2-amino-4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile;2-amino-4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carboxamide;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

C87H70Cl5F3N22O5 — CID 158687482

IUPAC2-amino-4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile;2-amino-4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carboxamide;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
SMILESC[C@H](Nc1cc(N)nc(Cl)n1)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1.C[C@H](Nc1nc(N)ncc1C#N)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
InChIInChI=1S/C22H17ClF3N5O.C22H19ClN6O2.C22H17ClN6O.C21H17Cl2N5O/c1-12(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;1-13(27-20-15(11-24)12-26-22(25)28-20)18-10-14-6-5-9-17(23)19(14)21(30)29(18)16-7-3-2-4-8-16;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/h2-12H,1H3,(H3,27,28,29,30);2-12H,1H3,(H2,24,30)(H3,25,26,27,28);2-10,12-13H,1H3,(H3,25,26,27,28);2-12H,1H3,(H3,24,25,26,27)/t2*12-;13-;12-/m0000/s1
InChIKeyIFXPTFLRPIUADN-AVVMQUNDSA-N
MW1737.92 g/mol
LogP17.40
Rot. Bonds17

About 2-amino-4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile;2-amino-4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carboxamide;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]pyrimidine-5-carbonitrile;2-amino-4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carboxamide;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 158687482) has the molecular formula C87H70Cl5F3N22O5 and a molecular weight of 1737.92 g/mol. Its IUPAC name is 2-amino-4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile;2-amino-4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carboxamide;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]pyrimidine-5-carbonitrile;2-amino-4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carboxamide;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 CID158687482
Molecular FormulaC87H70Cl5F3N22O5
Molecular Weight1737.92 g/mol
Exact Mass1734.43
IUPAC Name2-amino-4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile;2-amino-4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carboxamide;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
SMILESC[C@H](Nc1cc(N)nc(Cl)n1)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1.C[C@H](Nc1nc(N)ncc1C#N)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
InChIInChI=1S/C22H17ClF3N5O.C22H19ClN6O2.C22H17ClN6O.C21H17Cl2N5O/c1-12(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;1-13(27-20-15(11-24)12-26-22(25)28-20)18-10-14-6-5-9-17(23)19(14)21(30)29(18)16-7-3-2-4-8-16;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/h2-12H,1H3,(H3,27,28,29,30);2-12H,1H3,(H2,24,30)(H3,25,26,27,28);2-10,12-13H,1H3,(H3,25,26,27,28);2-12H,1H3,(H3,24,25,26,27)/t2*12-;13-;12-/m0000/s1
InChIKeyIFXPTFLRPIUADN-AVVMQUNDSA-N
XLogP17.40
TPSA410.20 Ų
H-Bond Donors9
H-Bond Acceptors26
Rotatable Bonds17
Heavy Atoms122
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001737.92
LogP ≤ 517.40
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1026

Analyze 2-amino-4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile;2-amino-4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carboxamide;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

2,4-diamino-6-[[(1S)-1-[5-chloro-4-oxo-3-[5-(trifluoromethyl)pyridin-3-yl]quinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 86763202
Bosmolisib
CID 134427646
2,4-diamino-6-[[(1S)-1-[5-chloro-3-[5-(difluoromethyl)pyridin-3-yl]-4-oxoquinazolin-2-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 86763234
(S)-1-(3-(2-(1-((6-amino-5-cyanopyrimidin-4-yl)amino)ethyl)-5-chloro-4-oxoquinazolin-3(4H)-yl)phenyl)-3-(2-chlorophenyl)urea
CID 118571654
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
8-chloro-3-[(1S)-1-[(5-methylpyrimidin-4-yl)amino]ethyl]-2-[3-(trifluoromethyl)phenyl]isoquinolin-1-one
CID 71235929
3-[(1S)-1-[[2-amino-5-(3,3-difluoroazetidine-1-carbonyl)pyrimidin-4-yl]amino]ethyl]-8-chloro-2-phenylisoquinolin-1-one
CID 71274075
2-amino-4-[[(1S)-1-[8-chloro-2-(3-fluorophenyl)-1-oxoisoquinolin-3-yl]ethyl]amino]pyrimidine-5-carbonitrile
CID 71275956

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile;2-amino-4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carboxamide;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]pyrimidine-5-carbonitrile;2-amino-4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carboxamide;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 158687482) is 2-amino-4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile;2-amino-4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carboxamide;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]pyrimidine-5-carbonitrile;2-amino-4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carboxamide;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]pyrimidine-5-carbonitrile;2-amino-4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carboxamide;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 C[C@H](Nc1cc(N)nc(Cl)n1)c1cc2cccc(Cl)c2c(=O)n1-c1ccccc1.C[C@H](Nc1nc(N)ncc1C#N)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.
What is the InChIKey of 2-amino-4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile;2-amino-4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carboxamide;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 IFXPTFLRPIUADN-AVVMQUNDSA-N. The full InChI is InChI=1S/C22H17ClF3N5O.C22H19ClN6O2.C22H17ClN6O.C21H17Cl2N5O/c1-12(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;1-13(27-20-15(11-24)12-26-22(25)28-20)18-10-14-6-5-9-17(23)19(14)21(30)29(18)16-7-3-2-4-8-16;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/h2-12H,1H3,(H3,27,28,29,30);2-12H,1H3,(H2,24,30)(H3,25,26,27,28);2-10,12-13H,1H3,(H3,25,26,27,28);2-12H,1H3,(H3,24,25,26,27)/t2*12-;13-;12-/m0000/s1.
What are the key properties of 2-amino-4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carbonitrile;2-amino-4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carboxamide;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]pyrimidine-5-carbonitrile;2-amino-4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carboxamide;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 1737.92 g/mol, XLogP of 17.40, 17 rotatable bonds, 9 hydrogen bond donors, and 26 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]pyrimidine-5-carbonitrile;2-amino-4-[[(1S)-1-(8-chloro-1-oxo-2-phenylisoquinolin-3-yl)ethyl]amino]pyrimidine-5-carboxamide;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 158687482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).