2-amino-4-[[(1S)-1-(8-chloro-2-cyclopropyl-1-oxoisoquinolin-3-yl)ethyl]amino]-N-methylpyrimidine-5-carboxamide;2-amino-4-[[(1S)-1-(8-chloro-2-cyclopropyl-1-oxoisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carboxamide;3-[(1S)-1-[(2-amino-5-chloropyrimidin-4-yl)amino]ethyl]-8-chloro-2-cyclopropylisoquinolin-1-one;3-[(1S)-1-[(6-amino-2-chloropyrimidin-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;3-[(1S)-1-[[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-8-chloro-2-cyclopropylisoquinolin-1-one

C113H108Cl8F6N32O8 — CID 158808617

IUPAC2-amino-4-[[(1S)-1-(8-chloro-2-cyclopropyl-1-oxoisoquinolin-3-yl)ethyl]amino]-N-methylpyrimidine-5-carboxamide;2-amino-4-[[(1S)-1-(8-chloro-2-cyclopropyl-1-oxoisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carboxamide;3-[(1S)-1-[(2-amino-5-chloropyrimidin-4-yl)amino]ethyl]-8-chloro-2-cyclopropylisoquinolin-1-one;3-[(1S)-1-[(6-amino-2-chloropyrimidin-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;3-[(1S)-1-[[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-8-chloro-2-cyclopropylisoquinolin-1-one
SMILESCNC(=O)c1cnc(N)nc1N[C@@H](C)c1cc2cccc(Cl)c2c(=O)n1C1CC1.C[C@H](Nc1cc(N)nc(Cl)n1)c1cc2cccc(Cl)c2c(=O)n1C1CC1.C[C@H](Nc1nc(N)ncc1C(F)(F)F)c1cc2cccc(Cl)c2c(=O)n1C1CC1.C[C@H](Nc1nc(N)ncc1C(N)=O)c1cc2cccc(Cl)c2c(=O)n1C1CC1.C[C@H](Nc1nc(N)ncc1Cl)c1cc2cccc(Cl)c2c(=O)n1C1CC1.C[C@H](Nc1ncc(C(F)(F)F)c(N)n1)c1cc2cccc(Cl)c2c(=O)n1C1CC1
InChIInChI=1S/C20H21ClN6O2.2C19H17ClF3N5O.C19H19ClN6O2.2C18H17Cl2N5O/c1-10(25-17-13(18(28)23-2)9-24-20(22)26-17)15-8-11-4-3-5-14(21)16(11)19(29)27(15)12-6-7-12;1-9(26-16-12(19(21,22)23)8-25-18(24)27-16)14-7-10-3-2-4-13(20)15(10)17(29)28(14)11-5-6-11;1-9(26-18-25-8-12(16(24)27-18)19(21,22)23)14-7-10-3-2-4-13(20)15(10)17(29)28(14)11-5-6-11;1-9(24-17-12(16(21)27)8-23-19(22)25-17)14-7-10-3-2-4-13(20)15(10)18(28)26(14)11-5-6-11;1-9(23-16-13(20)8-22-18(21)24-16)14-7-10-3-2-4-12(19)15(10)17(26)25(14)11-5-6-11;1-9(22-15-8-14(21)23-18(20)24-15)13-7-10-3-2-4-12(19)16(10)17(26)25(13)11-5-6-11/h3-5,8-10,12H,6-7H2,1-2H3,(H,23,28)(H3,22,24,25,26);2*2-4,7-9,11H,5-6H2,1H3,(H3,24,25,26,27);2-4,7-9,11H,5-6H2,1H3,(H2,21,27)(H3,22,23,24,25);2*2-4,7-9,11H,5-6H2,1H3,(H3,21,22,23,24)/t10-;5*9-/m000000/s1
InChIKeyIUJWWECBOKUVLS-DGNJPTQZSA-N
MW2439.93 g/mol
LogP23.01
Rot. Bonds26

About 2-amino-4-[[(1S)-1-(8-chloro-2-cyclopropyl-1-oxoisoquinolin-3-yl)ethyl]amino]-N-methylpyrimidine-5-carboxamide;2-amino-4-[[(1S)-1-(8-chloro-2-cyclopropyl-1-oxoisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carboxamide;3-[(1S)-1-[(2-amino-5-chloropyrimidin-4-yl)amino]ethyl]-8-chloro-2-cyclopropylisoquinolin-1-one;3-[(1S)-1-[(6-amino-2-chloropyrimidin-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;3-[(1S)-1-[[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-8-chloro-2-cyclopropylisoquinolin-1-one

2-amino-4-[[(1S)-1-(8-chloro-2-cyclopropyl-1-oxoisoquinolin-3-yl)ethyl]amino]-N-methylpyrimidine-5-carboxamide;2-amino-4-[[(1S)-1-(8-chloro-2-cyclopropyl-1-oxoisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carboxamide;3-[(1S)-1-[(2-amino-5-chloropyrimidin-4-yl)amino]ethyl]-8-chloro-2-cyclopropylisoquinolin-1-one;3-[(1S)-1-[(6-amino-2-chloropyrimidin-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;3-[(1S)-1-[[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-8-chloro-2-cyclopropylisoquinolin-1-one (PubChem CID 158808617) has the molecular formula C113H108Cl8F6N32O8 and a molecular weight of 2439.93 g/mol. Its IUPAC name is 2-amino-4-[[(1S)-1-(8-chloro-2-cyclopropyl-1-oxoisoquinolin-3-yl)ethyl]amino]-N-methylpyrimidine-5-carboxamide;2-amino-4-[[(1S)-1-(8-chloro-2-cyclopropyl-1-oxoisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carboxamide;3-[(1S)-1-[(2-amino-5-chloropyrimidin-4-yl)amino]ethyl]-8-chloro-2-cyclopropylisoquinolin-1-one;3-[(1S)-1-[(6-amino-2-chloropyrimidin-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;3-[(1S)-1-[[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-8-chloro-2-cyclopropylisoquinolin-1-one.

Molecular Properties

Compound Name2-amino-4-[[(1S)-1-(8-chloro-2-cyclopropyl-1-oxoisoquinolin-3-yl)ethyl]amino]-N-methylpyrimidine-5-carboxamide;2-amino-4-[[(1S)-1-(8-chloro-2-cyclopropyl-1-oxoisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carboxamide;3-[(1S)-1-[(2-amino-5-chloropyrimidin-4-yl)amino]ethyl]-8-chloro-2-cyclopropylisoquinolin-1-one;3-[(1S)-1-[(6-amino-2-chloropyrimidin-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;3-[(1S)-1-[[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-8-chloro-2-cyclopropylisoquinolin-1-one
PubChem CID158808617
Molecular FormulaC113H108Cl8F6N32O8
Molecular Weight2439.93 g/mol
Exact Mass2434.64
IUPAC Name2-amino-4-[[(1S)-1-(8-chloro-2-cyclopropyl-1-oxoisoquinolin-3-yl)ethyl]amino]-N-methylpyrimidine-5-carboxamide;2-amino-4-[[(1S)-1-(8-chloro-2-cyclopropyl-1-oxoisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carboxamide;3-[(1S)-1-[(2-amino-5-chloropyrimidin-4-yl)amino]ethyl]-8-chloro-2-cyclopropylisoquinolin-1-one;3-[(1S)-1-[(6-amino-2-chloropyrimidin-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;3-[(1S)-1-[[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-8-chloro-2-cyclopropylisoquinolin-1-one
SMILESCNC(=O)c1cnc(N)nc1N[C@@H](C)c1cc2cccc(Cl)c2c(=O)n1C1CC1.C[C@H](Nc1cc(N)nc(Cl)n1)c1cc2cccc(Cl)c2c(=O)n1C1CC1.C[C@H](Nc1nc(N)ncc1C(F)(F)F)c1cc2cccc(Cl)c2c(=O)n1C1CC1.C[C@H](Nc1nc(N)ncc1C(N)=O)c1cc2cccc(Cl)c2c(=O)n1C1CC1.C[C@H](Nc1nc(N)ncc1Cl)c1cc2cccc(Cl)c2c(=O)n1C1CC1.C[C@H](Nc1ncc(C(F)(F)F)c(N)n1)c1cc2cccc(Cl)c2c(=O)n1C1CC1
InChIInChI=1S/C20H21ClN6O2.2C19H17ClF3N5O.C19H19ClN6O2.2C18H17Cl2N5O/c1-10(25-17-13(18(28)23-2)9-24-20(22)26-17)15-8-11-4-3-5-14(21)16(11)19(29)27(15)12-6-7-12;1-9(26-16-12(19(21,22)23)8-25-18(24)27-16)14-7-10-3-2-4-13(20)15(10)17(29)28(14)11-5-6-11;1-9(26-18-25-8-12(16(24)27-18)19(21,22)23)14-7-10-3-2-4-13(20)15(10)17(29)28(14)11-5-6-11;1-9(24-17-12(16(21)27)8-23-19(22)25-17)14-7-10-3-2-4-13(20)15(10)18(28)26(14)11-5-6-11;1-9(23-16-13(20)8-22-18(21)24-16)14-7-10-3-2-4-12(19)15(10)17(26)25(14)11-5-6-11;1-9(22-15-8-14(21)23-18(20)24-15)13-7-10-3-2-4-12(19)16(10)17(26)25(13)11-5-6-11/h3-5,8-10,12H,6-7H2,1-2H3,(H,23,28)(H3,22,24,25,26);2*2-4,7-9,11H,5-6H2,1H3,(H3,24,25,26,27);2-4,7-9,11H,5-6H2,1H3,(H2,21,27)(H3,22,23,24,25);2*2-4,7-9,11H,5-6H2,1H3,(H3,21,22,23,24)/t10-;5*9-/m000000/s1
InChIKeyIUJWWECBOKUVLS-DGNJPTQZSA-N
XLogP23.01
TPSA587.17 Ų
H-Bond Donors14
H-Bond Acceptors38
Rotatable Bonds26
Heavy Atoms167
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002439.93
LogP ≤ 523.01
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1038

Analyze 2-amino-4-[[(1S)-1-(8-chloro-2-cyclopropyl-1-oxoisoquinolin-3-yl)ethyl]amino]-N-methylpyrimidine-5-carboxamide;2-amino-4-[[(1S)-1-(8-chloro-2-cyclopropyl-1-oxoisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carboxamide;3-[(1S)-1-[(2-amino-5-chloropyrimidin-4-yl)amino]ethyl]-8-chloro-2-cyclopropylisoquinolin-1-one;3-[(1S)-1-[(6-amino-2-chloropyrimidin-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;3-[(1S)-1-[[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-8-chloro-2-cyclopropylisoquinolin-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-[[2-[2-[2-[[(5-Chloropyridin-2-yl)amino]methyl]-3-methylpiperidine-1-carbonyl]-4-fluorophenyl]pyrimidin-4-yl]methyl]-2-[[[5-(trifluoromethyl)pyrimidin-2-yl]amino]methyl]piperidin-1-yl]-(3-fluoro-2-pyrimidin-2-ylphenyl)methanone
CID 123893427
[4-[2-Amino-5-[2-[4-[4-[4-[2-amino-5-[2-[4-[4-[4-(2,2-difluoroethyl)piperazine-1-carbonyl]-3-fluorophenyl]-6-ethylpyrimidin-5-yl]ethynyl]-6-methyl-3-pyridinyl]piperidine-1-carbonyl]-3-chlorophenyl]-6-ethylpyrimidin-5-yl]ethynyl]-3-pyridinyl]piperidin-1-yl]-[4-[5-[2-(6-amino-2-methyl-3-pyridinyl)ethynyl]-6-ethylpyrimidin-4-yl]-2-fluorophenyl]methanone
CID 123896323
N-[1-(aminomethylideneamino)-1-(5-bromopyrimidin-2-yl)iminopropan-2-yl]-3-chloro-N-(cyclopropylmethyl)-5-(trifluoromethyl)benzamide;N-[1-(aminomethylideneamino)-1-[(5-chloro-2-pyridinyl)imino]propan-2-yl]-3-chloro-N-(cyclopropylmethyl)-5-(trifluoromethyl)benzamide;N-[1-(aminomethylideneamino)-1-(5-fluoropyrimidin-2-yl)iminopropan-2-yl]-3-chloro-N-(cyclopropylmethyl)-5-(trifluoromethyl)benzamide;N-[1-(aminomethylideneamino)-1-pyrimidin-2-yliminopropan-2-yl]-3-chloro-N-(2,2-difluoroethyl)-5-(trifluoromethyl)benzamide
CID 157050270
N-[4-chloro-3-(5-fluoro-2-pyridinyl)phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide;N-[4-chloro-3-(5-phenyl-2-pyridinyl)phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide;N-(4-chloro-3-pyridin-2-ylphenyl)-6-[(3S)-3-methylpiperazin-1-yl]pyridine-3-carboxamide;N-(4-chloro-3-pyridin-2-ylphenyl)-6-[(3R)-3-methylpiperazin-1-yl]pyridine-3-carboxamide
CID 157120967
N-[5-(2-chlorophenyl)-2-pyridinyl]pyridine-3-carboxamide;N-[5-(3-chlorophenyl)-2-pyridinyl]pyridine-3-carboxamide;N-[5-(4-chlorophenyl)-2-pyridinyl]pyridine-3-carboxamide;2-methyl-N-(5-phenyl-2-pyridinyl)pyrimidine-5-carboxamide;N-[5-[5-methyl-2-(trifluoromethyl)phenyl]-2-pyridinyl]pyridine-3-carboxamide;N-(5-phenyl-2-pyridinyl)pyridine-3-carboxamide
CID 157413403
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
6-amino-N-[2-(diethylamino)ethyl]pyridine-3-carboxamide;2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;bis(N-[2-(diethylamino)ethyl]-6-[[4-[2-(methylcarbamoyl)anilino]-5-(trifluoromethyl)-2-pyridinyl]amino]pyridine-3-carboxamide)
CID 157595965
2-amino-4-[[(1S)-1-(8-chloro-2-cyclopropyl-1-oxoisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile;2-amino-4-[[(1S)-1-(8-chloro-2-cyclopropyl-1-oxoisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carboxamide;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;8-chloro-2-cyclopropyl-3-[(1S)-1-[(2,6-diaminopyrimidin-4-yl)amino]ethyl]isoquinolin-1-one
CID 157700275
2-chloro-N-(4-chloro-3-pyridin-2-ylphenyl)-4-(4-ethylpiperazine-1-carbonyl)benzamide;2-chloro-N-(4-chloro-3-pyridin-2-ylphenyl)-4-(piperazine-1-carbonyl)benzamide;2-chloro-N-(4-chloro-3-pyridin-2-ylphenyl)-6-[2-(3H-pyrrol-4-yl)ethylamino]pyridine-3-carboxamide;2-chloro-1-N-(4-chloro-3-pyridin-2-ylphenyl)-4-N-(2,2,2-trifluoroethyl)benzene-1,4-dicarboxamide
CID 157743106
[(2S,3R)-3-[(5-chloro-2-pyridinyl)amino]-2-methylpiperidin-1-yl]-(2-fluoro-6-pyrimidin-2-ylphenyl)methanone;(2-fluoro-6-pyrimidin-2-ylphenyl)-[(2S,3R)-2-methyl-3-[[5-(trifluoromethyl)-2-pyridinyl]amino]piperidin-1-yl]methanone
CID 157858548
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-carboxamide;3-[(1S)-1-[(2-amino-5-chloropyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[(1S)-1-[[4-amino-5-(trifluoromethyl)-2-pyridinyl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one
CID 157952108
2-[[2-chloro-5-(trifluoromethyl)-4-pyridinyl]amino]-N-methylbenzamide;bis(N-methyl-2-[[2-(4-pyrimidin-5-ylanilino)-5-(trifluoromethyl)-4-pyridinyl]amino]benzamide);4-pyrimidin-5-ylaniline
CID 157978722

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[[(1S)-1-(8-chloro-2-cyclopropyl-1-oxoisoquinolin-3-yl)ethyl]amino]-N-methylpyrimidine-5-carboxamide;2-amino-4-[[(1S)-1-(8-chloro-2-cyclopropyl-1-oxoisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carboxamide;3-[(1S)-1-[(2-amino-5-chloropyrimidin-4-yl)amino]ethyl]-8-chloro-2-cyclopropylisoquinolin-1-one;3-[(1S)-1-[(6-amino-2-chloropyrimidin-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;3-[(1S)-1-[[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-8-chloro-2-cyclopropylisoquinolin-1-one?
The IUPAC name of 2-amino-4-[[(1S)-1-(8-chloro-2-cyclopropyl-1-oxoisoquinolin-3-yl)ethyl]amino]-N-methylpyrimidine-5-carboxamide;2-amino-4-[[(1S)-1-(8-chloro-2-cyclopropyl-1-oxoisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carboxamide;3-[(1S)-1-[(2-amino-5-chloropyrimidin-4-yl)amino]ethyl]-8-chloro-2-cyclopropylisoquinolin-1-one;3-[(1S)-1-[(6-amino-2-chloropyrimidin-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;3-[(1S)-1-[[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-8-chloro-2-cyclopropylisoquinolin-1-one (CID 158808617) is 2-amino-4-[[(1S)-1-(8-chloro-2-cyclopropyl-1-oxoisoquinolin-3-yl)ethyl]amino]-N-methylpyrimidine-5-carboxamide;2-amino-4-[[(1S)-1-(8-chloro-2-cyclopropyl-1-oxoisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carboxamide;3-[(1S)-1-[(2-amino-5-chloropyrimidin-4-yl)amino]ethyl]-8-chloro-2-cyclopropylisoquinolin-1-one;3-[(1S)-1-[(6-amino-2-chloropyrimidin-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;3-[(1S)-1-[[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-8-chloro-2-cyclopropylisoquinolin-1-one.
What is the SMILES notation for 2-amino-4-[[(1S)-1-(8-chloro-2-cyclopropyl-1-oxoisoquinolin-3-yl)ethyl]amino]-N-methylpyrimidine-5-carboxamide;2-amino-4-[[(1S)-1-(8-chloro-2-cyclopropyl-1-oxoisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carboxamide;3-[(1S)-1-[(2-amino-5-chloropyrimidin-4-yl)amino]ethyl]-8-chloro-2-cyclopropylisoquinolin-1-one;3-[(1S)-1-[(6-amino-2-chloropyrimidin-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;3-[(1S)-1-[[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-8-chloro-2-cyclopropylisoquinolin-1-one?
The canonical SMILES for 2-amino-4-[[(1S)-1-(8-chloro-2-cyclopropyl-1-oxoisoquinolin-3-yl)ethyl]amino]-N-methylpyrimidine-5-carboxamide;2-amino-4-[[(1S)-1-(8-chloro-2-cyclopropyl-1-oxoisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carboxamide;3-[(1S)-1-[(2-amino-5-chloropyrimidin-4-yl)amino]ethyl]-8-chloro-2-cyclopropylisoquinolin-1-one;3-[(1S)-1-[(6-amino-2-chloropyrimidin-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;3-[(1S)-1-[[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-8-chloro-2-cyclopropylisoquinolin-1-one is CNC(=O)c1cnc(N)nc1N[C@@H](C)c1cc2cccc(Cl)c2c(=O)n1C1CC1.C[C@H](Nc1cc(N)nc(Cl)n1)c1cc2cccc(Cl)c2c(=O)n1C1CC1.C[C@H](Nc1nc(N)ncc1C(F)(F)F)c1cc2cccc(Cl)c2c(=O)n1C1CC1.C[C@H](Nc1nc(N)ncc1C(N)=O)c1cc2cccc(Cl)c2c(=O)n1C1CC1.C[C@H](Nc1nc(N)ncc1Cl)c1cc2cccc(Cl)c2c(=O)n1C1CC1.C[C@H](Nc1ncc(C(F)(F)F)c(N)n1)c1cc2cccc(Cl)c2c(=O)n1C1CC1.
What is the InChIKey of 2-amino-4-[[(1S)-1-(8-chloro-2-cyclopropyl-1-oxoisoquinolin-3-yl)ethyl]amino]-N-methylpyrimidine-5-carboxamide;2-amino-4-[[(1S)-1-(8-chloro-2-cyclopropyl-1-oxoisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carboxamide;3-[(1S)-1-[(2-amino-5-chloropyrimidin-4-yl)amino]ethyl]-8-chloro-2-cyclopropylisoquinolin-1-one;3-[(1S)-1-[(6-amino-2-chloropyrimidin-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;3-[(1S)-1-[[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-8-chloro-2-cyclopropylisoquinolin-1-one?
The InChIKey is IUJWWECBOKUVLS-DGNJPTQZSA-N. The full InChI is InChI=1S/C20H21ClN6O2.2C19H17ClF3N5O.C19H19ClN6O2.2C18H17Cl2N5O/c1-10(25-17-13(18(28)23-2)9-24-20(22)26-17)15-8-11-4-3-5-14(21)16(11)19(29)27(15)12-6-7-12;1-9(26-16-12(19(21,22)23)8-25-18(24)27-16)14-7-10-3-2-4-13(20)15(10)17(29)28(14)11-5-6-11;1-9(26-18-25-8-12(16(24)27-18)19(21,22)23)14-7-10-3-2-4-13(20)15(10)17(29)28(14)11-5-6-11;1-9(24-17-12(16(21)27)8-23-19(22)25-17)14-7-10-3-2-4-13(20)15(10)18(28)26(14)11-5-6-11;1-9(23-16-13(20)8-22-18(21)24-16)14-7-10-3-2-4-12(19)15(10)17(26)25(14)11-5-6-11;1-9(22-15-8-14(21)23-18(20)24-15)13-7-10-3-2-4-12(19)16(10)17(26)25(13)11-5-6-11/h3-5,8-10,12H,6-7H2,1-2H3,(H,23,28)(H3,22,24,25,26);2*2-4,7-9,11H,5-6H2,1H3,(H3,24,25,26,27);2-4,7-9,11H,5-6H2,1H3,(H2,21,27)(H3,22,23,24,25);2*2-4,7-9,11H,5-6H2,1H3,(H3,21,22,23,24)/t10-;5*9-/m000000/s1.
What are the key properties of 2-amino-4-[[(1S)-1-(8-chloro-2-cyclopropyl-1-oxoisoquinolin-3-yl)ethyl]amino]-N-methylpyrimidine-5-carboxamide;2-amino-4-[[(1S)-1-(8-chloro-2-cyclopropyl-1-oxoisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carboxamide;3-[(1S)-1-[(2-amino-5-chloropyrimidin-4-yl)amino]ethyl]-8-chloro-2-cyclopropylisoquinolin-1-one;3-[(1S)-1-[(6-amino-2-chloropyrimidin-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;3-[(1S)-1-[[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-8-chloro-2-cyclopropylisoquinolin-1-one?
2-amino-4-[[(1S)-1-(8-chloro-2-cyclopropyl-1-oxoisoquinolin-3-yl)ethyl]amino]-N-methylpyrimidine-5-carboxamide;2-amino-4-[[(1S)-1-(8-chloro-2-cyclopropyl-1-oxoisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carboxamide;3-[(1S)-1-[(2-amino-5-chloropyrimidin-4-yl)amino]ethyl]-8-chloro-2-cyclopropylisoquinolin-1-one;3-[(1S)-1-[(6-amino-2-chloropyrimidin-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;3-[(1S)-1-[[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-8-chloro-2-cyclopropylisoquinolin-1-one has a molecular weight of 2439.93 g/mol, XLogP of 23.01, 26 rotatable bonds, 14 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[[(1S)-1-(8-chloro-2-cyclopropyl-1-oxoisoquinolin-3-yl)ethyl]amino]-N-methylpyrimidine-5-carboxamide;2-amino-4-[[(1S)-1-(8-chloro-2-cyclopropyl-1-oxoisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carboxamide;3-[(1S)-1-[(2-amino-5-chloropyrimidin-4-yl)amino]ethyl]-8-chloro-2-cyclopropylisoquinolin-1-one;3-[(1S)-1-[(6-amino-2-chloropyrimidin-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;3-[(1S)-1-[[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-8-chloro-2-cyclopropylisoquinolin-1-one is sourced from PubChem (CID 158808617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).