8-chloro-2-(3-fluorophenyl)-3-[(1S)-1-[(2-methyl-[1,3]thiazolo[5,4-b]pyridin-7-yl)amino]ethyl]isoquinolin-1-one;8-(2-methoxypyrimidin-5-yl)-3-[(1S)-1-[(2-methyl-[1,3]thiazolo[5,4-b]pyridin-7-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-(1-methylpyrazol-4-yl)-3-[(1S)-1-[(2-methyl-[1,3]thiazolo[5,4-b]pyridin-7-yl)amino]ethyl]-2-phenylisoquinolin-1-one;2-phenyl-8-pyridazin-4-yl-3-[(2R)-1-([1,3]thiazolo[4,5-c]pyridin-4-yl)propan-2-yl]isoquinolin-1-one

C109H87ClFN21O5S4 — CID 159711202

IUPAC8-chloro-2-(3-fluorophenyl)-3-[(1S)-1-[(2-methyl-[1,3]thiazolo[5,4-b]pyridin-7-yl)amino]ethyl]isoquinolin-1-one;8-(2-methoxypyrimidin-5-yl)-3-[(1S)-1-[(2-methyl-[1,3]thiazolo[5,4-b]pyridin-7-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-(1-methylpyrazol-4-yl)-3-[(1S)-1-[(2-methyl-[1,3]thiazolo[5,4-b]pyridin-7-yl)amino]ethyl]-2-phenylisoquinolin-1-one;2-phenyl-8-pyridazin-4-yl-3-[(2R)-1-([1,3]thiazolo[4,5-c]pyridin-4-yl)propan-2-yl]isoquinolin-1-one
SMILESCOc1ncc(-c2cccc3cc([C@H](C)Nc4ccnc5sc(C)nc45)n(-c4ccccc4)c(=O)c23)cn1.C[C@H](Cc1nccc2scnc12)c1cc2cccc(-c3ccnnc3)c2c(=O)n1-c1ccccc1.Cc1nc2c(N[C@@H](C)c3cc4cccc(-c5cnn(C)c5)c4c(=O)n3-c3ccccc3)ccnc2s1.Cc1nc2c(N[C@@H](C)c3cc4cccc(Cl)c4c(=O)n3-c3cccc(F)c3)ccnc2s1
InChIInChI=1S/C29H24N6O2S.C28H24N6OS.C28H21N5OS.C24H18ClFN4OS/c1-17(33-23-12-13-30-27-26(23)34-18(2)38-27)24-14-19-8-7-11-22(20-15-31-29(37-3)32-16-20)25(19)28(36)35(24)21-9-5-4-6-10-21;1-17(31-23-12-13-29-27-26(23)32-18(2)36-27)24-14-19-8-7-11-22(20-15-30-33(3)16-20)25(19)28(35)34(24)21-9-5-4-6-10-21;1-18(14-23-27-25(11-12-29-23)35-17-30-27)24-15-19-6-5-9-22(20-10-13-31-32-16-20)26(19)28(34)33(24)21-7-3-2-4-8-21;1-13(28-19-9-10-27-23-22(19)29-14(2)32-23)20-11-15-5-3-8-18(25)21(15)24(31)30(20)17-7-4-6-16(26)12-17/h4-17H,1-3H3,(H,30,33);4-17H,1-3H3,(H,29,31);2-13,15-18H,14H2,1H3;3-13H,1-2H3,(H,27,28)/t2*17-;18-;13-/m0010/s1
InChIKeyMYVZZKYMQZLBOA-VSPQUSHOSA-N
MW1953.76 g/mol
LogP23.89
Rot. Bonds20

About 8-chloro-2-(3-fluorophenyl)-3-[(1S)-1-[(2-methyl-[1,3]thiazolo[5,4-b]pyridin-7-yl)amino]ethyl]isoquinolin-1-one;8-(2-methoxypyrimidin-5-yl)-3-[(1S)-1-[(2-methyl-[1,3]thiazolo[5,4-b]pyridin-7-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-(1-methylpyrazol-4-yl)-3-[(1S)-1-[(2-methyl-[1,3]thiazolo[5,4-b]pyridin-7-yl)amino]ethyl]-2-phenylisoquinolin-1-one;2-phenyl-8-pyridazin-4-yl-3-[(2R)-1-([1,3]thiazolo[4,5-c]pyridin-4-yl)propan-2-yl]isoquinolin-1-one

8-chloro-2-(3-fluorophenyl)-3-[(1S)-1-[(2-methyl-[1,3]thiazolo[5,4-b]pyridin-7-yl)amino]ethyl]isoquinolin-1-one;8-(2-methoxypyrimidin-5-yl)-3-[(1S)-1-[(2-methyl-[1,3]thiazolo[5,4-b]pyridin-7-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-(1-methylpyrazol-4-yl)-3-[(1S)-1-[(2-methyl-[1,3]thiazolo[5,4-b]pyridin-7-yl)amino]ethyl]-2-phenylisoquinolin-1-one;2-phenyl-8-pyridazin-4-yl-3-[(2R)-1-([1,3]thiazolo[4,5-c]pyridin-4-yl)propan-2-yl]isoquinolin-1-one (PubChem CID 159711202) has the molecular formula C109H87ClFN21O5S4 and a molecular weight of 1953.76 g/mol. Its IUPAC name is 8-chloro-2-(3-fluorophenyl)-3-[(1S)-1-[(2-methyl-[1,3]thiazolo[5,4-b]pyridin-7-yl)amino]ethyl]isoquinolin-1-one;8-(2-methoxypyrimidin-5-yl)-3-[(1S)-1-[(2-methyl-[1,3]thiazolo[5,4-b]pyridin-7-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-(1-methylpyrazol-4-yl)-3-[(1S)-1-[(2-methyl-[1,3]thiazolo[5,4-b]pyridin-7-yl)amino]ethyl]-2-phenylisoquinolin-1-one;2-phenyl-8-pyridazin-4-yl-3-[(2R)-1-([1,3]thiazolo[4,5-c]pyridin-4-yl)propan-2-yl]isoquinolin-1-one.

Molecular Properties

Compound Name8-chloro-2-(3-fluorophenyl)-3-[(1S)-1-[(2-methyl-[1,3]thiazolo[5,4-b]pyridin-7-yl)amino]ethyl]isoquinolin-1-one;8-(2-methoxypyrimidin-5-yl)-3-[(1S)-1-[(2-methyl-[1,3]thiazolo[5,4-b]pyridin-7-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-(1-methylpyrazol-4-yl)-3-[(1S)-1-[(2-methyl-[1,3]thiazolo[5,4-b]pyridin-7-yl)amino]ethyl]-2-phenylisoquinolin-1-one;2-phenyl-8-pyridazin-4-yl-3-[(2R)-1-([1,3]thiazolo[4,5-c]pyridin-4-yl)propan-2-yl]isoquinolin-1-one
PubChem CID159711202
Molecular FormulaC109H87ClFN21O5S4
Molecular Weight1953.76 g/mol
Exact Mass1951.58
IUPAC Name8-chloro-2-(3-fluorophenyl)-3-[(1S)-1-[(2-methyl-[1,3]thiazolo[5,4-b]pyridin-7-yl)amino]ethyl]isoquinolin-1-one;8-(2-methoxypyrimidin-5-yl)-3-[(1S)-1-[(2-methyl-[1,3]thiazolo[5,4-b]pyridin-7-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-(1-methylpyrazol-4-yl)-3-[(1S)-1-[(2-methyl-[1,3]thiazolo[5,4-b]pyridin-7-yl)amino]ethyl]-2-phenylisoquinolin-1-one;2-phenyl-8-pyridazin-4-yl-3-[(2R)-1-([1,3]thiazolo[4,5-c]pyridin-4-yl)propan-2-yl]isoquinolin-1-one
SMILESCOc1ncc(-c2cccc3cc([C@H](C)Nc4ccnc5sc(C)nc45)n(-c4ccccc4)c(=O)c23)cn1.C[C@H](Cc1nccc2scnc12)c1cc2cccc(-c3ccnnc3)c2c(=O)n1-c1ccccc1.Cc1nc2c(N[C@@H](C)c3cc4cccc(-c5cnn(C)c5)c4c(=O)n3-c3ccccc3)ccnc2s1.Cc1nc2c(N[C@@H](C)c3cc4cccc(Cl)c4c(=O)n3-c3cccc(F)c3)ccnc2s1
InChIInChI=1S/C29H24N6O2S.C28H24N6OS.C28H21N5OS.C24H18ClFN4OS/c1-17(33-23-12-13-30-27-26(23)34-18(2)38-27)24-14-19-8-7-11-22(20-15-31-29(37-3)32-16-20)25(19)28(36)35(24)21-9-5-4-6-10-21;1-17(31-23-12-13-29-27-26(23)32-18(2)36-27)24-14-19-8-7-11-22(20-15-30-33(3)16-20)25(19)28(35)34(24)21-9-5-4-6-10-21;1-18(14-23-27-25(11-12-29-23)35-17-30-27)24-15-19-6-5-9-22(20-10-13-31-32-16-20)26(19)28(34)33(24)21-7-3-2-4-8-21;1-13(28-19-9-10-27-23-22(19)29-14(2)32-23)20-11-15-5-3-8-18(25)21(15)24(31)30(20)17-7-4-6-16(26)12-17/h4-17H,1-3H3,(H,30,33);4-17H,1-3H3,(H,29,31);2-13,15-18H,14H2,1H3;3-13H,1-2H3,(H,27,28)/t2*17-;18-;13-/m0010/s1
InChIKeyMYVZZKYMQZLBOA-VSPQUSHOSA-N
XLogP23.89
TPSA305.82 Ų
H-Bond Donors3
H-Bond Acceptors30
Rotatable Bonds20
Heavy Atoms141
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001953.76
LogP ≤ 523.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1030

Analyze 8-chloro-2-(3-fluorophenyl)-3-[(1S)-1-[(2-methyl-[1,3]thiazolo[5,4-b]pyridin-7-yl)amino]ethyl]isoquinolin-1-one;8-(2-methoxypyrimidin-5-yl)-3-[(1S)-1-[(2-methyl-[1,3]thiazolo[5,4-b]pyridin-7-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-(1-methylpyrazol-4-yl)-3-[(1S)-1-[(2-methyl-[1,3]thiazolo[5,4-b]pyridin-7-yl)amino]ethyl]-2-phenylisoquinolin-1-one;2-phenyl-8-pyridazin-4-yl-3-[(2R)-1-([1,3]thiazolo[4,5-c]pyridin-4-yl)propan-2-yl]isoquinolin-1-one with MolForge

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Related Compounds

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
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
[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(5-chloro-2-methyl-4-pyridinyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(4-fluoro-3-methylphenyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(3-fluoro-5-methyl-2-pyridinyl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(4-methyl-2-propan-2-ylpyrimidin-5-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-(1,3-thiazol-2-yl)methanone;[(2S)-2-[5-[(3S)-3-aminopyrrolidin-1-yl]-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 157742918
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-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)anilino]-6-(2,6-dichloro-4-pyridin-2-ylphenyl)-8-phenylpyrido[2,3-d]pyrimidin-7-one;2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-(1-pyrazin-2-ylimidazol-2-yl)-8-(2,2,2-trifluoroethyl)pyrido[2,3-d]pyrimidin-7-one;2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-6-(2-pyrimidin-5-ylphenyl)-8-(1,3-thiazol-2-yl)pyrido[2,3-d]pyrimidin-7-one;6-(4-pyridazin-4-ylphenyl)-2-(4-pyrrolidin-3-ylanilino)-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one
CID 159894126
8-chloro-2-phenyl-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one;2-phenyl-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]-8-[6-(trifluoromethyl)-3-pyridinyl]isoquinolin-1-one;[6-(trifluoromethyl)-3-pyridinyl]boronic acid
CID 160499894
8-chloro-2-phenyl-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one;2-phenyl-3-[(1S)-1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]-8-[2-(trifluoromethyl)-4-pyridinyl]isoquinolin-1-one;[2-(trifluoromethyl)-4-pyridinyl]boronic acid
CID 162131880
8-butyl-2-phenyl-3-[(2R)-1-([1,3]thiazolo[4,5-c]pyridin-4-yl)propan-2-yl]isoquinolin-1-one;2-(3-fluorophenyl)-8-methyl-3-[(1S)-1-[(2-methyl-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)amino]ethyl]isoquinolin-1-one;8-(2-methoxy-1,3-thiazol-5-yl)-2-phenyl-3-[(2R)-1-([1,3]thiazolo[4,5-c]pyridin-4-yl)propan-2-yl]isoquinolin-1-one;8-(1-methylpyrazol-4-yl)-2-phenyl-3-[(2R)-1-([1,3]thiazolo[4,5-c]pyridin-4-yl)propan-2-yl]isoquinolin-1-one;2-phenyl-8-pyridin-2-yl-3-[(2R)-1-([1,3]thiazolo[4,5-c]pyridin-4-yl)propan-2-yl]isoquinolin-1-one
CID 157080238

Frequently Asked Questions

What is the IUPAC name of 8-chloro-2-(3-fluorophenyl)-3-[(1S)-1-[(2-methyl-[1,3]thiazolo[5,4-b]pyridin-7-yl)amino]ethyl]isoquinolin-1-one;8-(2-methoxypyrimidin-5-yl)-3-[(1S)-1-[(2-methyl-[1,3]thiazolo[5,4-b]pyridin-7-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-(1-methylpyrazol-4-yl)-3-[(1S)-1-[(2-methyl-[1,3]thiazolo[5,4-b]pyridin-7-yl)amino]ethyl]-2-phenylisoquinolin-1-one;2-phenyl-8-pyridazin-4-yl-3-[(2R)-1-([1,3]thiazolo[4,5-c]pyridin-4-yl)propan-2-yl]isoquinolin-1-one?
The IUPAC name of 8-chloro-2-(3-fluorophenyl)-3-[(1S)-1-[(2-methyl-[1,3]thiazolo[5,4-b]pyridin-7-yl)amino]ethyl]isoquinolin-1-one;8-(2-methoxypyrimidin-5-yl)-3-[(1S)-1-[(2-methyl-[1,3]thiazolo[5,4-b]pyridin-7-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-(1-methylpyrazol-4-yl)-3-[(1S)-1-[(2-methyl-[1,3]thiazolo[5,4-b]pyridin-7-yl)amino]ethyl]-2-phenylisoquinolin-1-one;2-phenyl-8-pyridazin-4-yl-3-[(2R)-1-([1,3]thiazolo[4,5-c]pyridin-4-yl)propan-2-yl]isoquinolin-1-one (CID 159711202) is 8-chloro-2-(3-fluorophenyl)-3-[(1S)-1-[(2-methyl-[1,3]thiazolo[5,4-b]pyridin-7-yl)amino]ethyl]isoquinolin-1-one;8-(2-methoxypyrimidin-5-yl)-3-[(1S)-1-[(2-methyl-[1,3]thiazolo[5,4-b]pyridin-7-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-(1-methylpyrazol-4-yl)-3-[(1S)-1-[(2-methyl-[1,3]thiazolo[5,4-b]pyridin-7-yl)amino]ethyl]-2-phenylisoquinolin-1-one;2-phenyl-8-pyridazin-4-yl-3-[(2R)-1-([1,3]thiazolo[4,5-c]pyridin-4-yl)propan-2-yl]isoquinolin-1-one.
What is the SMILES notation for 8-chloro-2-(3-fluorophenyl)-3-[(1S)-1-[(2-methyl-[1,3]thiazolo[5,4-b]pyridin-7-yl)amino]ethyl]isoquinolin-1-one;8-(2-methoxypyrimidin-5-yl)-3-[(1S)-1-[(2-methyl-[1,3]thiazolo[5,4-b]pyridin-7-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-(1-methylpyrazol-4-yl)-3-[(1S)-1-[(2-methyl-[1,3]thiazolo[5,4-b]pyridin-7-yl)amino]ethyl]-2-phenylisoquinolin-1-one;2-phenyl-8-pyridazin-4-yl-3-[(2R)-1-([1,3]thiazolo[4,5-c]pyridin-4-yl)propan-2-yl]isoquinolin-1-one?
The canonical SMILES for 8-chloro-2-(3-fluorophenyl)-3-[(1S)-1-[(2-methyl-[1,3]thiazolo[5,4-b]pyridin-7-yl)amino]ethyl]isoquinolin-1-one;8-(2-methoxypyrimidin-5-yl)-3-[(1S)-1-[(2-methyl-[1,3]thiazolo[5,4-b]pyridin-7-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-(1-methylpyrazol-4-yl)-3-[(1S)-1-[(2-methyl-[1,3]thiazolo[5,4-b]pyridin-7-yl)amino]ethyl]-2-phenylisoquinolin-1-one;2-phenyl-8-pyridazin-4-yl-3-[(2R)-1-([1,3]thiazolo[4,5-c]pyridin-4-yl)propan-2-yl]isoquinolin-1-one is COc1ncc(-c2cccc3cc([C@H](C)Nc4ccnc5sc(C)nc45)n(-c4ccccc4)c(=O)c23)cn1.C[C@H](Cc1nccc2scnc12)c1cc2cccc(-c3ccnnc3)c2c(=O)n1-c1ccccc1.Cc1nc2c(N[C@@H](C)c3cc4cccc(-c5cnn(C)c5)c4c(=O)n3-c3ccccc3)ccnc2s1.Cc1nc2c(N[C@@H](C)c3cc4cccc(Cl)c4c(=O)n3-c3cccc(F)c3)ccnc2s1.
What is the InChIKey of 8-chloro-2-(3-fluorophenyl)-3-[(1S)-1-[(2-methyl-[1,3]thiazolo[5,4-b]pyridin-7-yl)amino]ethyl]isoquinolin-1-one;8-(2-methoxypyrimidin-5-yl)-3-[(1S)-1-[(2-methyl-[1,3]thiazolo[5,4-b]pyridin-7-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-(1-methylpyrazol-4-yl)-3-[(1S)-1-[(2-methyl-[1,3]thiazolo[5,4-b]pyridin-7-yl)amino]ethyl]-2-phenylisoquinolin-1-one;2-phenyl-8-pyridazin-4-yl-3-[(2R)-1-([1,3]thiazolo[4,5-c]pyridin-4-yl)propan-2-yl]isoquinolin-1-one?
The InChIKey is MYVZZKYMQZLBOA-VSPQUSHOSA-N. The full InChI is InChI=1S/C29H24N6O2S.C28H24N6OS.C28H21N5OS.C24H18ClFN4OS/c1-17(33-23-12-13-30-27-26(23)34-18(2)38-27)24-14-19-8-7-11-22(20-15-31-29(37-3)32-16-20)25(19)28(36)35(24)21-9-5-4-6-10-21;1-17(31-23-12-13-29-27-26(23)32-18(2)36-27)24-14-19-8-7-11-22(20-15-30-33(3)16-20)25(19)28(35)34(24)21-9-5-4-6-10-21;1-18(14-23-27-25(11-12-29-23)35-17-30-27)24-15-19-6-5-9-22(20-10-13-31-32-16-20)26(19)28(34)33(24)21-7-3-2-4-8-21;1-13(28-19-9-10-27-23-22(19)29-14(2)32-23)20-11-15-5-3-8-18(25)21(15)24(31)30(20)17-7-4-6-16(26)12-17/h4-17H,1-3H3,(H,30,33);4-17H,1-3H3,(H,29,31);2-13,15-18H,14H2,1H3;3-13H,1-2H3,(H,27,28)/t2*17-;18-;13-/m0010/s1.
What are the key properties of 8-chloro-2-(3-fluorophenyl)-3-[(1S)-1-[(2-methyl-[1,3]thiazolo[5,4-b]pyridin-7-yl)amino]ethyl]isoquinolin-1-one;8-(2-methoxypyrimidin-5-yl)-3-[(1S)-1-[(2-methyl-[1,3]thiazolo[5,4-b]pyridin-7-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-(1-methylpyrazol-4-yl)-3-[(1S)-1-[(2-methyl-[1,3]thiazolo[5,4-b]pyridin-7-yl)amino]ethyl]-2-phenylisoquinolin-1-one;2-phenyl-8-pyridazin-4-yl-3-[(2R)-1-([1,3]thiazolo[4,5-c]pyridin-4-yl)propan-2-yl]isoquinolin-1-one?
8-chloro-2-(3-fluorophenyl)-3-[(1S)-1-[(2-methyl-[1,3]thiazolo[5,4-b]pyridin-7-yl)amino]ethyl]isoquinolin-1-one;8-(2-methoxypyrimidin-5-yl)-3-[(1S)-1-[(2-methyl-[1,3]thiazolo[5,4-b]pyridin-7-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-(1-methylpyrazol-4-yl)-3-[(1S)-1-[(2-methyl-[1,3]thiazolo[5,4-b]pyridin-7-yl)amino]ethyl]-2-phenylisoquinolin-1-one;2-phenyl-8-pyridazin-4-yl-3-[(2R)-1-([1,3]thiazolo[4,5-c]pyridin-4-yl)propan-2-yl]isoquinolin-1-one has a molecular weight of 1953.76 g/mol, XLogP of 23.89, 20 rotatable bonds, 3 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-2-(3-fluorophenyl)-3-[(1S)-1-[(2-methyl-[1,3]thiazolo[5,4-b]pyridin-7-yl)amino]ethyl]isoquinolin-1-one;8-(2-methoxypyrimidin-5-yl)-3-[(1S)-1-[(2-methyl-[1,3]thiazolo[5,4-b]pyridin-7-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-(1-methylpyrazol-4-yl)-3-[(1S)-1-[(2-methyl-[1,3]thiazolo[5,4-b]pyridin-7-yl)amino]ethyl]-2-phenylisoquinolin-1-one;2-phenyl-8-pyridazin-4-yl-3-[(2R)-1-([1,3]thiazolo[4,5-c]pyridin-4-yl)propan-2-yl]isoquinolin-1-one is sourced from PubChem (CID 159711202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).