(8-chloro-1-oxo-2-propan-2-ylisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;N-[6-[4-amino-1-[(2-cyclobutyl-8-methyl-1-oxoisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;N-[6-[4-amino-1-[(8-fluoro-1-oxo-2-propan-2-ylisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one?
The InChIKey is JNAORVYXADNUKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N8O2S.C27H23ClN8O2S.C27H23FN8O2S.C26H22N8O/c1-15-5-3-6-17-11-20(37(19-7-4-8-19)28(39)23(15)17)13-36-27-24(26(30)31-14-32-27)25(35-36)18-9-10-21-22(12-18)40-29(34-21)33-16(2)38;2*1-13(2)36-17(9-15-5-4-6-18(28)21(15)26(36)38)11-35-25-22(24(29)30-12-31-25)23(34-35)16-7-8-19-20(10-16)39-27(33-19)32-14(3)37;1-15-6-3-4-9-20(15)34-19(10-17-8-5-7-16(2)21(17)26(34)35)13-33-25-22(24(27)28-14-29-25)23(32-33)18-11-30-31-12-18/h3,5-6,9-12,14,19H,4,7-8,13H2,1-2H3,(H2,30,31,32)(H,33,34,38);2*4-10,12-13H,11H2,1-3H3,(H2,29,30,31)(H,32,33,37);3-12,14H,13H2,1-2H3,(H,30,31)(H2,27,28,29).
What are the key properties of N-[6-[4-amino-1-[(8-chloro-1-oxo-2-propan-2-ylisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;N-[6-[4-amino-1-[(2-cyclobutyl-8-methyl-1-oxoisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;N-[6-[4-amino-1-[(8-fluoro-1-oxo-2-propan-2-ylisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one?
N-[6-[4-amino-1-[(8-chloro-1-oxo-2-propan-2-ylisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;N-[6-[4-amino-1-[(2-cyclobutyl-8-methyl-1-oxoisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;N-[6-[4-amino-1-[(8-fluoro-1-oxo-2-propan-2-ylisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one has a molecular weight of 2114.82 g/mol, XLogP of 18.78, 19 rotatable bonds, 8 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[4-amino-1-[(8-chloro-1-oxo-2-propan-2-ylisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;N-[6-[4-amino-1-[(2-cyclobutyl-8-methyl-1-oxoisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;N-[6-[4-amino-1-[(8-fluoro-1-oxo-2-propan-2-ylisoquinolin-3-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-1,3-benzothiazol-2-yl]acetamide;3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-(2-methylphenyl)isoquinolin-1-one is sourced from PubChem (CID 158964579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).