3-[(1S)-1-[(2-amino-7H-purin-6-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one;3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(1-ethylpiperidin-4-yl)-8-methylisoquinolin-1-one;3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-[(2-chloro-7H-purin-6-yl)amino]ethyl]-2-phenylisoquinolin-1-one

C96H86Cl2N30O4 — CID 158527140

IUPAC3-[(1S)-1-[(2-amino-7H-purin-6-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one;3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(1-ethylpiperidin-4-yl)-8-methylisoquinolin-1-one;3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-[(2-chloro-7H-purin-6-yl)amino]ethyl]-2-phenylisoquinolin-1-one
SMILESCCN1CCC(n2c(Cn3nc(-c4cn[nH]c4)c4c(N)ncnc43)cc3cccc(C)c3c2=O)CC1.C[C@H](Nc1nc(Cl)nc2nc[nH]c12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1.Cc1cccc2cc(Cn3nc(-c4cn[nH]c4)c4c(N)ncnc43)n(-c3ccccc3)c(=O)c12.Cc1cccc2cc([C@H](C)Nc3nc(N)nc4nc[nH]c34)n(-c3ccccc3)c(=O)c12
InChIInChI=1S/C26H29N9O.C25H20N8O.C23H21N7O.C22H16Cl2N6O/c1-3-33-9-7-19(8-10-33)35-20(11-17-6-4-5-16(2)21(17)26(35)36)14-34-25-22(24(27)28-15-29-25)23(32-34)18-12-30-31-13-18;1-15-6-5-7-16-10-19(33(25(34)20(15)16)18-8-3-2-4-9-18)13-32-24-21(23(26)27-14-28-24)22(31-32)17-11-29-30-12-17;1-13-7-6-8-15-11-17(30(22(31)18(13)15)16-9-4-3-5-10-16)14(2)27-21-19-20(26-12-25-19)28-23(24)29-21;1-12(27-20-18-19(26-11-25-18)28-22(24)29-20)16-10-13-6-5-9-15(23)17(13)21(31)30(16)14-7-3-2-4-8-14/h4-6,11-13,15,19H,3,7-10,14H2,1-2H3,(H,30,31)(H2,27,28,29);2-12,14H,13H2,1H3,(H,29,30)(H2,26,27,28);3-12,14H,1-2H3,(H4,24,25,26,27,28,29);2-12H,1H3,(H2,25,26,27,28,29)/t;;14-;12-/m..00/s1
InChIKeyHMXOJNCUPJDPAA-HJARNDAWSA-N
MW1794.86 g/mol
LogP15.44
Rot. Bonds17

About 3-[(1S)-1-[(2-amino-7H-purin-6-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one;3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(1-ethylpiperidin-4-yl)-8-methylisoquinolin-1-one;3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-[(2-chloro-7H-purin-6-yl)amino]ethyl]-2-phenylisoquinolin-1-one

3-[(1S)-1-[(2-amino-7H-purin-6-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one;3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(1-ethylpiperidin-4-yl)-8-methylisoquinolin-1-one;3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-[(2-chloro-7H-purin-6-yl)amino]ethyl]-2-phenylisoquinolin-1-one (PubChem CID 158527140) has the molecular formula C96H86Cl2N30O4 and a molecular weight of 1794.86 g/mol. Its IUPAC name is 3-[(1S)-1-[(2-amino-7H-purin-6-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one;3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(1-ethylpiperidin-4-yl)-8-methylisoquinolin-1-one;3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-[(2-chloro-7H-purin-6-yl)amino]ethyl]-2-phenylisoquinolin-1-one.

Molecular Properties

Compound Name3-[(1S)-1-[(2-amino-7H-purin-6-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one;3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(1-ethylpiperidin-4-yl)-8-methylisoquinolin-1-one;3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-[(2-chloro-7H-purin-6-yl)amino]ethyl]-2-phenylisoquinolin-1-one
PubChem CID158527140
Molecular FormulaC96H86Cl2N30O4
Molecular Weight1794.86 g/mol
Exact Mass1792.68
IUPAC Name3-[(1S)-1-[(2-amino-7H-purin-6-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one;3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(1-ethylpiperidin-4-yl)-8-methylisoquinolin-1-one;3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-[(2-chloro-7H-purin-6-yl)amino]ethyl]-2-phenylisoquinolin-1-one
SMILESCCN1CCC(n2c(Cn3nc(-c4cn[nH]c4)c4c(N)ncnc43)cc3cccc(C)c3c2=O)CC1.C[C@H](Nc1nc(Cl)nc2nc[nH]c12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1.Cc1cccc2cc(Cn3nc(-c4cn[nH]c4)c4c(N)ncnc43)n(-c3ccccc3)c(=O)c12.Cc1cccc2cc([C@H](C)Nc3nc(N)nc4nc[nH]c34)n(-c3ccccc3)c(=O)c12
InChIInChI=1S/C26H29N9O.C25H20N8O.C23H21N7O.C22H16Cl2N6O/c1-3-33-9-7-19(8-10-33)35-20(11-17-6-4-5-16(2)21(17)26(35)36)14-34-25-22(24(27)28-15-29-25)23(32-34)18-12-30-31-13-18;1-15-6-5-7-16-10-19(33(25(34)20(15)16)18-8-3-2-4-9-18)13-32-24-21(23(26)27-14-28-24)22(31-32)17-11-29-30-12-17;1-13-7-6-8-15-11-17(30(22(31)18(13)15)16-9-4-3-5-10-16)14(2)27-21-19-20(26-12-25-19)28-23(24)29-21;1-12(27-20-18-19(26-11-25-18)28-22(24)29-20)16-10-13-6-5-9-15(23)17(13)21(31)30(16)14-7-3-2-4-8-14/h4-6,11-13,15,19H,3,7-10,14H2,1-2H3,(H,30,31)(H2,27,28,29);2-12,14H,13H2,1H3,(H,29,30)(H2,26,27,28);3-12,14H,1-2H3,(H4,24,25,26,27,28,29);2-12H,1H3,(H2,25,26,27,28,29)/t;;14-;12-/m..00/s1
InChIKeyHMXOJNCUPJDPAA-HJARNDAWSA-N
XLogP15.44
TPSA446.84 Ų
H-Bond Donors9
H-Bond Acceptors30
Rotatable Bonds17
Heavy Atoms132
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001794.86
LogP ≤ 515.44
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1030

Analyze 3-[(1S)-1-[(2-amino-7H-purin-6-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one;3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(1-ethylpiperidin-4-yl)-8-methylisoquinolin-1-one;3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-[(2-chloro-7H-purin-6-yl)amino]ethyl]-2-phenylisoquinolin-1-one with MolForge

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Related Compounds

(4-chloro-2-fluorophenyl)-[1-(5-fluoropyrimidin-2-yl)-6-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone;[2-chloro-3-(trifluoromethyl)phenyl]-[(4S)-1-(5-fluoropyrimidin-2-yl)-4-methyl-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]methanone;[6-methyl-1-(1H-pyrazol-5-yl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-[2-methyl-3-(trifluoromethyl)phenyl]methanone
CID 90409431
[2-chloro-3-(trifluoromethyl)phenyl]-(1-pyridin-2-yl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl)methanone;[(6R)-6-methyl-1-(1H-pyrazol-5-yl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-[2-methyl-3-(trifluoromethyl)phenyl]methanone
CID 118875590
[2-chloro-3-(trifluoromethyl)phenyl]-(1-pyridin-2-yl-6,7-dihydro-4H-imidazo[4,5-c]pyridin-5-yl)methanone;[6-methyl-1-(1H-pyrazol-5-yl)-6,7-dihydro-4H-triazolo[4,5-c]pyridin-5-yl]-[2-methyl-3-(trifluoromethyl)phenyl]methanone
CID 134537923
N-[5-[7-[2-fluoro-5-[5-methyl-2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-3,4-dihydrocyclohepta[d]imidazol-8-yl]phenyl]-3-[7-(4-fluorophenyl)-3H-imidazo[4,5-b]pyridin-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]benzamide
CID 145252871
5-[3-[(5-butyl-1H-pyrazol-3-yl)amino]-1,2,4-triazin-5-yl]-1,2-dihydroindazol-3-one;4-chloro-5-[3-[2-(dimethylamino)ethylamino]-6-(1H-indazol-3-ylamino)pyridazin-4-yl]-1,2-dihydroindazol-3-one;5-[6-[(5-cyclopentyl-1H-pyrazol-3-yl)amino]pyridazin-4-yl]-1,2-dihydroindazol-3-one;5-[6-(1H-indazol-3-ylamino)-3-(2-piperidin-1-ylethylamino)pyridazin-4-yl]-4-(trifluoromethyl)-1,2-dihydroindazol-3-one
CID 157096457
(5-chloro-1H-indazol-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;(5,6-difluoro-1H-indazol-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;1H-imidazol-5-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;(5-methyl-1H-indazol-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;(7-methyl-2H-indazol-3-yl)-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;2H-pyrazolo[3,4-b]pyridin-3-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;1H-pyrrolo[3,2-b]pyridin-2-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone;1H-pyrrolo[2,3-c]pyridin-2-yl-[4-[2-(trifluoromethyl)phenyl]piperidin-1-yl]methanone
CID 157188127
(3S,4R)-1-[2-[(2S)-1-(3,6-dichloropyridine-2-carbonyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-methylpyrrolidine-3-carbonitrile;(3S,4R)-1-[2-[(2S)-1-(2,4-difluorobenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-methylpyrrolidine-3-carbonitrile;(3S,4R)-1-[2-[(2S)-1-(3,4-difluoro-2-methylbenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-methylpyrrolidine-3-carbonitrile;(3S,4R)-1-[2-[(2S)-1-(4,5-difluoro-2-methylbenzoyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-methylpyrrolidine-3-carbonitrile;(3S,4R)-1-[2-[(2S)-1-(1H-indole-7-carbonyl)piperidin-2-yl]-6-methylpyrazolo[1,5-a]pyrimidin-5-yl]-4-methylpyrrolidine-3-carbonitrile;(3S,4R)-4-methyl-1-[6-methyl-2-[(2S)-1-[6-(trifluoromethyl)pyridine-2-carbonyl]piperidin-2-yl]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidine-3-carbonitrile
CID 157212630
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-carbonitrile;2-amino-4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carboxamide;3-[(1S)-1-[(2-amino-5-fluoropyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[(1S)-1-[[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-[(2,6-diaminopyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-N-methyl-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide;4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide
CID 157252554
2-[5-[5-[(3,3-difluoropyrrolidin-1-yl)methyl]-3-pyridinyl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-7-(4-fluorophenyl)-3H-imidazo[4,5-c]pyridine;N-[5-[3-[7-(4-fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]cyclohexanecarboxamide;N-[5-[3-[7-(2-fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-2,2-dimethylpropanamide;N-[5-[3-[7-(2-fluorophenyl)-3H-imidazo[4,5-c]pyridin-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]-2-phenylacetamide
CID 157386437
4-[[8-(3-chlorophenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-N-[(1-methylpiperidin-4-yl)methyl]benzamide;N,N-dimethyl-4-[[8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide;N-methyl-4-[[8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide;N-(2-piperazin-1-ylethyl)-4-[[8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide;N-(piperidin-4-ylmethyl)-4-[[8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide;N-piperidin-4-yl-4-[[8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide
CID 157390910
2-amino-4-[[(1S)-1-(8-chloro-2-cyclopropyl-1-oxoisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile;3-[(1S)-1-[(6-amino-2-chloropyrimidin-4-yl)amino]ethyl]-8-chloro-2-cyclopropylisoquinolin-1-one;3-[(1S)-1-[(2-amino-5-fluoropyrimidin-4-yl)amino]ethyl]-8-chloro-2-cyclopropylisoquinolin-1-one;3-[(1S)-1-[[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-cyclopropylisoquinolin-1-one;4-[[(1S)-1-(8-chloro-2-cyclopropyl-1-oxoisoquinolin-3-yl)ethyl]amino]-N-methyl-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide;4-[[(1S)-1-(8-chloro-2-cyclopropyl-1-oxoisoquinolin-3-yl)ethyl]amino]-2H-pyrazolo[3,4-d]pyrimidine-3-carboxamide
CID 157428778
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

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-[(2-amino-7H-purin-6-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one;3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(1-ethylpiperidin-4-yl)-8-methylisoquinolin-1-one;3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-[(2-chloro-7H-purin-6-yl)amino]ethyl]-2-phenylisoquinolin-1-one?
The IUPAC name of 3-[(1S)-1-[(2-amino-7H-purin-6-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one;3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(1-ethylpiperidin-4-yl)-8-methylisoquinolin-1-one;3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-[(2-chloro-7H-purin-6-yl)amino]ethyl]-2-phenylisoquinolin-1-one (CID 158527140) is 3-[(1S)-1-[(2-amino-7H-purin-6-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one;3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(1-ethylpiperidin-4-yl)-8-methylisoquinolin-1-one;3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-[(2-chloro-7H-purin-6-yl)amino]ethyl]-2-phenylisoquinolin-1-one.
What is the SMILES notation for 3-[(1S)-1-[(2-amino-7H-purin-6-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one;3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(1-ethylpiperidin-4-yl)-8-methylisoquinolin-1-one;3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-[(2-chloro-7H-purin-6-yl)amino]ethyl]-2-phenylisoquinolin-1-one?
The canonical SMILES for 3-[(1S)-1-[(2-amino-7H-purin-6-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one;3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(1-ethylpiperidin-4-yl)-8-methylisoquinolin-1-one;3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-[(2-chloro-7H-purin-6-yl)amino]ethyl]-2-phenylisoquinolin-1-one is CCN1CCC(n2c(Cn3nc(-c4cn[nH]c4)c4c(N)ncnc43)cc3cccc(C)c3c2=O)CC1.C[C@H](Nc1nc(Cl)nc2nc[nH]c12)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1.Cc1cccc2cc(Cn3nc(-c4cn[nH]c4)c4c(N)ncnc43)n(-c3ccccc3)c(=O)c12.Cc1cccc2cc([C@H](C)Nc3nc(N)nc4nc[nH]c34)n(-c3ccccc3)c(=O)c12.
What is the InChIKey of 3-[(1S)-1-[(2-amino-7H-purin-6-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one;3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(1-ethylpiperidin-4-yl)-8-methylisoquinolin-1-one;3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-[(2-chloro-7H-purin-6-yl)amino]ethyl]-2-phenylisoquinolin-1-one?
The InChIKey is HMXOJNCUPJDPAA-HJARNDAWSA-N. The full InChI is InChI=1S/C26H29N9O.C25H20N8O.C23H21N7O.C22H16Cl2N6O/c1-3-33-9-7-19(8-10-33)35-20(11-17-6-4-5-16(2)21(17)26(35)36)14-34-25-22(24(27)28-15-29-25)23(32-34)18-12-30-31-13-18;1-15-6-5-7-16-10-19(33(25(34)20(15)16)18-8-3-2-4-9-18)13-32-24-21(23(26)27-14-28-24)22(31-32)17-11-29-30-12-17;1-13-7-6-8-15-11-17(30(22(31)18(13)15)16-9-4-3-5-10-16)14(2)27-21-19-20(26-12-25-19)28-23(24)29-21;1-12(27-20-18-19(26-11-25-18)28-22(24)29-20)16-10-13-6-5-9-15(23)17(13)21(31)30(16)14-7-3-2-4-8-14/h4-6,11-13,15,19H,3,7-10,14H2,1-2H3,(H,30,31)(H2,27,28,29);2-12,14H,13H2,1H3,(H,29,30)(H2,26,27,28);3-12,14H,1-2H3,(H4,24,25,26,27,28,29);2-12H,1H3,(H2,25,26,27,28,29)/t;;14-;12-/m..00/s1.
What are the key properties of 3-[(1S)-1-[(2-amino-7H-purin-6-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one;3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(1-ethylpiperidin-4-yl)-8-methylisoquinolin-1-one;3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-[(2-chloro-7H-purin-6-yl)amino]ethyl]-2-phenylisoquinolin-1-one?
3-[(1S)-1-[(2-amino-7H-purin-6-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one;3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(1-ethylpiperidin-4-yl)-8-methylisoquinolin-1-one;3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-[(2-chloro-7H-purin-6-yl)amino]ethyl]-2-phenylisoquinolin-1-one has a molecular weight of 1794.86 g/mol, XLogP of 15.44, 17 rotatable bonds, 9 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-[(2-amino-7H-purin-6-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one;3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-2-(1-ethylpiperidin-4-yl)-8-methylisoquinolin-1-one;3-[[4-amino-3-(1H-pyrazol-4-yl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]-8-methyl-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-[(2-chloro-7H-purin-6-yl)amino]ethyl]-2-phenylisoquinolin-1-one is sourced from PubChem (CID 158527140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).