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

C116H111ClF3N23O5 — CID 159226118

IUPACbis(3-[1-[(5-amino-2-methylpyrimidin-4-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one);3-[(1S)-1-[[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one;8-chloro-3-[(1R)-1-[(2,5-dimethylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;3-[(1S)-1-[(2,5-dimethylpyrimidin-4-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one
SMILESCc1cccc2cc([C@H](C)Nc3ncc(C(F)(F)F)c(N)n3)n(-c3ccccc3)c(=O)c12.Cc1ncc(C)c(N[C@@H](C)c2cc3cccc(C)c3c(=O)n2-c2ccccc2)n1.Cc1ncc(C)c(N[C@H](C)c2cc3cccc(Cl)c3c(=O)n2-c2ccccc2)n1.Cc1ncc(N)c(NC(C)c2cc3cccc(C)c3c(=O)n2-c2ccccc2)n1.Cc1ncc(N)c(NC(C)c2cc3cccc(C)c3c(=O)n2-c2ccccc2)n1
InChIInChI=1S/C24H24N4O.C23H21ClN4O.C23H20F3N5O.2C23H23N5O/c1-15-9-8-10-19-13-21(17(3)26-23-16(2)14-25-18(4)27-23)28(24(29)22(15)19)20-11-6-5-7-12-20;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;1-13-7-6-8-15-11-18(31(21(32)19(13)15)16-9-4-3-5-10-16)14(2)29-22-28-12-17(20(27)30-22)23(24,25)26;2*1-14-8-7-9-17-12-20(15(2)26-22-19(24)13-25-16(3)27-22)28(23(29)21(14)17)18-10-5-4-6-11-18/h5-14,17H,1-4H3,(H,25,26,27);4-13,15H,1-3H3,(H,25,26,27);3-12,14H,1-2H3,(H3,27,28,29,30);2*4-13,15H,24H2,1-3H3,(H,25,26,27)/t17-;15-;14-;;/m010../s1
InChIKeyKSHOLENEZVRHMC-PCVIMXSPSA-N
MW1999.77 g/mol
LogP23.27
Rot. Bonds20

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

bis(3-[1-[(5-amino-2-methylpyrimidin-4-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one);3-[(1S)-1-[[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one;8-chloro-3-[(1R)-1-[(2,5-dimethylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;3-[(1S)-1-[(2,5-dimethylpyrimidin-4-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one (PubChem CID 159226118) has the molecular formula C116H111ClF3N23O5 and a molecular weight of 1999.77 g/mol. Its IUPAC name is bis(3-[1-[(5-amino-2-methylpyrimidin-4-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one);3-[(1S)-1-[[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one;8-chloro-3-[(1R)-1-[(2,5-dimethylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;3-[(1S)-1-[(2,5-dimethylpyrimidin-4-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one.

Molecular Properties

Compound Namebis(3-[1-[(5-amino-2-methylpyrimidin-4-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one);3-[(1S)-1-[[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one;8-chloro-3-[(1R)-1-[(2,5-dimethylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;3-[(1S)-1-[(2,5-dimethylpyrimidin-4-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one
PubChem CID159226118
Molecular FormulaC116H111ClF3N23O5
Molecular Weight1999.77 g/mol
Exact Mass1997.88
IUPAC Namebis(3-[1-[(5-amino-2-methylpyrimidin-4-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one);3-[(1S)-1-[[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one;8-chloro-3-[(1R)-1-[(2,5-dimethylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;3-[(1S)-1-[(2,5-dimethylpyrimidin-4-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one
SMILESCc1cccc2cc([C@H](C)Nc3ncc(C(F)(F)F)c(N)n3)n(-c3ccccc3)c(=O)c12.Cc1ncc(C)c(N[C@@H](C)c2cc3cccc(C)c3c(=O)n2-c2ccccc2)n1.Cc1ncc(C)c(N[C@H](C)c2cc3cccc(Cl)c3c(=O)n2-c2ccccc2)n1.Cc1ncc(N)c(NC(C)c2cc3cccc(C)c3c(=O)n2-c2ccccc2)n1.Cc1ncc(N)c(NC(C)c2cc3cccc(C)c3c(=O)n2-c2ccccc2)n1
InChIInChI=1S/C24H24N4O.C23H21ClN4O.C23H20F3N5O.2C23H23N5O/c1-15-9-8-10-19-13-21(17(3)26-23-16(2)14-25-18(4)27-23)28(24(29)22(15)19)20-11-6-5-7-12-20;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;1-13-7-6-8-15-11-18(31(21(32)19(13)15)16-9-4-3-5-10-16)14(2)29-22-28-12-17(20(27)30-22)23(24,25)26;2*1-14-8-7-9-17-12-20(15(2)26-22-19(24)13-25-16(3)27-22)28(23(29)21(14)17)18-10-5-4-6-11-18/h5-14,17H,1-4H3,(H,25,26,27);4-13,15H,1-3H3,(H,25,26,27);3-12,14H,1-2H3,(H3,27,28,29,30);2*4-13,15H,24H2,1-3H3,(H,25,26,27)/t17-;15-;14-;;/m010../s1
InChIKeyKSHOLENEZVRHMC-PCVIMXSPSA-N
XLogP23.27
TPSA377.11 Ų
H-Bond Donors8
H-Bond Acceptors28
Rotatable Bonds20
Heavy Atoms148
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001999.77
LogP ≤ 523.27
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1028

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

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Related Compounds

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
3-[(1S)-1-[(2-amino-5-fluoropyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one
CID 58009021
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
6-chloro-2-piperazin-1-yl-N-[2-piperidin-1-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide
CID 58227974
6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-(4-propan-2-ylpiperazin-1-yl)quinoline-5-carboxamide
CID 58227985
6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-[4-(2-methylpropyl)piperazin-1-yl]quinoline-5-carboxamide
CID 58228054
6-chloro-2-(4-methylpiperazin-1-yl)-N-[2-piperidin-1-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide
CID 58228121

Frequently Asked Questions

What is the IUPAC name of bis(3-[1-[(5-amino-2-methylpyrimidin-4-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one);3-[(1S)-1-[[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one;8-chloro-3-[(1R)-1-[(2,5-dimethylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;3-[(1S)-1-[(2,5-dimethylpyrimidin-4-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one?
The IUPAC name of bis(3-[1-[(5-amino-2-methylpyrimidin-4-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one);3-[(1S)-1-[[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one;8-chloro-3-[(1R)-1-[(2,5-dimethylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;3-[(1S)-1-[(2,5-dimethylpyrimidin-4-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one (CID 159226118) is bis(3-[1-[(5-amino-2-methylpyrimidin-4-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one);3-[(1S)-1-[[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one;8-chloro-3-[(1R)-1-[(2,5-dimethylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;3-[(1S)-1-[(2,5-dimethylpyrimidin-4-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one.
What is the SMILES notation for bis(3-[1-[(5-amino-2-methylpyrimidin-4-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one);3-[(1S)-1-[[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one;8-chloro-3-[(1R)-1-[(2,5-dimethylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;3-[(1S)-1-[(2,5-dimethylpyrimidin-4-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one?
The canonical SMILES for bis(3-[1-[(5-amino-2-methylpyrimidin-4-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one);3-[(1S)-1-[[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one;8-chloro-3-[(1R)-1-[(2,5-dimethylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;3-[(1S)-1-[(2,5-dimethylpyrimidin-4-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one is Cc1cccc2cc([C@H](C)Nc3ncc(C(F)(F)F)c(N)n3)n(-c3ccccc3)c(=O)c12.Cc1ncc(C)c(N[C@@H](C)c2cc3cccc(C)c3c(=O)n2-c2ccccc2)n1.Cc1ncc(C)c(N[C@H](C)c2cc3cccc(Cl)c3c(=O)n2-c2ccccc2)n1.Cc1ncc(N)c(NC(C)c2cc3cccc(C)c3c(=O)n2-c2ccccc2)n1.Cc1ncc(N)c(NC(C)c2cc3cccc(C)c3c(=O)n2-c2ccccc2)n1.
What is the InChIKey of bis(3-[1-[(5-amino-2-methylpyrimidin-4-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one);3-[(1S)-1-[[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one;8-chloro-3-[(1R)-1-[(2,5-dimethylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;3-[(1S)-1-[(2,5-dimethylpyrimidin-4-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one?
The InChIKey is KSHOLENEZVRHMC-PCVIMXSPSA-N. The full InChI is InChI=1S/C24H24N4O.C23H21ClN4O.C23H20F3N5O.2C23H23N5O/c1-15-9-8-10-19-13-21(17(3)26-23-16(2)14-25-18(4)27-23)28(24(29)22(15)19)20-11-6-5-7-12-20;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;1-13-7-6-8-15-11-18(31(21(32)19(13)15)16-9-4-3-5-10-16)14(2)29-22-28-12-17(20(27)30-22)23(24,25)26;2*1-14-8-7-9-17-12-20(15(2)26-22-19(24)13-25-16(3)27-22)28(23(29)21(14)17)18-10-5-4-6-11-18/h5-14,17H,1-4H3,(H,25,26,27);4-13,15H,1-3H3,(H,25,26,27);3-12,14H,1-2H3,(H3,27,28,29,30);2*4-13,15H,24H2,1-3H3,(H,25,26,27)/t17-;15-;14-;;/m010../s1.
What are the key properties of bis(3-[1-[(5-amino-2-methylpyrimidin-4-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one);3-[(1S)-1-[[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one;8-chloro-3-[(1R)-1-[(2,5-dimethylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;3-[(1S)-1-[(2,5-dimethylpyrimidin-4-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one?
bis(3-[1-[(5-amino-2-methylpyrimidin-4-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one);3-[(1S)-1-[[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one;8-chloro-3-[(1R)-1-[(2,5-dimethylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;3-[(1S)-1-[(2,5-dimethylpyrimidin-4-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one has a molecular weight of 1999.77 g/mol, XLogP of 23.27, 20 rotatable bonds, 8 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-[1-[(5-amino-2-methylpyrimidin-4-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one);3-[(1S)-1-[[4-amino-5-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one;8-chloro-3-[(1R)-1-[(2,5-dimethylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;3-[(1S)-1-[(2,5-dimethylpyrimidin-4-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one is sourced from PubChem (CID 159226118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).