8-chloro-3-[(1R)-1-[[2-(cyclopropylmethyl)-5-methylpyrimidin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one;8-chloro-3-[(1R)-1-[(2,5-dimethylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-chloro-3-[(1R)-1-[(2-ethyl-5-methylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-chloro-3-[(1R)-1-[(2-methylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-chloro-3-[(1R)-1-[[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-2-phenylisoquinolin-1-one

C118H106Cl5F3N20O5 — CID 160692904

IUPAC8-chloro-3-[(1R)-1-[[2-(cyclopropylmethyl)-5-methylpyrimidin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one;8-chloro-3-[(1R)-1-[(2,5-dimethylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-chloro-3-[(1R)-1-[(2-ethyl-5-methylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-chloro-3-[(1R)-1-[(2-methylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-chloro-3-[(1R)-1-[[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-2-phenylisoquinolin-1-one
SMILESCCc1ncc(C)c(N[C@H](C)c2cc3cccc(Cl)c3c(=O)n2-c2ccccc2)n1.Cc1cnc(CC2CC2)nc1N[C@H](C)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1.Cc1nc(N[C@H](C)c2cc3cccc(Cl)c3c(=O)n2-c2ccccc2)ncc1C(F)(F)F.Cc1ncc(C)c(N[C@H](C)c2cc3cccc(Cl)c3c(=O)n2-c2ccccc2)n1.Cc1nccc(N[C@H](C)c2cc3cccc(Cl)c3c(=O)n2-c2ccccc2)n1
InChIInChI=1S/C26H25ClN4O.C24H23ClN4O.C23H18ClF3N4O.C23H21ClN4O.C22H19ClN4O/c1-16-15-28-23(13-18-11-12-18)30-25(16)29-17(2)22-14-19-7-6-10-21(27)24(19)26(32)31(22)20-8-4-3-5-9-20;1-4-21-26-14-15(2)23(28-21)27-16(3)20-13-17-9-8-12-19(25)22(17)24(30)29(20)18-10-6-5-7-11-18;1-13-17(23(25,26)27)12-28-22(29-13)30-14(2)19-11-15-7-6-10-18(24)20(15)21(32)31(19)16-8-4-3-5-9-16;1-14-13-25-16(3)27-22(14)26-15(2)20-12-17-8-7-11-19(24)21(17)23(29)28(20)18-9-5-4-6-10-18;1-14(25-20-11-12-24-15(2)26-20)19-13-16-7-6-10-18(23)21(16)22(28)27(19)17-8-4-3-5-9-17/h3-10,14-15,17-18H,11-13H2,1-2H3,(H,28,29,30);5-14,16H,4H2,1-3H3,(H,26,27,28);3-12,14H,1-2H3,(H,28,29,30);4-13,15H,1-3H3,(H,25,26,27);3-14H,1-2H3,(H,24,25,26)/t17-;16-;14-;15-;14-/m11111/s1
InChIKeyRPQCTFWMNOOGLI-UXOLXQCFSA-N
MW2118.54 g/mol
LogP27.42
Rot. Bonds23

About 8-chloro-3-[(1R)-1-[[2-(cyclopropylmethyl)-5-methylpyrimidin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one;8-chloro-3-[(1R)-1-[(2,5-dimethylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-chloro-3-[(1R)-1-[(2-ethyl-5-methylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-chloro-3-[(1R)-1-[(2-methylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-chloro-3-[(1R)-1-[[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-2-phenylisoquinolin-1-one

8-chloro-3-[(1R)-1-[[2-(cyclopropylmethyl)-5-methylpyrimidin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one;8-chloro-3-[(1R)-1-[(2,5-dimethylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-chloro-3-[(1R)-1-[(2-ethyl-5-methylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-chloro-3-[(1R)-1-[(2-methylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-chloro-3-[(1R)-1-[[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-2-phenylisoquinolin-1-one (PubChem CID 160692904) has the molecular formula C118H106Cl5F3N20O5 and a molecular weight of 2118.54 g/mol. Its IUPAC name is 8-chloro-3-[(1R)-1-[[2-(cyclopropylmethyl)-5-methylpyrimidin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one;8-chloro-3-[(1R)-1-[(2,5-dimethylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-chloro-3-[(1R)-1-[(2-ethyl-5-methylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-chloro-3-[(1R)-1-[(2-methylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-chloro-3-[(1R)-1-[[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-2-phenylisoquinolin-1-one.

Molecular Properties

Compound Name8-chloro-3-[(1R)-1-[[2-(cyclopropylmethyl)-5-methylpyrimidin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one;8-chloro-3-[(1R)-1-[(2,5-dimethylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-chloro-3-[(1R)-1-[(2-ethyl-5-methylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-chloro-3-[(1R)-1-[(2-methylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-chloro-3-[(1R)-1-[[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-2-phenylisoquinolin-1-one
PubChem CID160692904
Molecular FormulaC118H106Cl5F3N20O5
Molecular Weight2118.54 g/mol
Exact Mass2114.70
IUPAC Name8-chloro-3-[(1R)-1-[[2-(cyclopropylmethyl)-5-methylpyrimidin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one;8-chloro-3-[(1R)-1-[(2,5-dimethylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-chloro-3-[(1R)-1-[(2-ethyl-5-methylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-chloro-3-[(1R)-1-[(2-methylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-chloro-3-[(1R)-1-[[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-2-phenylisoquinolin-1-one
SMILESCCc1ncc(C)c(N[C@H](C)c2cc3cccc(Cl)c3c(=O)n2-c2ccccc2)n1.Cc1cnc(CC2CC2)nc1N[C@H](C)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1.Cc1nc(N[C@H](C)c2cc3cccc(Cl)c3c(=O)n2-c2ccccc2)ncc1C(F)(F)F.Cc1ncc(C)c(N[C@H](C)c2cc3cccc(Cl)c3c(=O)n2-c2ccccc2)n1.Cc1nccc(N[C@H](C)c2cc3cccc(Cl)c3c(=O)n2-c2ccccc2)n1
InChIInChI=1S/C26H25ClN4O.C24H23ClN4O.C23H18ClF3N4O.C23H21ClN4O.C22H19ClN4O/c1-16-15-28-23(13-18-11-12-18)30-25(16)29-17(2)22-14-19-7-6-10-21(27)24(19)26(32)31(22)20-8-4-3-5-9-20;1-4-21-26-14-15(2)23(28-21)27-16(3)20-13-17-9-8-12-19(25)22(17)24(30)29(20)18-10-6-5-7-11-18;1-13-17(23(25,26)27)12-28-22(29-13)30-14(2)19-11-15-7-6-10-18(24)20(15)21(32)31(19)16-8-4-3-5-9-16;1-14-13-25-16(3)27-22(14)26-15(2)20-12-17-8-7-11-19(24)21(17)23(29)28(20)18-9-5-4-6-10-18;1-14(25-20-11-12-24-15(2)26-20)19-13-16-7-6-10-18(23)21(16)22(28)27(19)17-8-4-3-5-9-17/h3-10,14-15,17-18H,11-13H2,1-2H3,(H,28,29,30);5-14,16H,4H2,1-3H3,(H,26,27,28);3-12,14H,1-2H3,(H,28,29,30);4-13,15H,1-3H3,(H,25,26,27);3-14H,1-2H3,(H,24,25,26)/t17-;16-;14-;15-;14-/m11111/s1
InChIKeyRPQCTFWMNOOGLI-UXOLXQCFSA-N
XLogP27.42
TPSA299.05 Ų
H-Bond Donors5
H-Bond Acceptors25
Rotatable Bonds23
Heavy Atoms151
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002118.54
LogP ≤ 527.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1025

Analyze 8-chloro-3-[(1R)-1-[[2-(cyclopropylmethyl)-5-methylpyrimidin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one;8-chloro-3-[(1R)-1-[(2,5-dimethylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-chloro-3-[(1R)-1-[(2-ethyl-5-methylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-chloro-3-[(1R)-1-[(2-methylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-chloro-3-[(1R)-1-[[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-2-phenylisoquinolin-1-one with MolForge

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Related Compounds

6-chloro-2-(cyclopropylamino)-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide
CID 58227894
6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-(methylamino)quinoline-5-carboxamide
CID 58227950
6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-(4-methylpiperazin-1-yl)quinoline-5-carboxamide
CID 58228090
3-[(1S)-1-[[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one
CID 58009109
8-chloro-3-[(1S)-1-[[2-(methylamino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one
CID 68355269
8-chloro-3-[(1S)-1-[[2-(cyclopropylamino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one
CID 68355270
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-[[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one
CID 58008667
6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-(pyridin-2-ylmethylamino)quinoline-5-carboxamide
CID 58227913
2-(2-aminoethylamino)-6-chloro-N-[2-piperidin-1-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide
CID 58227917
6-chloro-2-[methyl-[2-(methylamino)ethyl]amino]-N-[2-piperidin-1-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide
CID 58227923
6-chloro-2-(cyclopropylmethylamino)-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide
CID 58227933

Frequently Asked Questions

What is the IUPAC name of 8-chloro-3-[(1R)-1-[[2-(cyclopropylmethyl)-5-methylpyrimidin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one;8-chloro-3-[(1R)-1-[(2,5-dimethylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-chloro-3-[(1R)-1-[(2-ethyl-5-methylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-chloro-3-[(1R)-1-[(2-methylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-chloro-3-[(1R)-1-[[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-2-phenylisoquinolin-1-one?
The IUPAC name of 8-chloro-3-[(1R)-1-[[2-(cyclopropylmethyl)-5-methylpyrimidin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one;8-chloro-3-[(1R)-1-[(2,5-dimethylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-chloro-3-[(1R)-1-[(2-ethyl-5-methylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-chloro-3-[(1R)-1-[(2-methylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-chloro-3-[(1R)-1-[[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-2-phenylisoquinolin-1-one (CID 160692904) is 8-chloro-3-[(1R)-1-[[2-(cyclopropylmethyl)-5-methylpyrimidin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one;8-chloro-3-[(1R)-1-[(2,5-dimethylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-chloro-3-[(1R)-1-[(2-ethyl-5-methylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-chloro-3-[(1R)-1-[(2-methylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-chloro-3-[(1R)-1-[[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-2-phenylisoquinolin-1-one.
What is the SMILES notation for 8-chloro-3-[(1R)-1-[[2-(cyclopropylmethyl)-5-methylpyrimidin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one;8-chloro-3-[(1R)-1-[(2,5-dimethylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-chloro-3-[(1R)-1-[(2-ethyl-5-methylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-chloro-3-[(1R)-1-[(2-methylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-chloro-3-[(1R)-1-[[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-2-phenylisoquinolin-1-one?
The canonical SMILES for 8-chloro-3-[(1R)-1-[[2-(cyclopropylmethyl)-5-methylpyrimidin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one;8-chloro-3-[(1R)-1-[(2,5-dimethylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-chloro-3-[(1R)-1-[(2-ethyl-5-methylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-chloro-3-[(1R)-1-[(2-methylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-chloro-3-[(1R)-1-[[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-2-phenylisoquinolin-1-one is CCc1ncc(C)c(N[C@H](C)c2cc3cccc(Cl)c3c(=O)n2-c2ccccc2)n1.Cc1cnc(CC2CC2)nc1N[C@H](C)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1.Cc1nc(N[C@H](C)c2cc3cccc(Cl)c3c(=O)n2-c2ccccc2)ncc1C(F)(F)F.Cc1ncc(C)c(N[C@H](C)c2cc3cccc(Cl)c3c(=O)n2-c2ccccc2)n1.Cc1nccc(N[C@H](C)c2cc3cccc(Cl)c3c(=O)n2-c2ccccc2)n1.
What is the InChIKey of 8-chloro-3-[(1R)-1-[[2-(cyclopropylmethyl)-5-methylpyrimidin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one;8-chloro-3-[(1R)-1-[(2,5-dimethylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-chloro-3-[(1R)-1-[(2-ethyl-5-methylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-chloro-3-[(1R)-1-[(2-methylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-chloro-3-[(1R)-1-[[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-2-phenylisoquinolin-1-one?
The InChIKey is RPQCTFWMNOOGLI-UXOLXQCFSA-N. The full InChI is InChI=1S/C26H25ClN4O.C24H23ClN4O.C23H18ClF3N4O.C23H21ClN4O.C22H19ClN4O/c1-16-15-28-23(13-18-11-12-18)30-25(16)29-17(2)22-14-19-7-6-10-21(27)24(19)26(32)31(22)20-8-4-3-5-9-20;1-4-21-26-14-15(2)23(28-21)27-16(3)20-13-17-9-8-12-19(25)22(17)24(30)29(20)18-10-6-5-7-11-18;1-13-17(23(25,26)27)12-28-22(29-13)30-14(2)19-11-15-7-6-10-18(24)20(15)21(32)31(19)16-8-4-3-5-9-16;1-14-13-25-16(3)27-22(14)26-15(2)20-12-17-8-7-11-19(24)21(17)23(29)28(20)18-9-5-4-6-10-18;1-14(25-20-11-12-24-15(2)26-20)19-13-16-7-6-10-18(23)21(16)22(28)27(19)17-8-4-3-5-9-17/h3-10,14-15,17-18H,11-13H2,1-2H3,(H,28,29,30);5-14,16H,4H2,1-3H3,(H,26,27,28);3-12,14H,1-2H3,(H,28,29,30);4-13,15H,1-3H3,(H,25,26,27);3-14H,1-2H3,(H,24,25,26)/t17-;16-;14-;15-;14-/m11111/s1.
What are the key properties of 8-chloro-3-[(1R)-1-[[2-(cyclopropylmethyl)-5-methylpyrimidin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one;8-chloro-3-[(1R)-1-[(2,5-dimethylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-chloro-3-[(1R)-1-[(2-ethyl-5-methylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-chloro-3-[(1R)-1-[(2-methylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-chloro-3-[(1R)-1-[[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-2-phenylisoquinolin-1-one?
8-chloro-3-[(1R)-1-[[2-(cyclopropylmethyl)-5-methylpyrimidin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one;8-chloro-3-[(1R)-1-[(2,5-dimethylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-chloro-3-[(1R)-1-[(2-ethyl-5-methylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-chloro-3-[(1R)-1-[(2-methylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-chloro-3-[(1R)-1-[[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-2-phenylisoquinolin-1-one has a molecular weight of 2118.54 g/mol, XLogP of 27.42, 23 rotatable bonds, 5 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-3-[(1R)-1-[[2-(cyclopropylmethyl)-5-methylpyrimidin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one;8-chloro-3-[(1R)-1-[(2,5-dimethylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-chloro-3-[(1R)-1-[(2-ethyl-5-methylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-chloro-3-[(1R)-1-[(2-methylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-chloro-3-[(1R)-1-[[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-2-phenylisoquinolin-1-one is sourced from PubChem (CID 160692904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).