3-[(1S)-1-[(5-acetyl-2-aminopyrimidin-4-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;3-[(1S)-1-[(2-amino-5-methylpyrimidin-4-yl)amino]ethyl]-8-chloro-2-cyclopropylisoquinolin-1-one;8-chloro-2-cyclopropyl-3-[(1S)-1-[[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]isoquinolin-1-one;methane

C80H83Cl4F3N20O6 — CID 160954569

IUPAC3-[(1S)-1-[(5-acetyl-2-aminopyrimidin-4-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;3-[(1S)-1-[(2-amino-5-methylpyrimidin-4-yl)amino]ethyl]-8-chloro-2-cyclopropylisoquinolin-1-one;8-chloro-2-cyclopropyl-3-[(1S)-1-[[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]isoquinolin-1-one;methane
SMILESC.CC(=O)c1cnc(N)nc1N[C@@H](C)c1cc2cccc(Cl)c2c(=O)n1C1CC1.CNC(=O)c1cnc(N)nc1N[C@@H](C)c1cc2cccc(Cl)c2c(=O)n1C1CC1.Cc1cnc(N)nc1N[C@@H](C)c1cc2cccc(Cl)c2c(=O)n1C1CC1.Cc1nc(N[C@@H](C)c2cc3cccc(Cl)c3c(=O)n2C2CC2)ncc1C(F)(F)F
InChIInChI=1S/C20H18ClF3N4O.C20H21ClN6O2.C20H20ClN5O2.C19H20ClN5O.CH4/c1-10-14(20(22,23)24)9-25-19(26-10)27-11(2)16-8-12-4-3-5-15(21)17(12)18(29)28(16)13-6-7-13;1-10(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;1-10(24-18-14(11(2)27)9-23-20(22)25-18)16-8-12-4-3-5-15(21)17(12)19(28)26(16)13-6-7-13;1-10-9-22-19(21)24-17(10)23-11(2)15-8-12-4-3-5-14(20)16(12)18(26)25(15)13-6-7-13;/h3-5,8-9,11,13H,6-7H2,1-2H3,(H,25,26,27);3-5,8-10,12H,6-7H2,1-2H3,(H,23,28)(H3,22,24,25,26);3-5,8-10,13H,6-7H2,1-2H3,(H3,22,23,24,25);3-5,8-9,11,13H,6-7H2,1-2H3,(H3,21,22,23,24);1H4/t11-;2*10-;11-;/m0000./s1
InChIKeySWFFOFCUAIIHGW-HYPGKRGVSA-N
MW1619.48 g/mol
LogP16.39
Rot. Bonds18

About 3-[(1S)-1-[(5-acetyl-2-aminopyrimidin-4-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;3-[(1S)-1-[(2-amino-5-methylpyrimidin-4-yl)amino]ethyl]-8-chloro-2-cyclopropylisoquinolin-1-one;8-chloro-2-cyclopropyl-3-[(1S)-1-[[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]isoquinolin-1-one;methane

3-[(1S)-1-[(5-acetyl-2-aminopyrimidin-4-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;3-[(1S)-1-[(2-amino-5-methylpyrimidin-4-yl)amino]ethyl]-8-chloro-2-cyclopropylisoquinolin-1-one;8-chloro-2-cyclopropyl-3-[(1S)-1-[[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]isoquinolin-1-one;methane (PubChem CID 160954569) has the molecular formula C80H83Cl4F3N20O6 and a molecular weight of 1619.48 g/mol. Its IUPAC name is 3-[(1S)-1-[(5-acetyl-2-aminopyrimidin-4-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;3-[(1S)-1-[(2-amino-5-methylpyrimidin-4-yl)amino]ethyl]-8-chloro-2-cyclopropylisoquinolin-1-one;8-chloro-2-cyclopropyl-3-[(1S)-1-[[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]isoquinolin-1-one;methane.

Molecular Properties

Compound Name3-[(1S)-1-[(5-acetyl-2-aminopyrimidin-4-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;3-[(1S)-1-[(2-amino-5-methylpyrimidin-4-yl)amino]ethyl]-8-chloro-2-cyclopropylisoquinolin-1-one;8-chloro-2-cyclopropyl-3-[(1S)-1-[[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]isoquinolin-1-one;methane
PubChem CID160954569
Molecular FormulaC80H83Cl4F3N20O6
Molecular Weight1619.48 g/mol
Exact Mass1616.55
IUPAC Name3-[(1S)-1-[(5-acetyl-2-aminopyrimidin-4-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;3-[(1S)-1-[(2-amino-5-methylpyrimidin-4-yl)amino]ethyl]-8-chloro-2-cyclopropylisoquinolin-1-one;8-chloro-2-cyclopropyl-3-[(1S)-1-[[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]isoquinolin-1-one;methane
SMILESC.CC(=O)c1cnc(N)nc1N[C@@H](C)c1cc2cccc(Cl)c2c(=O)n1C1CC1.CNC(=O)c1cnc(N)nc1N[C@@H](C)c1cc2cccc(Cl)c2c(=O)n1C1CC1.Cc1cnc(N)nc1N[C@@H](C)c1cc2cccc(Cl)c2c(=O)n1C1CC1.Cc1nc(N[C@@H](C)c2cc3cccc(Cl)c3c(=O)n2C2CC2)ncc1C(F)(F)F
InChIInChI=1S/C20H18ClF3N4O.C20H21ClN6O2.C20H20ClN5O2.C19H20ClN5O.CH4/c1-10-14(20(22,23)24)9-25-19(26-10)27-11(2)16-8-12-4-3-5-15(21)17(12)18(29)28(16)13-6-7-13;1-10(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;1-10(24-18-14(11(2)27)9-23-20(22)25-18)16-8-12-4-3-5-15(21)17(12)19(28)26(16)13-6-7-13;1-10-9-22-19(21)24-17(10)23-11(2)15-8-12-4-3-5-14(20)16(12)18(26)25(15)13-6-7-13;/h3-5,8-9,11,13H,6-7H2,1-2H3,(H,25,26,27);3-5,8-10,12H,6-7H2,1-2H3,(H,23,28)(H3,22,24,25,26);3-5,8-10,13H,6-7H2,1-2H3,(H3,22,23,24,25);3-5,8-9,11,13H,6-7H2,1-2H3,(H3,21,22,23,24);1H4/t11-;2*10-;11-;/m0000./s1
InChIKeySWFFOFCUAIIHGW-HYPGKRGVSA-N
XLogP16.39
TPSA363.47 Ų
H-Bond Donors8
H-Bond Acceptors25
Rotatable Bonds18
Heavy Atoms113
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001619.48
LogP ≤ 516.39
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1025

Analyze 3-[(1S)-1-[(5-acetyl-2-aminopyrimidin-4-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;3-[(1S)-1-[(2-amino-5-methylpyrimidin-4-yl)amino]ethyl]-8-chloro-2-cyclopropylisoquinolin-1-one;8-chloro-2-cyclopropyl-3-[(1S)-1-[[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]isoquinolin-1-one;methane with MolForge

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Related Compounds

4-[2-(4-Benzylpiperazin-1-yl)pyrimidin-4-yl]benzamide;4-[2-[(3,5-dichlorophenyl)methylamino]pyrimidin-4-yl]benzamide;4-[2-[[4-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]benzamide
CID 18469967
3-[(1S)-1-[[2-amino-5-(3,3-difluoroazetidine-1-carbonyl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one
CID 71274075
3-[1-[[2-Amino-5-(3,3-difluoroazetidine-1-carbonyl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one
CID 78060326
2,3-dichloro-N-(1-isoquinolin-1-ylpiperidin-4-yl)benzamide;2,3-dichloro-N-[1-[8-(trifluoromethyl)quinolin-4-yl]piperidin-4-yl]benzamide
CID 87611683
6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-[4-(N'-methyl-N-prop-1-en-2-ylcarbamimidoyl)piperidin-1-yl]quinoline-5-carboxamide
CID 89143866
[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
4-[[(1S)-1-(8-chloro-4-fluoro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-8H-pyrido[2,3-d]pyrimidin-5-one
CID 134427650
4-[[(1S)-1-(8-chloro-4-fluoro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-8H-quinazolin-5-one
CID 134427677
4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-6-fluoro-8H-quinazolin-5-one
CID 134427681
4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-6-fluoro-8H-pyrido[2,3-d]pyrimidin-5-one
CID 134427686
4-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethylamino]-6-fluoro-8H-pyrido[2,3-d]pyrimidin-5-one
CID 134433510

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-[(5-acetyl-2-aminopyrimidin-4-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;3-[(1S)-1-[(2-amino-5-methylpyrimidin-4-yl)amino]ethyl]-8-chloro-2-cyclopropylisoquinolin-1-one;8-chloro-2-cyclopropyl-3-[(1S)-1-[[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]isoquinolin-1-one;methane?
The IUPAC name of 3-[(1S)-1-[(5-acetyl-2-aminopyrimidin-4-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;3-[(1S)-1-[(2-amino-5-methylpyrimidin-4-yl)amino]ethyl]-8-chloro-2-cyclopropylisoquinolin-1-one;8-chloro-2-cyclopropyl-3-[(1S)-1-[[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]isoquinolin-1-one;methane (CID 160954569) is 3-[(1S)-1-[(5-acetyl-2-aminopyrimidin-4-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;3-[(1S)-1-[(2-amino-5-methylpyrimidin-4-yl)amino]ethyl]-8-chloro-2-cyclopropylisoquinolin-1-one;8-chloro-2-cyclopropyl-3-[(1S)-1-[[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]isoquinolin-1-one;methane.
What is the SMILES notation for 3-[(1S)-1-[(5-acetyl-2-aminopyrimidin-4-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;3-[(1S)-1-[(2-amino-5-methylpyrimidin-4-yl)amino]ethyl]-8-chloro-2-cyclopropylisoquinolin-1-one;8-chloro-2-cyclopropyl-3-[(1S)-1-[[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]isoquinolin-1-one;methane?
The canonical SMILES for 3-[(1S)-1-[(5-acetyl-2-aminopyrimidin-4-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;3-[(1S)-1-[(2-amino-5-methylpyrimidin-4-yl)amino]ethyl]-8-chloro-2-cyclopropylisoquinolin-1-one;8-chloro-2-cyclopropyl-3-[(1S)-1-[[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]isoquinolin-1-one;methane is C.CC(=O)c1cnc(N)nc1N[C@@H](C)c1cc2cccc(Cl)c2c(=O)n1C1CC1.CNC(=O)c1cnc(N)nc1N[C@@H](C)c1cc2cccc(Cl)c2c(=O)n1C1CC1.Cc1cnc(N)nc1N[C@@H](C)c1cc2cccc(Cl)c2c(=O)n1C1CC1.Cc1nc(N[C@@H](C)c2cc3cccc(Cl)c3c(=O)n2C2CC2)ncc1C(F)(F)F.
What is the InChIKey of 3-[(1S)-1-[(5-acetyl-2-aminopyrimidin-4-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;3-[(1S)-1-[(2-amino-5-methylpyrimidin-4-yl)amino]ethyl]-8-chloro-2-cyclopropylisoquinolin-1-one;8-chloro-2-cyclopropyl-3-[(1S)-1-[[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]isoquinolin-1-one;methane?
The InChIKey is SWFFOFCUAIIHGW-HYPGKRGVSA-N. The full InChI is InChI=1S/C20H18ClF3N4O.C20H21ClN6O2.C20H20ClN5O2.C19H20ClN5O.CH4/c1-10-14(20(22,23)24)9-25-19(26-10)27-11(2)16-8-12-4-3-5-15(21)17(12)18(29)28(16)13-6-7-13;1-10(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;1-10(24-18-14(11(2)27)9-23-20(22)25-18)16-8-12-4-3-5-15(21)17(12)19(28)26(16)13-6-7-13;1-10-9-22-19(21)24-17(10)23-11(2)15-8-12-4-3-5-14(20)16(12)18(26)25(15)13-6-7-13;/h3-5,8-9,11,13H,6-7H2,1-2H3,(H,25,26,27);3-5,8-10,12H,6-7H2,1-2H3,(H,23,28)(H3,22,24,25,26);3-5,8-10,13H,6-7H2,1-2H3,(H3,22,23,24,25);3-5,8-9,11,13H,6-7H2,1-2H3,(H3,21,22,23,24);1H4/t11-;2*10-;11-;/m0000./s1.
What are the key properties of 3-[(1S)-1-[(5-acetyl-2-aminopyrimidin-4-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;3-[(1S)-1-[(2-amino-5-methylpyrimidin-4-yl)amino]ethyl]-8-chloro-2-cyclopropylisoquinolin-1-one;8-chloro-2-cyclopropyl-3-[(1S)-1-[[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]isoquinolin-1-one;methane?
3-[(1S)-1-[(5-acetyl-2-aminopyrimidin-4-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;3-[(1S)-1-[(2-amino-5-methylpyrimidin-4-yl)amino]ethyl]-8-chloro-2-cyclopropylisoquinolin-1-one;8-chloro-2-cyclopropyl-3-[(1S)-1-[[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]isoquinolin-1-one;methane has a molecular weight of 1619.48 g/mol, XLogP of 16.39, 18 rotatable bonds, 8 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-[(5-acetyl-2-aminopyrimidin-4-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;3-[(1S)-1-[(2-amino-5-methylpyrimidin-4-yl)amino]ethyl]-8-chloro-2-cyclopropylisoquinolin-1-one;8-chloro-2-cyclopropyl-3-[(1S)-1-[[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]isoquinolin-1-one;methane is sourced from PubChem (CID 160954569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).