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

C93H88ClF3N18O4 — CID 162174449

IUPAC3-[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
InChIInChI=1S/C24H24N4O.C23H21ClN4O.C23H20F3N5O.C23H23N5O/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;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);4-13,15H,24H2,1-3H3,(H,25,26,27)/t17-;15-;14-;/m010./s1
InChIKeyZOEYQETYTOTOHA-FGLBVPFASA-N
MW1614.30 g/mol
LogP19.12
Rot. Bonds16

About 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

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 162174449) has the molecular formula C93H88ClF3N18O4 and a molecular weight of 1614.30 g/mol. Its IUPAC name is 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 Name3-[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 CID162174449
Molecular FormulaC93H88ClF3N18O4
Molecular Weight1614.30 g/mol
Exact Mass1612.69
IUPAC Name3-[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
InChIInChI=1S/C24H24N4O.C23H21ClN4O.C23H20F3N5O.C23H23N5O/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;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);4-13,15H,24H2,1-3H3,(H,25,26,27)/t17-;15-;14-;/m010./s1
InChIKeyZOEYQETYTOTOHA-FGLBVPFASA-N
XLogP19.12
TPSA291.28 Ų
H-Bond Donors6
H-Bond Acceptors22
Rotatable Bonds16
Heavy Atoms119
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001614.30
LogP ≤ 519.12
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1022

Analyze 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

8-chloro-3-[(1S)-1-[[2-(cyclopropylamino)-5-methylpyrimidin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one;bis(8-chloro-3-[(1S)-1-[(2,5-dimethylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one);8-chloro-3-[(1S)-1-[(2-ethyl-5-methylpyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-[[4-methyl-5-(trifluoromethyl)pyrimidin-2-yl]amino]ethyl]-2-phenylisoquinolin-1-one;methane
CID 158187992
3-[(1S)-1-[[5-chloro-2-(methylamino)pyrimidin-4-yl]amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one
CID 58008798
ethyl 4-amino-2-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carboxylate
CID 71232957
8-chloro-2-phenyl-3-[1-(7H-purin-2-ylamino)ethyl]isoquinolin-1-one
CID 78045174
3-[1-[(5-amino-2-oxo-1H-pyrimidin-6-yl)amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one
CID 58008898
3-[(1S)-1-[(4-amino-2-pyridinyl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one
CID 71273660
4-amino-6-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile
CID 71274081
3-[1-[(2,5-dimethylpyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one
CID 144543755
8-chloro-3-[(1S)-1-[(2,6-diaminopyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one
CID 58008991
4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-2-methyl-6H-pyrimido[4,5-d]pyrimidin-5-one
CID 137294814
2-amino-4-[1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethylamino]-6-methyl-8H-pyrido[2,3-d]pyrimidin-5-one
CID 134427672
3-[(1S)-1-[(5-chloro-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)amino]ethyl]-2-phenyl-8-(trifluoromethyl)isoquinolin-1-one
CID 71483967

Frequently Asked Questions

What is the IUPAC name of 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 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 162174449) is 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 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 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.
What is the InChIKey of 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 ZOEYQETYTOTOHA-FGLBVPFASA-N. The full InChI is InChI=1S/C24H24N4O.C23H21ClN4O.C23H20F3N5O.C23H23N5O/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;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);4-13,15H,24H2,1-3H3,(H,25,26,27)/t17-;15-;14-;/m010./s1.
What are the key properties of 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?
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 1614.30 g/mol, XLogP of 19.12, 16 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 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 162174449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).