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

C119H111Cl5F3N21O5 — CID 158187992

IUPAC8-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
SMILESC.CCc1ncc(C)c(N[C@@H](C)c2cc3cccc(Cl)c3c(=O)n2-c2ccccc2)n1.Cc1cnc(NC2CC2)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.Cc1ncc(C)c(N[C@@H](C)c2cc3cccc(Cl)c3c(=O)n2-c2ccccc2)n1
InChIInChI=1S/C25H24ClN5O.C24H23ClN4O.C23H18ClF3N4O.2C23H21ClN4O.CH4/c1-15-14-27-25(29-18-11-12-18)30-23(15)28-16(2)21-13-17-7-6-10-20(26)22(17)24(32)31(21)19-8-4-3-5-9-19;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;2*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;/h3-10,13-14,16,18H,11-12H2,1-2H3,(H2,27,28,29,30);5-14,16H,4H2,1-3H3,(H,26,27,28);3-12,14H,1-2H3,(H,28,29,30);2*4-13,15H,1-3H3,(H,25,26,27);1H4/t2*16-;14-;2*15-;/m00000./s1
InChIKeyFZJNQDLBSPIVHH-MSJAZUSHSA-N
MW2149.60 g/mol
LogP27.99
Rot. Bonds23

About 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

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 (PubChem CID 158187992) has the molecular formula C119H111Cl5F3N21O5 and a molecular weight of 2149.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name8-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
PubChem CID158187992
Molecular FormulaC119H111Cl5F3N21O5
Molecular Weight2149.60 g/mol
Exact Mass2145.75
IUPAC Name8-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
SMILESC.CCc1ncc(C)c(N[C@@H](C)c2cc3cccc(Cl)c3c(=O)n2-c2ccccc2)n1.Cc1cnc(NC2CC2)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.Cc1ncc(C)c(N[C@@H](C)c2cc3cccc(Cl)c3c(=O)n2-c2ccccc2)n1
InChIInChI=1S/C25H24ClN5O.C24H23ClN4O.C23H18ClF3N4O.2C23H21ClN4O.CH4/c1-15-14-27-25(29-18-11-12-18)30-23(15)28-16(2)21-13-17-7-6-10-20(26)22(17)24(32)31(21)19-8-4-3-5-9-19;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;2*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;/h3-10,13-14,16,18H,11-12H2,1-2H3,(H2,27,28,29,30);5-14,16H,4H2,1-3H3,(H,26,27,28);3-12,14H,1-2H3,(H,28,29,30);2*4-13,15H,1-3H3,(H,25,26,27);1H4/t2*16-;14-;2*15-;/m00000./s1
InChIKeyFZJNQDLBSPIVHH-MSJAZUSHSA-N
XLogP27.99
TPSA311.08 Ų
H-Bond Donors6
H-Bond Acceptors26
Rotatable Bonds23
Heavy Atoms153
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002149.60
LogP ≤ 527.99
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1026

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.CCc1ncc(C)c(N[C@@H](C)c2cc3cccc(Cl)c3c(=O)n2-c2ccccc2)n1.Cc1cnc(NC2CC2)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.Cc1ncc(C)c(N[C@@H](C)c2cc3cccc(Cl)c3c(=O)n2-c2ccccc2)n1.
What is the InChIKey of 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?
The InChIKey is FZJNQDLBSPIVHH-MSJAZUSHSA-N. The full InChI is InChI=1S/C25H24ClN5O.C24H23ClN4O.C23H18ClF3N4O.2C23H21ClN4O.CH4/c1-15-14-27-25(29-18-11-12-18)30-23(15)28-16(2)21-13-17-7-6-10-20(26)22(17)24(32)31(21)19-8-4-3-5-9-19;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;2*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;/h3-10,13-14,16,18H,11-12H2,1-2H3,(H2,27,28,29,30);5-14,16H,4H2,1-3H3,(H,26,27,28);3-12,14H,1-2H3,(H,28,29,30);2*4-13,15H,1-3H3,(H,25,26,27);1H4/t2*16-;14-;2*15-;/m00000./s1.
What are the key properties of 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?
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 has a molecular weight of 2149.60 g/mol, XLogP of 27.99, 23 rotatable bonds, 6 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158187992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).