3-[(2R)-1-(2-amino-5-iodopyrimidin-4-yl)propan-2-yl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;3-[(2R)-1-(6-amino-5-isocyanopyrimidin-4-yl)propan-2-yl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;2-amino-4-[(2R)-2-[8-(1-methylpyrazol-4-yl)-1-oxo-2-phenylisoquinolin-3-yl]propyl]pyrimidine-5-carbonitrile;3-[(2R)-1-[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]propan-2-yl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)isoquinolin-1-one;3-[(2R)-1-[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]propan-2-yl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one

C131H115F6IN32O5 — CID 158394530

IUPAC3-[(2R)-1-(2-amino-5-iodopyrimidin-4-yl)propan-2-yl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;3-[(2R)-1-(6-amino-5-isocyanopyrimidin-4-yl)propan-2-yl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;2-amino-4-[(2R)-2-[8-(1-methylpyrazol-4-yl)-1-oxo-2-phenylisoquinolin-3-yl]propyl]pyrimidine-5-carbonitrile;3-[(2R)-1-[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]propan-2-yl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)isoquinolin-1-one;3-[(2R)-1-[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]propan-2-yl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one
SMILESC[C@H](Cc1nc(N)ncc1C#N)c1cc2cccc(-c3cnn(C)c3)c2c(=O)n1-c1ccccc1.C[C@H](Cc1nc(N)ncc1C(F)(F)F)c1cc2cccc(-c3cnn(C)c3)c2c(=O)n1-c1ccccc1.C[C@H](Cc1nc(N)ncc1C(F)(F)F)c1cc2cccc(-c3cnn(C)c3)c2c(=O)n1C1CC1.C[C@H](Cc1nc(N)ncc1I)c1cc2cccc(-c3cnn(C)c3)c2c(=O)n1-c1ccccc1.[C-]#[N+]c1c(N)ncnc1C[C@@H](C)c1cc2cccc(-c3cnn(C)c3)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C27H23F3N6O.2C27H23N7O.C26H23IN6O.C24H23F3N6O/c1-16(11-22-21(27(28,29)30)14-32-26(31)34-22)23-12-17-7-6-10-20(18-13-33-35(2)15-18)24(17)25(37)36(23)19-8-4-3-5-9-19;1-17(12-22-25(29-2)26(28)31-16-30-22)23-13-18-8-7-11-21(19-14-32-33(3)15-19)24(18)27(35)34(23)20-9-5-4-6-10-20;1-17(11-23-19(13-28)14-30-27(29)32-23)24-12-18-7-6-10-22(20-15-31-33(2)16-20)25(18)26(35)34(24)21-8-4-3-5-9-21;1-16(11-22-21(27)14-29-26(28)31-22)23-12-17-7-6-10-20(18-13-30-32(2)15-18)24(17)25(34)33(23)19-8-4-3-5-9-19;1-13(8-19-18(24(25,26)27)11-29-23(28)31-19)20-9-14-4-3-5-17(15-10-30-32(2)12-15)21(14)22(34)33(20)16-6-7-16/h3-10,12-16H,11H2,1-2H3,(H2,31,32,34);4-11,13-17H,12H2,1,3H3,(H2,28,30,31);3-10,12,14-17H,11H2,1-2H3,(H2,29,30,32);3-10,12-16H,11H2,1-2H3,(H2,28,29,31);3-5,9-13,16H,6-8H2,1-2H3,(H2,28,29,31)/t16-;2*17-;16-;13-/m11111/s1
InChIKeyGXJNTXZIHVQBOQ-AOOJFUEMSA-N
MW2458.47 g/mol
LogP22.96
Rot. Bonds25

About 3-[(2R)-1-(2-amino-5-iodopyrimidin-4-yl)propan-2-yl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;3-[(2R)-1-(6-amino-5-isocyanopyrimidin-4-yl)propan-2-yl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;2-amino-4-[(2R)-2-[8-(1-methylpyrazol-4-yl)-1-oxo-2-phenylisoquinolin-3-yl]propyl]pyrimidine-5-carbonitrile;3-[(2R)-1-[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]propan-2-yl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)isoquinolin-1-one;3-[(2R)-1-[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]propan-2-yl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one

3-[(2R)-1-(2-amino-5-iodopyrimidin-4-yl)propan-2-yl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;3-[(2R)-1-(6-amino-5-isocyanopyrimidin-4-yl)propan-2-yl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;2-amino-4-[(2R)-2-[8-(1-methylpyrazol-4-yl)-1-oxo-2-phenylisoquinolin-3-yl]propyl]pyrimidine-5-carbonitrile;3-[(2R)-1-[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]propan-2-yl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)isoquinolin-1-one;3-[(2R)-1-[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]propan-2-yl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one (PubChem CID 158394530) has the molecular formula C131H115F6IN32O5 and a molecular weight of 2458.47 g/mol. Its IUPAC name is 3-[(2R)-1-(2-amino-5-iodopyrimidin-4-yl)propan-2-yl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;3-[(2R)-1-(6-amino-5-isocyanopyrimidin-4-yl)propan-2-yl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;2-amino-4-[(2R)-2-[8-(1-methylpyrazol-4-yl)-1-oxo-2-phenylisoquinolin-3-yl]propyl]pyrimidine-5-carbonitrile;3-[(2R)-1-[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]propan-2-yl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)isoquinolin-1-one;3-[(2R)-1-[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]propan-2-yl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one.

Molecular Properties

Compound Name3-[(2R)-1-(2-amino-5-iodopyrimidin-4-yl)propan-2-yl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;3-[(2R)-1-(6-amino-5-isocyanopyrimidin-4-yl)propan-2-yl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;2-amino-4-[(2R)-2-[8-(1-methylpyrazol-4-yl)-1-oxo-2-phenylisoquinolin-3-yl]propyl]pyrimidine-5-carbonitrile;3-[(2R)-1-[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]propan-2-yl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)isoquinolin-1-one;3-[(2R)-1-[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]propan-2-yl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one
PubChem CID158394530
Molecular FormulaC131H115F6IN32O5
Molecular Weight2458.47 g/mol
Exact Mass2456.87
IUPAC Name3-[(2R)-1-(2-amino-5-iodopyrimidin-4-yl)propan-2-yl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;3-[(2R)-1-(6-amino-5-isocyanopyrimidin-4-yl)propan-2-yl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;2-amino-4-[(2R)-2-[8-(1-methylpyrazol-4-yl)-1-oxo-2-phenylisoquinolin-3-yl]propyl]pyrimidine-5-carbonitrile;3-[(2R)-1-[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]propan-2-yl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)isoquinolin-1-one;3-[(2R)-1-[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]propan-2-yl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one
SMILESC[C@H](Cc1nc(N)ncc1C#N)c1cc2cccc(-c3cnn(C)c3)c2c(=O)n1-c1ccccc1.C[C@H](Cc1nc(N)ncc1C(F)(F)F)c1cc2cccc(-c3cnn(C)c3)c2c(=O)n1-c1ccccc1.C[C@H](Cc1nc(N)ncc1C(F)(F)F)c1cc2cccc(-c3cnn(C)c3)c2c(=O)n1C1CC1.C[C@H](Cc1nc(N)ncc1I)c1cc2cccc(-c3cnn(C)c3)c2c(=O)n1-c1ccccc1.[C-]#[N+]c1c(N)ncnc1C[C@@H](C)c1cc2cccc(-c3cnn(C)c3)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C27H23F3N6O.2C27H23N7O.C26H23IN6O.C24H23F3N6O/c1-16(11-22-21(27(28,29)30)14-32-26(31)34-22)23-12-17-7-6-10-20(18-13-33-35(2)15-18)24(17)25(37)36(23)19-8-4-3-5-9-19;1-17(12-22-25(29-2)26(28)31-16-30-22)23-13-18-8-7-11-21(19-14-32-33(3)15-19)24(18)27(35)34(23)20-9-5-4-6-10-20;1-17(11-23-19(13-28)14-30-27(29)32-23)24-12-18-7-6-10-22(20-15-31-33(2)16-20)25(18)26(35)34(24)21-8-4-3-5-9-21;1-16(11-22-21(27)14-29-26(28)31-22)23-12-17-7-6-10-20(18-13-30-32(2)15-18)24(17)25(34)33(23)19-8-4-3-5-9-19;1-13(8-19-18(24(25,26)27)11-29-23(28)31-19)20-9-14-4-3-5-17(15-10-30-32(2)12-15)21(14)22(34)33(20)16-6-7-16/h3-10,12-16H,11H2,1-2H3,(H2,31,32,34);4-11,13-17H,12H2,1,3H3,(H2,28,30,31);3-10,12,14-17H,11H2,1-2H3,(H2,29,30,32);3-10,12-16H,11H2,1-2H3,(H2,28,29,31);3-5,9-13,16H,6-8H2,1-2H3,(H2,28,29,31)/t16-;2*17-;16-;13-/m11111/s1
InChIKeyGXJNTXZIHVQBOQ-AOOJFUEMSA-N
XLogP22.96
TPSA486.25 Ų
H-Bond Donors5
H-Bond Acceptors36
Rotatable Bonds25
Heavy Atoms175
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002458.47
LogP ≤ 522.96
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 3-[(2R)-1-(2-amino-5-iodopyrimidin-4-yl)propan-2-yl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;3-[(2R)-1-(6-amino-5-isocyanopyrimidin-4-yl)propan-2-yl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;2-amino-4-[(2R)-2-[8-(1-methylpyrazol-4-yl)-1-oxo-2-phenylisoquinolin-3-yl]propyl]pyrimidine-5-carbonitrile;3-[(2R)-1-[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]propan-2-yl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)isoquinolin-1-one;3-[(2R)-1-[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]propan-2-yl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one with MolForge

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Launch Full Analysis

Related Compounds

5-[1-(3,3-difluoro-2,2-dimethylpropyl)pyrazol-4-yl]-6-[7-[3-[4-[2-[2-[2-[4-[5-fluoro-4-(2-imidazo[1,2-a]pyridin-7-yl-6-methylpyridin-3-yl)pyrazol-1-yl]-2-methylbutyl]cyclopropyl]-3-oxo-1H-isoindol-5-yl]-6-methylpyridin-3-yl]pyrazol-1-yl]-2-methylpropyl]-2-methyl-3-oxo-1H-isoindol-5-yl]pyridine-2-carbonitrile
CID 137390007
N-benzyl-6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridine-3-carboxamide;N-cyclohexyl-6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridine-3-carboxamide;N-(3,3-diphenylpropyl)-6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridine-3-carboxamide;N-hexyl-6-[3-pyridin-3-yl-5-(trifluoromethyl)pyrazol-1-yl]pyridine-3-carboxamide;N-(2-phenylethyl)-4-[5-pyridin-3-yl-3-(trifluoromethyl)pyrazol-1-yl]benzamide;N-(3-phenylpropyl)-4-[5-pyridin-3-yl-3-(trifluoromethyl)pyrazol-1-yl]benzamide
CID 157141744
N,N-dimethyl-4-[[8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzamide;N-[(1-methylpiperidin-4-yl)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 157192480
5-[3-(4-cyano-2-pyridinyl)imidazo[1,5-a]pyridin-8-yl]-N-(4-methylphenyl)-2-(trifluoromethyl)benzamide;5-[3-(1-methylimidazol-4-yl)imidazo[1,5-a]pyridin-8-yl]-N-(4-methylphenyl)-2-(trifluoromethyl)benzamide;2-methyl-5-[3-(1-methylimidazol-4-yl)imidazo[1,5-a]pyridin-8-yl]-N-(4-methylphenyl)benzamide;N-(4-methylphenyl)-5-[3-(3-methyltriazol-4-yl)imidazo[1,5-a]pyridin-8-yl]-2-(trifluoromethyl)benzamide
CID 157212945
(3-Fluoro-2-iodophenyl)-[2-[[5-(trifluoromethyl)pyrimidin-2-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;(3-fluoro-2-pyrimidin-2-ylphenyl)-[2-[(5-methylpyrazin-2-yl)methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;(3-fluoro-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
CID 157254341
(3-Fluoro-4-methyl-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)pyrazin-2-yl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;(3-fluoro-4-methyl-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;(3-fluoro-5-methyl-2-pyrimidin-2-ylphenyl)-[2-[[5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
CID 157287011
CID 157297860
CID 157297860
N-[5-[5-cyano-6-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]-6-methyl-3-pyridinyl]-2-(2-cyanopropan-2-yl)pyridine-4-carboxamide;N-[5-[5-cyano-6-(1,3-dimethylpyrazol-4-yl)-3-pyridinyl]-6-methyl-3-pyridinyl]-2-(trifluoromethyl)pyridine-4-carboxamide;N-[5-[5-cyano-6-(1-methyl-6-oxo-3-pyridinyl)-3-pyridinyl]-6-methyl-3-pyridinyl]-2-(2-cyanopropan-2-yl)pyridine-4-carboxamide;N-[3-[5-cyano-6-(1-methylpyrazol-4-yl)-3-pyridinyl]-4-methylphenyl]-2-(1,1-difluoroethyl)pyridine-4-carboxamide;N-[3-[5-cyano-6-(4-oxo-1-pyridinyl)-3-pyridinyl]-4-methylphenyl]-2-(trifluoromethyl)pyridine-4-carboxamide;N-[5-[5-cyano-6-(1,3,5-trimethylpyrazol-4-yl)-3-pyridinyl]-6-methyl-3-pyridinyl]-2-(trifluoromethyl)pyridine-4-carboxamide
CID 157356552
(4,5-Dimethyl-3-pyrimidin-2-yl-2-pyridinyl)-[2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;(3-fluoro-6-methyl-2-pyrimidin-2-ylphenyl)-[2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone;[3-fluoro-4-methyl-2-(triazol-2-yl)phenyl]-[2-[[3-fluoro-5-(trifluoromethyl)-2-pyridinyl]methyl]-7-azabicyclo[2.2.1]heptan-7-yl]methanone
CID 157367142
2-methyl-N-(4-methylphenyl)-5-[3-(1H-pyrazol-5-yl)imidazo[1,5-a]pyridin-8-yl]benzamide;bis(N-(4-methylphenyl)-5-(3-pyridin-2-ylimidazo[1,5-a]pyridin-8-yl)-2-(trifluoromethyl)benzamide);N-(4-methylphenyl)-5-(3-pyrimidin-4-ylimidazo[1,5-a]pyridin-8-yl)-2-(trifluoromethyl)benzamide
CID 157377466
3-[(2R)-1-(6-chloro-3-iodo-2-pyridinyl)propan-2-yl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)isoquinolin-1-one;3-[(1S)-1-[(5-chloro-2-methylpyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;4-[(2R)-2-[2-cyclopropyl-8-(1-methylpyrazol-4-yl)-1-oxoisoquinolin-3-yl]propyl]-2-methylpyrimidine-5-carbonitrile;2-methyl-4-[(2R)-2-[8-(1-methylpyrazol-4-yl)-1-oxo-2-phenylisoquinolin-3-yl]propyl]pyrimidine-5-carboxamide;8-(1-methylpyrazol-4-yl)-3-[(2R)-1-[6-methyl-5-(trifluoromethyl)pyrimidin-4-yl]propan-2-yl]-2-phenylisoquinolin-1-one
CID 157497577
8-tert-butyl-3-[3-(difluoromethyl)-1-methylpyrazol-4-yl]isoquinoline;8-tert-butyl-3-[5-(difluoromethyl)-1-methylpyrazol-4-yl]isoquinoline;8-tert-butyl-3-(3,3-difluoropyrrolidin-1-yl)isoquinoline;8-tert-butyl-3-[(3R,4S)-3,4-difluoropyrrolidin-1-yl]isoquinoline;5-tert-butyl-2,4-dihydro-1H-isoquinolin-3-one;8-tert-butyl-3-(2,5-dihydropyrrol-1-yl)isoquinoline;8-tert-butyl-3-(2,2-dimethylpyrrolidin-1-yl)isoquinoline;8-tert-butyl-3-(3,3-dimethylpyrrolidin-1-yl)isoquinoline;5-tert-butyl-2-[6-(methylamino)-3-pyridinyl]-1,4-dihydroisoquinolin-3-one
CID 157537924

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-1-(2-amino-5-iodopyrimidin-4-yl)propan-2-yl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;3-[(2R)-1-(6-amino-5-isocyanopyrimidin-4-yl)propan-2-yl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;2-amino-4-[(2R)-2-[8-(1-methylpyrazol-4-yl)-1-oxo-2-phenylisoquinolin-3-yl]propyl]pyrimidine-5-carbonitrile;3-[(2R)-1-[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]propan-2-yl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)isoquinolin-1-one;3-[(2R)-1-[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]propan-2-yl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one?
The IUPAC name of 3-[(2R)-1-(2-amino-5-iodopyrimidin-4-yl)propan-2-yl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;3-[(2R)-1-(6-amino-5-isocyanopyrimidin-4-yl)propan-2-yl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;2-amino-4-[(2R)-2-[8-(1-methylpyrazol-4-yl)-1-oxo-2-phenylisoquinolin-3-yl]propyl]pyrimidine-5-carbonitrile;3-[(2R)-1-[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]propan-2-yl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)isoquinolin-1-one;3-[(2R)-1-[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]propan-2-yl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one (CID 158394530) is 3-[(2R)-1-(2-amino-5-iodopyrimidin-4-yl)propan-2-yl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;3-[(2R)-1-(6-amino-5-isocyanopyrimidin-4-yl)propan-2-yl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;2-amino-4-[(2R)-2-[8-(1-methylpyrazol-4-yl)-1-oxo-2-phenylisoquinolin-3-yl]propyl]pyrimidine-5-carbonitrile;3-[(2R)-1-[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]propan-2-yl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)isoquinolin-1-one;3-[(2R)-1-[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]propan-2-yl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one.
What is the SMILES notation for 3-[(2R)-1-(2-amino-5-iodopyrimidin-4-yl)propan-2-yl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;3-[(2R)-1-(6-amino-5-isocyanopyrimidin-4-yl)propan-2-yl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;2-amino-4-[(2R)-2-[8-(1-methylpyrazol-4-yl)-1-oxo-2-phenylisoquinolin-3-yl]propyl]pyrimidine-5-carbonitrile;3-[(2R)-1-[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]propan-2-yl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)isoquinolin-1-one;3-[(2R)-1-[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]propan-2-yl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one?
The canonical SMILES for 3-[(2R)-1-(2-amino-5-iodopyrimidin-4-yl)propan-2-yl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;3-[(2R)-1-(6-amino-5-isocyanopyrimidin-4-yl)propan-2-yl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;2-amino-4-[(2R)-2-[8-(1-methylpyrazol-4-yl)-1-oxo-2-phenylisoquinolin-3-yl]propyl]pyrimidine-5-carbonitrile;3-[(2R)-1-[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]propan-2-yl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)isoquinolin-1-one;3-[(2R)-1-[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]propan-2-yl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one is C[C@H](Cc1nc(N)ncc1C#N)c1cc2cccc(-c3cnn(C)c3)c2c(=O)n1-c1ccccc1.C[C@H](Cc1nc(N)ncc1C(F)(F)F)c1cc2cccc(-c3cnn(C)c3)c2c(=O)n1-c1ccccc1.C[C@H](Cc1nc(N)ncc1C(F)(F)F)c1cc2cccc(-c3cnn(C)c3)c2c(=O)n1C1CC1.C[C@H](Cc1nc(N)ncc1I)c1cc2cccc(-c3cnn(C)c3)c2c(=O)n1-c1ccccc1.[C-]#[N+]c1c(N)ncnc1C[C@@H](C)c1cc2cccc(-c3cnn(C)c3)c2c(=O)n1-c1ccccc1.
What is the InChIKey of 3-[(2R)-1-(2-amino-5-iodopyrimidin-4-yl)propan-2-yl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;3-[(2R)-1-(6-amino-5-isocyanopyrimidin-4-yl)propan-2-yl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;2-amino-4-[(2R)-2-[8-(1-methylpyrazol-4-yl)-1-oxo-2-phenylisoquinolin-3-yl]propyl]pyrimidine-5-carbonitrile;3-[(2R)-1-[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]propan-2-yl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)isoquinolin-1-one;3-[(2R)-1-[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]propan-2-yl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one?
The InChIKey is GXJNTXZIHVQBOQ-AOOJFUEMSA-N. The full InChI is InChI=1S/C27H23F3N6O.2C27H23N7O.C26H23IN6O.C24H23F3N6O/c1-16(11-22-21(27(28,29)30)14-32-26(31)34-22)23-12-17-7-6-10-20(18-13-33-35(2)15-18)24(17)25(37)36(23)19-8-4-3-5-9-19;1-17(12-22-25(29-2)26(28)31-16-30-22)23-13-18-8-7-11-21(19-14-32-33(3)15-19)24(18)27(35)34(23)20-9-5-4-6-10-20;1-17(11-23-19(13-28)14-30-27(29)32-23)24-12-18-7-6-10-22(20-15-31-33(2)16-20)25(18)26(35)34(24)21-8-4-3-5-9-21;1-16(11-22-21(27)14-29-26(28)31-22)23-12-17-7-6-10-20(18-13-30-32(2)15-18)24(17)25(34)33(23)19-8-4-3-5-9-19;1-13(8-19-18(24(25,26)27)11-29-23(28)31-19)20-9-14-4-3-5-17(15-10-30-32(2)12-15)21(14)22(34)33(20)16-6-7-16/h3-10,12-16H,11H2,1-2H3,(H2,31,32,34);4-11,13-17H,12H2,1,3H3,(H2,28,30,31);3-10,12,14-17H,11H2,1-2H3,(H2,29,30,32);3-10,12-16H,11H2,1-2H3,(H2,28,29,31);3-5,9-13,16H,6-8H2,1-2H3,(H2,28,29,31)/t16-;2*17-;16-;13-/m11111/s1.
What are the key properties of 3-[(2R)-1-(2-amino-5-iodopyrimidin-4-yl)propan-2-yl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;3-[(2R)-1-(6-amino-5-isocyanopyrimidin-4-yl)propan-2-yl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;2-amino-4-[(2R)-2-[8-(1-methylpyrazol-4-yl)-1-oxo-2-phenylisoquinolin-3-yl]propyl]pyrimidine-5-carbonitrile;3-[(2R)-1-[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]propan-2-yl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)isoquinolin-1-one;3-[(2R)-1-[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]propan-2-yl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one?
3-[(2R)-1-(2-amino-5-iodopyrimidin-4-yl)propan-2-yl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;3-[(2R)-1-(6-amino-5-isocyanopyrimidin-4-yl)propan-2-yl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;2-amino-4-[(2R)-2-[8-(1-methylpyrazol-4-yl)-1-oxo-2-phenylisoquinolin-3-yl]propyl]pyrimidine-5-carbonitrile;3-[(2R)-1-[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]propan-2-yl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)isoquinolin-1-one;3-[(2R)-1-[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]propan-2-yl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one has a molecular weight of 2458.47 g/mol, XLogP of 22.96, 25 rotatable bonds, 5 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-1-(2-amino-5-iodopyrimidin-4-yl)propan-2-yl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;3-[(2R)-1-(6-amino-5-isocyanopyrimidin-4-yl)propan-2-yl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;2-amino-4-[(2R)-2-[8-(1-methylpyrazol-4-yl)-1-oxo-2-phenylisoquinolin-3-yl]propyl]pyrimidine-5-carbonitrile;3-[(2R)-1-[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]propan-2-yl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)isoquinolin-1-one;3-[(2R)-1-[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]propan-2-yl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one is sourced from PubChem (CID 158394530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).