8-chloro-3-[(1S)-1-[[2-(methylamino)pyrido[3,2-d]pyrimidin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one;8-(2-methoxypyrimidin-5-yl)-3-[(1S)-1-[[2-[2-(4-methylphenyl)ethyl]pyrido[3,2-d]pyrimidin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one;8-(methylamino)-3-[(1S)-1-[[2-(methylamino)pyrido[3,2-d]pyrimidin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one;3-[(1S)-1-[(2-methylpyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-8-(2-methyl-1,3-thiazol-5-yl)-2-phenylisoquinolin-1-one

C118H103ClN26O5S — CID 159200964

IUPAC8-chloro-3-[(1S)-1-[[2-(methylamino)pyrido[3,2-d]pyrimidin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one;8-(2-methoxypyrimidin-5-yl)-3-[(1S)-1-[[2-[2-(4-methylphenyl)ethyl]pyrido[3,2-d]pyrimidin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one;8-(methylamino)-3-[(1S)-1-[[2-(methylamino)pyrido[3,2-d]pyrimidin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one;3-[(1S)-1-[(2-methylpyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-8-(2-methyl-1,3-thiazol-5-yl)-2-phenylisoquinolin-1-one
SMILESCNc1nc(N[C@@H](C)c2cc3cccc(Cl)c3c(=O)n2-c2ccccc2)c2ncccc2n1.CNc1nc(N[C@@H](C)c2cc3cccc(NC)c3c(=O)n2-c2ccccc2)c2ncccc2n1.COc1ncc(-c2cccc3cc([C@H](C)Nc4nc(CCc5ccc(C)cc5)nc5cccnc45)n(-c4ccccc4)c(=O)c23)cn1.Cc1nc(N[C@@H](C)c2cc3cccc(-c4cnc(C)s4)c3c(=O)n2-c2ccccc2)c2ncccc2n1
InChIInChI=1S/C38H33N7O2.C29H24N6OS.C26H25N7O.C25H21ClN6O/c1-24-14-16-26(17-15-24)18-19-33-43-31-13-8-20-39-35(31)36(44-33)42-25(2)32-21-27-9-7-12-30(28-22-40-38(47-3)41-23-28)34(27)37(46)45(32)29-10-5-4-6-11-29;1-17(32-28-27-23(13-8-14-30-27)33-18(2)34-28)24-15-20-9-7-12-22(25-16-31-19(3)37-25)26(20)29(36)35(24)21-10-5-4-6-11-21;1-16(30-24-23-20(13-8-14-29-23)31-26(28-3)32-24)21-15-17-9-7-12-19(27-2)22(17)25(34)33(21)18-10-5-4-6-11-18;1-15(29-23-22-19(12-7-13-28-22)30-25(27-2)31-23)20-14-16-8-6-11-18(26)21(16)24(33)32(20)17-9-4-3-5-10-17/h4-17,20-23,25H,18-19H2,1-3H3,(H,42,43,44);4-17H,1-3H3,(H,32,33,34);4-16,27H,1-3H3,(H2,28,30,31,32);3-15H,1-2H3,(H2,27,29,30,31)/t25-;17-;16-;15-/m0000/s1
InChIKeyKPGZRHAFELXVLC-JJMIHEHVSA-N
MW2032.82 g/mol
LogP23.09
Rot. Bonds25

About 8-chloro-3-[(1S)-1-[[2-(methylamino)pyrido[3,2-d]pyrimidin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one;8-(2-methoxypyrimidin-5-yl)-3-[(1S)-1-[[2-[2-(4-methylphenyl)ethyl]pyrido[3,2-d]pyrimidin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one;8-(methylamino)-3-[(1S)-1-[[2-(methylamino)pyrido[3,2-d]pyrimidin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one;3-[(1S)-1-[(2-methylpyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-8-(2-methyl-1,3-thiazol-5-yl)-2-phenylisoquinolin-1-one

8-chloro-3-[(1S)-1-[[2-(methylamino)pyrido[3,2-d]pyrimidin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one;8-(2-methoxypyrimidin-5-yl)-3-[(1S)-1-[[2-[2-(4-methylphenyl)ethyl]pyrido[3,2-d]pyrimidin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one;8-(methylamino)-3-[(1S)-1-[[2-(methylamino)pyrido[3,2-d]pyrimidin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one;3-[(1S)-1-[(2-methylpyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-8-(2-methyl-1,3-thiazol-5-yl)-2-phenylisoquinolin-1-one (PubChem CID 159200964) has the molecular formula C118H103ClN26O5S and a molecular weight of 2032.82 g/mol. Its IUPAC name is 8-chloro-3-[(1S)-1-[[2-(methylamino)pyrido[3,2-d]pyrimidin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one;8-(2-methoxypyrimidin-5-yl)-3-[(1S)-1-[[2-[2-(4-methylphenyl)ethyl]pyrido[3,2-d]pyrimidin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one;8-(methylamino)-3-[(1S)-1-[[2-(methylamino)pyrido[3,2-d]pyrimidin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one;3-[(1S)-1-[(2-methylpyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-8-(2-methyl-1,3-thiazol-5-yl)-2-phenylisoquinolin-1-one.

Molecular Properties

Compound Name8-chloro-3-[(1S)-1-[[2-(methylamino)pyrido[3,2-d]pyrimidin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one;8-(2-methoxypyrimidin-5-yl)-3-[(1S)-1-[[2-[2-(4-methylphenyl)ethyl]pyrido[3,2-d]pyrimidin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one;8-(methylamino)-3-[(1S)-1-[[2-(methylamino)pyrido[3,2-d]pyrimidin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one;3-[(1S)-1-[(2-methylpyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-8-(2-methyl-1,3-thiazol-5-yl)-2-phenylisoquinolin-1-one
PubChem CID159200964
Molecular FormulaC118H103ClN26O5S
Molecular Weight2032.82 g/mol
Exact Mass2030.80
IUPAC Name8-chloro-3-[(1S)-1-[[2-(methylamino)pyrido[3,2-d]pyrimidin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one;8-(2-methoxypyrimidin-5-yl)-3-[(1S)-1-[[2-[2-(4-methylphenyl)ethyl]pyrido[3,2-d]pyrimidin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one;8-(methylamino)-3-[(1S)-1-[[2-(methylamino)pyrido[3,2-d]pyrimidin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one;3-[(1S)-1-[(2-methylpyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-8-(2-methyl-1,3-thiazol-5-yl)-2-phenylisoquinolin-1-one
SMILESCNc1nc(N[C@@H](C)c2cc3cccc(Cl)c3c(=O)n2-c2ccccc2)c2ncccc2n1.CNc1nc(N[C@@H](C)c2cc3cccc(NC)c3c(=O)n2-c2ccccc2)c2ncccc2n1.COc1ncc(-c2cccc3cc([C@H](C)Nc4nc(CCc5ccc(C)cc5)nc5cccnc45)n(-c4ccccc4)c(=O)c23)cn1.Cc1nc(N[C@@H](C)c2cc3cccc(-c4cnc(C)s4)c3c(=O)n2-c2ccccc2)c2ncccc2n1
InChIInChI=1S/C38H33N7O2.C29H24N6OS.C26H25N7O.C25H21ClN6O/c1-24-14-16-26(17-15-24)18-19-33-43-31-13-8-20-39-35(31)36(44-33)42-25(2)32-21-27-9-7-12-30(28-22-40-38(47-3)41-23-28)34(27)37(46)45(32)29-10-5-4-6-11-29;1-17(32-28-27-23(13-8-14-30-27)33-18(2)34-28)24-15-20-9-7-12-22(25-16-31-19(3)37-25)26(20)29(36)35(24)21-10-5-4-6-11-21;1-16(30-24-23-20(13-8-14-29-23)31-26(28-3)32-24)21-15-17-9-7-12-19(27-2)22(17)25(34)33(21)18-10-5-4-6-11-18;1-15(29-23-22-19(12-7-13-28-22)30-25(27-2)31-23)20-14-16-8-6-11-18(26)21(16)24(33)32(20)17-9-4-3-5-10-17/h4-17,20-23,25H,18-19H2,1-3H3,(H,42,43,44);4-17H,1-3H3,(H,32,33,34);4-16,27H,1-3H3,(H2,28,30,31,32);3-15H,1-2H3,(H2,27,29,30,31)/t25-;17-;16-;15-/m0000/s1
InChIKeyKPGZRHAFELXVLC-JJMIHEHVSA-N
XLogP23.09
TPSA374.79 Ų
H-Bond Donors7
H-Bond Acceptors32
Rotatable Bonds25
Heavy Atoms151
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002032.82
LogP ≤ 523.09
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1032

Analyze 8-chloro-3-[(1S)-1-[[2-(methylamino)pyrido[3,2-d]pyrimidin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one;8-(2-methoxypyrimidin-5-yl)-3-[(1S)-1-[[2-[2-(4-methylphenyl)ethyl]pyrido[3,2-d]pyrimidin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one;8-(methylamino)-3-[(1S)-1-[[2-(methylamino)pyrido[3,2-d]pyrimidin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one;3-[(1S)-1-[(2-methylpyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-8-(2-methyl-1,3-thiazol-5-yl)-2-phenylisoquinolin-1-one with MolForge

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Related Compounds

3-[(1S)-1-[(2-methylpyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-2-phenyl-8-quinolin-3-ylisoquinolin-1-one
CID 71242391
3-[1-[[2-amino-5-(2-methyl-1,3-thiazol-5-yl)pyrimidin-4-yl]amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one
CID 78060360
3-[1-[(2-aminopyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-8-(5-methyl-3-pyridinyl)-2-phenylisoquinolin-1-one
CID 78043144
4-[[(1S)-1-[8-(2-methoxypyrimidin-5-yl)-1-oxo-2-phenylisoquinolin-3-yl]ethyl]amino]-2-methylpyrimidine-5-carboxamide
CID 71274289
2-[(1S)-1-[(2-methylpyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-5-(2-methylpyrimidin-5-yl)-3-phenylquinazolin-4-one
CID 71242394
8-(2-methylpyrimidin-5-yl)-2-phenyl-3-[(1S)-1-([1,3]thiazolo[4,5-c]pyridin-4-ylamino)ethyl]isoquinolin-1-one
CID 71241477
3-[1-[(2-aminopyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-2-phenyl-8-(1H-pyrrolo[2,3-b]pyridin-5-yl)isoquinolin-1-one
CID 78043105
2-(3-fluorophenyl)-3-[1-[(2-methoxypyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-8-(trifluoromethyl)isoquinolin-1-one
CID 78043079
8-(1-methyl-6-oxo-3-pyridinyl)-2-phenyl-3-[(1S)-1-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]isoquinolin-1-one
CID 71232799
3-[(1S)-1-[[5-chloro-2-(methylamino)pyrimidin-4-yl]amino]ethyl]-8-methyl-2-phenylisoquinolin-1-one
CID 58008798
3-[(1S)-1-[(6-amino-5-isocyanopyrimidin-4-yl)amino]ethyl]-8-(2-methoxypyrimidin-5-yl)-2-phenylisoquinolin-1-one
CID 123260550
8-(2-methoxy-1,3-thiazol-5-yl)-2-phenyl-3-[1-([1,3]thiazolo[5,4-d]pyrimidin-7-ylamino)ethyl]isoquinolin-1-one
CID 78044017

Frequently Asked Questions

What is the IUPAC name of 8-chloro-3-[(1S)-1-[[2-(methylamino)pyrido[3,2-d]pyrimidin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one;8-(2-methoxypyrimidin-5-yl)-3-[(1S)-1-[[2-[2-(4-methylphenyl)ethyl]pyrido[3,2-d]pyrimidin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one;8-(methylamino)-3-[(1S)-1-[[2-(methylamino)pyrido[3,2-d]pyrimidin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one;3-[(1S)-1-[(2-methylpyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-8-(2-methyl-1,3-thiazol-5-yl)-2-phenylisoquinolin-1-one?
The IUPAC name of 8-chloro-3-[(1S)-1-[[2-(methylamino)pyrido[3,2-d]pyrimidin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one;8-(2-methoxypyrimidin-5-yl)-3-[(1S)-1-[[2-[2-(4-methylphenyl)ethyl]pyrido[3,2-d]pyrimidin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one;8-(methylamino)-3-[(1S)-1-[[2-(methylamino)pyrido[3,2-d]pyrimidin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one;3-[(1S)-1-[(2-methylpyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-8-(2-methyl-1,3-thiazol-5-yl)-2-phenylisoquinolin-1-one (CID 159200964) is 8-chloro-3-[(1S)-1-[[2-(methylamino)pyrido[3,2-d]pyrimidin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one;8-(2-methoxypyrimidin-5-yl)-3-[(1S)-1-[[2-[2-(4-methylphenyl)ethyl]pyrido[3,2-d]pyrimidin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one;8-(methylamino)-3-[(1S)-1-[[2-(methylamino)pyrido[3,2-d]pyrimidin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one;3-[(1S)-1-[(2-methylpyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-8-(2-methyl-1,3-thiazol-5-yl)-2-phenylisoquinolin-1-one.
What is the SMILES notation for 8-chloro-3-[(1S)-1-[[2-(methylamino)pyrido[3,2-d]pyrimidin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one;8-(2-methoxypyrimidin-5-yl)-3-[(1S)-1-[[2-[2-(4-methylphenyl)ethyl]pyrido[3,2-d]pyrimidin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one;8-(methylamino)-3-[(1S)-1-[[2-(methylamino)pyrido[3,2-d]pyrimidin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one;3-[(1S)-1-[(2-methylpyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-8-(2-methyl-1,3-thiazol-5-yl)-2-phenylisoquinolin-1-one?
The canonical SMILES for 8-chloro-3-[(1S)-1-[[2-(methylamino)pyrido[3,2-d]pyrimidin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one;8-(2-methoxypyrimidin-5-yl)-3-[(1S)-1-[[2-[2-(4-methylphenyl)ethyl]pyrido[3,2-d]pyrimidin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one;8-(methylamino)-3-[(1S)-1-[[2-(methylamino)pyrido[3,2-d]pyrimidin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one;3-[(1S)-1-[(2-methylpyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-8-(2-methyl-1,3-thiazol-5-yl)-2-phenylisoquinolin-1-one is CNc1nc(N[C@@H](C)c2cc3cccc(Cl)c3c(=O)n2-c2ccccc2)c2ncccc2n1.CNc1nc(N[C@@H](C)c2cc3cccc(NC)c3c(=O)n2-c2ccccc2)c2ncccc2n1.COc1ncc(-c2cccc3cc([C@H](C)Nc4nc(CCc5ccc(C)cc5)nc5cccnc45)n(-c4ccccc4)c(=O)c23)cn1.Cc1nc(N[C@@H](C)c2cc3cccc(-c4cnc(C)s4)c3c(=O)n2-c2ccccc2)c2ncccc2n1.
What is the InChIKey of 8-chloro-3-[(1S)-1-[[2-(methylamino)pyrido[3,2-d]pyrimidin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one;8-(2-methoxypyrimidin-5-yl)-3-[(1S)-1-[[2-[2-(4-methylphenyl)ethyl]pyrido[3,2-d]pyrimidin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one;8-(methylamino)-3-[(1S)-1-[[2-(methylamino)pyrido[3,2-d]pyrimidin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one;3-[(1S)-1-[(2-methylpyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-8-(2-methyl-1,3-thiazol-5-yl)-2-phenylisoquinolin-1-one?
The InChIKey is KPGZRHAFELXVLC-JJMIHEHVSA-N. The full InChI is InChI=1S/C38H33N7O2.C29H24N6OS.C26H25N7O.C25H21ClN6O/c1-24-14-16-26(17-15-24)18-19-33-43-31-13-8-20-39-35(31)36(44-33)42-25(2)32-21-27-9-7-12-30(28-22-40-38(47-3)41-23-28)34(27)37(46)45(32)29-10-5-4-6-11-29;1-17(32-28-27-23(13-8-14-30-27)33-18(2)34-28)24-15-20-9-7-12-22(25-16-31-19(3)37-25)26(20)29(36)35(24)21-10-5-4-6-11-21;1-16(30-24-23-20(13-8-14-29-23)31-26(28-3)32-24)21-15-17-9-7-12-19(27-2)22(17)25(34)33(21)18-10-5-4-6-11-18;1-15(29-23-22-19(12-7-13-28-22)30-25(27-2)31-23)20-14-16-8-6-11-18(26)21(16)24(33)32(20)17-9-4-3-5-10-17/h4-17,20-23,25H,18-19H2,1-3H3,(H,42,43,44);4-17H,1-3H3,(H,32,33,34);4-16,27H,1-3H3,(H2,28,30,31,32);3-15H,1-2H3,(H2,27,29,30,31)/t25-;17-;16-;15-/m0000/s1.
What are the key properties of 8-chloro-3-[(1S)-1-[[2-(methylamino)pyrido[3,2-d]pyrimidin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one;8-(2-methoxypyrimidin-5-yl)-3-[(1S)-1-[[2-[2-(4-methylphenyl)ethyl]pyrido[3,2-d]pyrimidin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one;8-(methylamino)-3-[(1S)-1-[[2-(methylamino)pyrido[3,2-d]pyrimidin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one;3-[(1S)-1-[(2-methylpyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-8-(2-methyl-1,3-thiazol-5-yl)-2-phenylisoquinolin-1-one?
8-chloro-3-[(1S)-1-[[2-(methylamino)pyrido[3,2-d]pyrimidin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one;8-(2-methoxypyrimidin-5-yl)-3-[(1S)-1-[[2-[2-(4-methylphenyl)ethyl]pyrido[3,2-d]pyrimidin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one;8-(methylamino)-3-[(1S)-1-[[2-(methylamino)pyrido[3,2-d]pyrimidin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one;3-[(1S)-1-[(2-methylpyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-8-(2-methyl-1,3-thiazol-5-yl)-2-phenylisoquinolin-1-one has a molecular weight of 2032.82 g/mol, XLogP of 23.09, 25 rotatable bonds, 7 hydrogen bond donors, and 32 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-3-[(1S)-1-[[2-(methylamino)pyrido[3,2-d]pyrimidin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one;8-(2-methoxypyrimidin-5-yl)-3-[(1S)-1-[[2-[2-(4-methylphenyl)ethyl]pyrido[3,2-d]pyrimidin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one;8-(methylamino)-3-[(1S)-1-[[2-(methylamino)pyrido[3,2-d]pyrimidin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one;3-[(1S)-1-[(2-methylpyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-8-(2-methyl-1,3-thiazol-5-yl)-2-phenylisoquinolin-1-one is sourced from PubChem (CID 159200964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).