2-amino-4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-N-methylpyrimidine-5-carboxamide;2-amino-4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carboxamide;3-[(1S)-1-[(2-amino-5-chloropyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[(1S)-1-[(6-amino-2-chloropyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[(1S)-1-[[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one

C109H91Cl7F3N27O7 — CID 160554307

IUPAC2-amino-4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-N-methylpyrimidine-5-carboxamide;2-amino-4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carboxamide;3-[(1S)-1-[(2-amino-5-chloropyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[(1S)-1-[(6-amino-2-chloropyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[(1S)-1-[[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one
SMILESCNC(=O)c1cnc(N)nc1N[C@@H](C)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1.C[C@H](Nc1cc(N)nc(Cl)n1)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1.C[C@H](Nc1nc(N)ncc1C(F)(F)F)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1.C[C@H](Nc1nc(N)ncc1C(N)=O)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1.C[C@H](Nc1nc(N)ncc1Cl)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C23H21ClN6O2.C22H17ClF3N5O.C22H19ClN6O2.2C21H17Cl2N5O/c1-13(28-20-16(21(31)26-2)12-27-23(25)29-20)18-11-14-7-6-10-17(24)19(14)22(32)30(18)15-8-4-3-5-9-15;1-12(29-19-15(22(24,25)26)11-28-21(27)30-19)17-10-13-6-5-9-16(23)18(13)20(32)31(17)14-7-3-2-4-8-14;1-12(27-20-15(19(24)30)11-26-22(25)28-20)17-10-13-6-5-9-16(23)18(13)21(31)29(17)14-7-3-2-4-8-14;1-12(26-19-16(23)11-25-21(24)27-19)17-10-13-6-5-9-15(22)18(13)20(29)28(17)14-7-3-2-4-8-14;1-12(25-18-11-17(24)26-21(23)27-18)16-10-13-6-5-9-15(22)19(13)20(29)28(16)14-7-3-2-4-8-14/h3-13H,1-2H3,(H,26,31)(H3,25,27,28,29);2-12H,1H3,(H3,27,28,29,30);2-12H,1H3,(H2,24,30)(H3,25,26,27,28);2*2-12H,1H3,(H3,24,25,26,27)/t13-;4*12-/m00000/s1
InChIKeyQYMBDXBOVLZHQZ-FYDUJNOWSA-N
MW2196.27 g/mol
LogP21.73
Rot. Bonds22

About 2-amino-4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-N-methylpyrimidine-5-carboxamide;2-amino-4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carboxamide;3-[(1S)-1-[(2-amino-5-chloropyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[(1S)-1-[(6-amino-2-chloropyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[(1S)-1-[[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one

2-amino-4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-N-methylpyrimidine-5-carboxamide;2-amino-4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carboxamide;3-[(1S)-1-[(2-amino-5-chloropyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[(1S)-1-[(6-amino-2-chloropyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[(1S)-1-[[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one (PubChem CID 160554307) has the molecular formula C109H91Cl7F3N27O7 and a molecular weight of 2196.27 g/mol. Its IUPAC name is 2-amino-4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-N-methylpyrimidine-5-carboxamide;2-amino-4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carboxamide;3-[(1S)-1-[(2-amino-5-chloropyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[(1S)-1-[(6-amino-2-chloropyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[(1S)-1-[[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one.

Molecular Properties

Compound Name2-amino-4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-N-methylpyrimidine-5-carboxamide;2-amino-4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carboxamide;3-[(1S)-1-[(2-amino-5-chloropyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[(1S)-1-[(6-amino-2-chloropyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[(1S)-1-[[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one
PubChem CID160554307
Molecular FormulaC109H91Cl7F3N27O7
Molecular Weight2196.27 g/mol
Exact Mass2191.54
IUPAC Name2-amino-4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-N-methylpyrimidine-5-carboxamide;2-amino-4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carboxamide;3-[(1S)-1-[(2-amino-5-chloropyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[(1S)-1-[(6-amino-2-chloropyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[(1S)-1-[[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one
SMILESCNC(=O)c1cnc(N)nc1N[C@@H](C)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1.C[C@H](Nc1cc(N)nc(Cl)n1)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1.C[C@H](Nc1nc(N)ncc1C(F)(F)F)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1.C[C@H](Nc1nc(N)ncc1C(N)=O)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1.C[C@H](Nc1nc(N)ncc1Cl)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1
InChIInChI=1S/C23H21ClN6O2.C22H17ClF3N5O.C22H19ClN6O2.2C21H17Cl2N5O/c1-13(28-20-16(21(31)26-2)12-27-23(25)29-20)18-11-14-7-6-10-17(24)19(14)22(32)30(18)15-8-4-3-5-9-15;1-12(29-19-15(22(24,25)26)11-28-21(27)30-19)17-10-13-6-5-9-16(23)18(13)20(32)31(17)14-7-3-2-4-8-14;1-12(27-20-15(19(24)30)11-26-22(25)28-20)17-10-13-6-5-9-16(23)18(13)21(31)29(17)14-7-3-2-4-8-14;1-12(26-19-16(23)11-25-21(24)27-19)17-10-13-6-5-9-15(22)18(13)20(29)28(17)14-7-3-2-4-8-14;1-12(25-18-11-17(24)26-21(23)27-18)16-10-13-6-5-9-15(22)19(13)20(29)28(16)14-7-3-2-4-8-14/h3-13H,1-2H3,(H,26,31)(H3,25,27,28,29);2-12H,1H3,(H3,27,28,29,30);2-12H,1H3,(H2,24,30)(H3,25,26,27,28);2*2-12H,1H3,(H3,24,25,26,27)/t13-;4*12-/m00000/s1
InChIKeyQYMBDXBOVLZHQZ-FYDUJNOWSA-N
XLogP21.73
TPSA501.34 Ų
H-Bond Donors12
H-Bond Acceptors32
Rotatable Bonds22
Heavy Atoms153
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002196.27
LogP ≤ 521.73
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1032

Analyze 2-amino-4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-N-methylpyrimidine-5-carboxamide;2-amino-4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carboxamide;3-[(1S)-1-[(2-amino-5-chloropyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[(1S)-1-[(6-amino-2-chloropyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[(1S)-1-[[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one with MolForge

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Related Compounds

Bosmolisib
CID 134427646
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-[[4-[3-chloro-5-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]methyl]-1-oxo-2-phenyl-N-[(1S)-1-phenylpropyl]isoquinoline-4-carboxamide
CID 25141688
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-(4-propan-2-ylpiperazin-1-yl)quinoline-5-carboxamide
CID 58227985
6-chloro-2-(4-methylpiperazin-1-yl)-N-[2-piperidin-1-yl-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]quinoline-5-carboxamide
CID 58228121
6-chloro-N-[2-(4,4-difluoropiperidin-1-yl)-2-[2-(trifluoromethyl)pyrimidin-5-yl]ethyl]-2-[(3R)-3-(dimethylamino)piperidin-1-yl]quinoline-5-carboxamide
CID 58228213
(4-{1-[5-Chloro-2-(trifluoromethyl)benzyl]-1,2,3,4-tetrahydropyrido[2,3-b]pyrazin-7-yl}phenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 58327814
(3-{1-[5-Chloro-2-(trifluoromethyl)benzyl]-1,2,3,4-tetrahydropyrido[2,3-b]pyrazin-7-yl}phenyl)-(4-pyrimidin-2-ylpiperazin-1-yl)methanone
CID 58327822

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-N-methylpyrimidine-5-carboxamide;2-amino-4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carboxamide;3-[(1S)-1-[(2-amino-5-chloropyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[(1S)-1-[(6-amino-2-chloropyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[(1S)-1-[[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one?
The IUPAC name of 2-amino-4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-N-methylpyrimidine-5-carboxamide;2-amino-4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carboxamide;3-[(1S)-1-[(2-amino-5-chloropyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[(1S)-1-[(6-amino-2-chloropyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[(1S)-1-[[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one (CID 160554307) is 2-amino-4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-N-methylpyrimidine-5-carboxamide;2-amino-4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carboxamide;3-[(1S)-1-[(2-amino-5-chloropyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[(1S)-1-[(6-amino-2-chloropyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[(1S)-1-[[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one.
What is the SMILES notation for 2-amino-4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-N-methylpyrimidine-5-carboxamide;2-amino-4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carboxamide;3-[(1S)-1-[(2-amino-5-chloropyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[(1S)-1-[(6-amino-2-chloropyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[(1S)-1-[[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one?
The canonical SMILES for 2-amino-4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-N-methylpyrimidine-5-carboxamide;2-amino-4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carboxamide;3-[(1S)-1-[(2-amino-5-chloropyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[(1S)-1-[(6-amino-2-chloropyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[(1S)-1-[[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one is CNC(=O)c1cnc(N)nc1N[C@@H](C)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1.C[C@H](Nc1cc(N)nc(Cl)n1)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1.C[C@H](Nc1nc(N)ncc1C(F)(F)F)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1.C[C@H](Nc1nc(N)ncc1C(N)=O)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1.C[C@H](Nc1nc(N)ncc1Cl)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1.
What is the InChIKey of 2-amino-4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-N-methylpyrimidine-5-carboxamide;2-amino-4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carboxamide;3-[(1S)-1-[(2-amino-5-chloropyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[(1S)-1-[(6-amino-2-chloropyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[(1S)-1-[[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one?
The InChIKey is QYMBDXBOVLZHQZ-FYDUJNOWSA-N. The full InChI is InChI=1S/C23H21ClN6O2.C22H17ClF3N5O.C22H19ClN6O2.2C21H17Cl2N5O/c1-13(28-20-16(21(31)26-2)12-27-23(25)29-20)18-11-14-7-6-10-17(24)19(14)22(32)30(18)15-8-4-3-5-9-15;1-12(29-19-15(22(24,25)26)11-28-21(27)30-19)17-10-13-6-5-9-16(23)18(13)20(32)31(17)14-7-3-2-4-8-14;1-12(27-20-15(19(24)30)11-26-22(25)28-20)17-10-13-6-5-9-16(23)18(13)21(31)29(17)14-7-3-2-4-8-14;1-12(26-19-16(23)11-25-21(24)27-19)17-10-13-6-5-9-15(22)18(13)20(29)28(17)14-7-3-2-4-8-14;1-12(25-18-11-17(24)26-21(23)27-18)16-10-13-6-5-9-15(22)19(13)20(29)28(16)14-7-3-2-4-8-14/h3-13H,1-2H3,(H,26,31)(H3,25,27,28,29);2-12H,1H3,(H3,27,28,29,30);2-12H,1H3,(H2,24,30)(H3,25,26,27,28);2*2-12H,1H3,(H3,24,25,26,27)/t13-;4*12-/m00000/s1.
What are the key properties of 2-amino-4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-N-methylpyrimidine-5-carboxamide;2-amino-4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carboxamide;3-[(1S)-1-[(2-amino-5-chloropyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[(1S)-1-[(6-amino-2-chloropyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[(1S)-1-[[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one?
2-amino-4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-N-methylpyrimidine-5-carboxamide;2-amino-4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carboxamide;3-[(1S)-1-[(2-amino-5-chloropyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[(1S)-1-[(6-amino-2-chloropyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[(1S)-1-[[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one has a molecular weight of 2196.27 g/mol, XLogP of 21.73, 22 rotatable bonds, 12 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]-N-methylpyrimidine-5-carboxamide;2-amino-4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carboxamide;3-[(1S)-1-[(2-amino-5-chloropyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[(1S)-1-[(6-amino-2-chloropyrimidin-4-yl)amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one;3-[(1S)-1-[[2-amino-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one is sourced from PubChem (CID 160554307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).