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

C99H76Cl3F3N24O4S4 — CID 157098388

IUPAC3-[(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
SMILESC[C@H](Nc1nc(Cl)nc2scnc12)c1cc2cccc(-c3cnn(C)c3)c2c(=O)n1-c1ccccc1.C[C@H](Nc1nc(N)nc2scnc12)c1cc2cccc(-c3cnn(C)c3)c2c(=O)n1-c1ccccc1.C[C@H](Nc1nccc2scnc12)c1cc2cccc(Cl)c2c(=O)n1-c1cccc(C(F)(F)F)c1.Cc1nc2c(N[C@@H](C)c3cc4cccc(Cl)c4c(=O)n3-c3ccccc3)ncnc2s1
InChIInChI=1S/C26H20ClN7OS.C26H22N8OS.C24H16ClF3N4OS.C23H18ClN5OS/c2*1-15(30-23-22-24(36-14-28-22)32-26(27)31-23)20-11-16-7-6-10-19(17-12-29-33(2)13-17)21(16)25(35)34(20)18-8-4-3-5-9-18;1-13(31-22-21-19(8-9-29-22)34-12-30-21)18-10-14-4-2-7-17(25)20(14)23(33)32(18)16-6-3-5-15(11-16)24(26,27)28;1-13(27-21-20-22(26-12-25-21)31-14(2)28-20)18-11-15-7-6-10-17(24)19(15)23(30)29(18)16-8-4-3-5-9-16/h3-15H,1-2H3,(H,30,31,32);3-15H,1-2H3,(H3,27,30,31,32);2-13H,1H3,(H,29,31);3-13H,1-2H3,(H,25,26,27)/t2*15-;2*13-/m0000/s1
InChIKeyAFMAHBSICQHYBC-BFAOSTDUSA-N
MW1957.48 g/mol
LogP22.53
Rot. Bonds18

About 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

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 (PubChem CID 157098388) has the molecular formula C99H76Cl3F3N24O4S4 and a molecular weight of 1957.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(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
PubChem CID157098388
Molecular FormulaC99H76Cl3F3N24O4S4
Molecular Weight1957.48 g/mol
Exact Mass1954.44
IUPAC Name3-[(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
SMILESC[C@H](Nc1nc(Cl)nc2scnc12)c1cc2cccc(-c3cnn(C)c3)c2c(=O)n1-c1ccccc1.C[C@H](Nc1nc(N)nc2scnc12)c1cc2cccc(-c3cnn(C)c3)c2c(=O)n1-c1ccccc1.C[C@H](Nc1nccc2scnc12)c1cc2cccc(Cl)c2c(=O)n1-c1cccc(C(F)(F)F)c1.Cc1nc2c(N[C@@H](C)c3cc4cccc(Cl)c4c(=O)n3-c3ccccc3)ncnc2s1
InChIInChI=1S/C26H20ClN7OS.C26H22N8OS.C24H16ClF3N4OS.C23H18ClN5OS/c2*1-15(30-23-22-24(36-14-28-22)32-26(27)31-23)20-11-16-7-6-10-19(17-12-29-33(2)13-17)21(16)25(35)34(20)18-8-4-3-5-9-18;1-13(31-22-21-19(8-9-29-22)34-12-30-21)18-10-14-4-2-7-17(25)20(14)23(33)32(18)16-6-3-5-15(11-16)24(26,27)28;1-13(27-21-20-22(26-12-25-21)31-14(2)28-20)18-11-15-7-6-10-17(24)19(15)23(30)29(18)16-8-4-3-5-9-16/h3-15H,1-2H3,(H,30,31,32);3-15H,1-2H3,(H3,27,30,31,32);2-13H,1H3,(H,29,31);3-13H,1-2H3,(H,25,26,27)/t2*15-;2*13-/m0000/s1
InChIKeyAFMAHBSICQHYBC-BFAOSTDUSA-N
XLogP22.53
TPSA339.57 Ų
H-Bond Donors5
H-Bond Acceptors32
Rotatable Bonds18
Heavy Atoms137
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001957.48
LogP ≤ 522.53
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1032

Analyze 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 with MolForge

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Related Compounds

6-[2-Chloro-4-(1-methylpyrrolidin-3-yl)phenyl]-2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-[4-chloro-2-(1-methylpyrrolidin-2-yl)phenyl]-2-[4-(piperidin-4-ylamino)anilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;8-[2-(dimethylamino)ethyl]-6-(3,5-dimethyl-1-thiophen-2-ylpyrazol-4-yl)-2-(3-methyl-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;6-(2-fluoro-4-thiophen-3-ylphenyl)-2-[4-(4-methylpiperazin-1-yl)anilino]-8-(oxolan-3-yl)pyrido[2,3-d]pyrimidin-7-one;6-(5-methyl-2-thiophen-3-yl-1,3-thiazol-4-yl)-8-phenyl-2-[4-(piperidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one
CID 157131869
N-[6-amino-5-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-2-pyridinyl]-2-chlorobenzamide;N-[6-amino-5-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-2-pyridinyl]-2,6-difluorobenzamide;N-[6-amino-5-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-2-pyridinyl]-3-methylbenzamide;N-[6-amino-5-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]-2-pyridinyl]-4-tert-butylbenzamide;N-[6-amino-5-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-8-yl]-2-pyridinyl]-4-methylbenzamide;N-[6-amino-5-[6-(trifluoromethyl)imidazo[2,1-b][1,3]thiazol-5-yl]-2-pyridinyl]-4-methylbenzamide
CID 157411317
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
N-[6-amino-5-(4-chloro-2,3-difluorophenyl)-2-pyridinyl]-4-methylbenzamide;N-[6-amino-5-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-2-pyridinyl]-2-chlorobenzamide;N-[6-amino-5-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-2-pyridinyl]-2,6-difluorobenzamide;N-[6-amino-5-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-2-pyridinyl]-3-methylbenzamide;N-[6-amino-5-[6-(trifluoromethyl)imidazo[1,2-a]pyridin-8-yl]-2-pyridinyl]-4-methylbenzamide;N-[6-amino-5-[6-(trifluoromethyl)imidazo[2,1-b][1,3]thiazol-5-yl]-2-pyridinyl]-4-methylbenzamide
CID 157707492
2-methyl-N-[(1S)-1-[5-[2-(4-methyl-1,3-thiazol-2-yl)ethynyl]-4-oxo-3-phenylquinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[4-oxo-3-phenyl-5-[2-(1,3-thiazol-2-yl)ethynyl]quinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[4-oxo-3-phenyl-5-(3,3,3-trifluoroprop-1-ynyl)quinazolin-2-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 158369455
CID 158566393
CID 158566393
6-[2-Chloro-4-(1-methylpyrrolidin-3-yl)phenyl]-2-[4-[(1-methylpyrrolidin-3-yl)amino]anilino]-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-[4-chloro-2-(1-methylpyrrolidin-2-yl)phenyl]-2-[4-(piperidin-4-ylamino)anilino]-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;8-[2-(dimethylamino)ethyl]-6-[3,5-dimethyl-1-(1,3-thiazol-5-yl)pyrazol-4-yl]-2-(3-methyl-4-piperazin-1-ylanilino)pyrido[2,3-d]pyrimidin-7-one;methane;6-(5-methyl-2-thiophen-3-yl-1,3-thiazol-4-yl)-8-phenyl-2-[4-(piperidin-3-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one
CID 158582146
2-methyl-N-[(1S)-1-[8-[2-(4-methyl-1,3-thiazol-2-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[1-oxo-2-phenyl-8-[2-(1,3-thiazol-2-yl)ethynyl]isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[1-oxo-2-phenyl-8-(3,3,3-trifluoroprop-1-ynyl)isoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 158690961
N-[[3-(1,1-difluoroethyl)phenyl]methyl]-1-(6-fluoro-3-pyridinyl)indazole-4-carboxamide;N-[[3-(1,1-difluoroethyl)phenyl]methyl]-1-pyridin-3-ylindazole-4-carboxamide;N-[[3-(1,1-difluoroethyl)phenyl]methyl]-1-pyridin-4-ylindazole-4-carboxamide;1-pyridin-2-yl-N-[[3-(trifluoromethyl)phenyl]methyl]indazole-4-carboxamide;1-thiophen-2-yl-N-[[3-(trifluoromethyl)phenyl]methyl]indazole-4-carboxamide;1-thiophen-3-yl-N-[[3-(trifluoromethyl)phenyl]methyl]indazole-4-carboxamide
CID 158867825
4-chloro-N-(4-chlorophenyl)-1-[(6-methyl-2-pyridinyl)methyl]pyrazolo[3,4-b]pyridine-5-carboxamide;4-chloro-N-(4-chlorophenyl)-1-(1,3-thiazol-2-ylmethyl)pyrazolo[3,4-b]pyridine-5-carboxamide;4-chloro-N-(4-chlorophenyl)-1-(thiophen-2-ylmethyl)pyrazolo[3,4-b]pyridine-5-carboxamide;4-chloro-N-(4-methylphenyl)-1-(thiophen-2-ylmethyl)pyrazolo[3,4-b]pyridine-5-carboxamide;4-chloro-1-[(6-methyl-2-pyridinyl)methyl]-N-(4-propan-2-ylphenyl)pyrazolo[3,4-b]pyridine-5-carboxamide;4-chloro-1-[(6-methyl-2-pyridinyl)methyl]-N-[4-(trifluoromethyl)phenyl]pyrazolo[3,4-b]pyridine-5-carboxamide;3,4-dichloro-N-(4-methylphenyl)-1-(pyridin-2-ylmethyl)pyrazolo[3,4-b]pyridine-5-carboxamide
CID 158946081
3,5-dimethyl-N-[(1S)-1-[8-[2-(1-methylpyrazol-4-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazine-2-carboxamide;2-methyl-N-[(1S)-1-[8-[2-(4-methyl-1,3-thiazol-5-yl)ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide;2-methyl-N-[(1S)-1-[8-[2-[1-methyl-5-(trifluoromethyl)pyrazol-4-yl]ethynyl]-1-oxo-2-phenylisoquinolin-3-yl]ethyl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 158946876
N-[(1S)-1-(8-chloro-1-oxo-2-propan-2-ylisoquinolin-3-yl)ethyl]-2-methylpyrazolo[1,5-a]pyrimidine-3-carboxamide;8-chloro-2-phenyl-3-[(1S)-1-(1-thieno[3,2-b]pyridin-3-ylethenylamino)ethyl]isoquinolin-1-one;N-[(1S)-1-[1-oxo-2-phenyl-8-(trifluoromethyl)isoquinolin-3-yl]ethyl]quinoline-8-carboxamide
CID 158959302

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H](Nc1nc(Cl)nc2scnc12)c1cc2cccc(-c3cnn(C)c3)c2c(=O)n1-c1ccccc1.C[C@H](Nc1nc(N)nc2scnc12)c1cc2cccc(-c3cnn(C)c3)c2c(=O)n1-c1ccccc1.C[C@H](Nc1nccc2scnc12)c1cc2cccc(Cl)c2c(=O)n1-c1cccc(C(F)(F)F)c1.Cc1nc2c(N[C@@H](C)c3cc4cccc(Cl)c4c(=O)n3-c3ccccc3)ncnc2s1.
What is the InChIKey of 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?
The InChIKey is AFMAHBSICQHYBC-BFAOSTDUSA-N. The full InChI is InChI=1S/C26H20ClN7OS.C26H22N8OS.C24H16ClF3N4OS.C23H18ClN5OS/c2*1-15(30-23-22-24(36-14-28-22)32-26(27)31-23)20-11-16-7-6-10-19(17-12-29-33(2)13-17)21(16)25(35)34(20)18-8-4-3-5-9-18;1-13(31-22-21-19(8-9-29-22)34-12-30-21)18-10-14-4-2-7-17(25)20(14)23(33)32(18)16-6-3-5-15(11-16)24(26,27)28;1-13(27-21-20-22(26-12-25-21)31-14(2)28-20)18-11-15-7-6-10-17(24)19(15)23(30)29(18)16-8-4-3-5-9-16/h3-15H,1-2H3,(H,30,31,32);3-15H,1-2H3,(H3,27,30,31,32);2-13H,1H3,(H,29,31);3-13H,1-2H3,(H,25,26,27)/t2*15-;2*13-/m0000/s1.
What are the key properties of 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?
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 has a molecular weight of 1957.48 g/mol, XLogP of 22.53, 18 rotatable bonds, 5 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 157098388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).