8-chloro-3-[(1S)-1-[[2-(methylamino)pyrido[3,2-d]pyrimidin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-[(2-methylpyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;3-[(1S)-1-[[2-(methylamino)pyrido[3,2-d]pyrimidin-4-yl]amino]ethyl]-8-(2-methylpyrimidin-5-yl)-2-phenylisoquinolin-1-one;3-[(1S)-1-[(2-methylpyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-2-phenyl-8-(1H-pyrrolo[2,3-b]pyridin-5-yl)isoquinolin-1-one

C112H92Cl2N26O4 — CID 158303595

About 8-chloro-3-[(1S)-1-[[2-(methylamino)pyrido[3,2-d]pyrimidin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-[(2-methylpyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;3-[(1S)-1-[[2-(methylamino)pyrido[3,2-d]pyrimidin-4-yl]amino]ethyl]-8-(2-methylpyrimidin-5-yl)-2-phenylisoquinolin-1-one;3-[(1S)-1-[(2-methylpyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-2-phenyl-8-(1H-pyrrolo[2,3-b]pyridin-5-yl)isoquinolin-1-one

8-chloro-3-[(1S)-1-[[2-(methylamino)pyrido[3,2-d]pyrimidin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-[(2-methylpyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;3-[(1S)-1-[[2-(methylamino)pyrido[3,2-d]pyrimidin-4-yl]amino]ethyl]-8-(2-methylpyrimidin-5-yl)-2-phenylisoquinolin-1-one;3-[(1S)-1-[(2-methylpyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-2-phenyl-8-(1H-pyrrolo[2,3-b]pyridin-5-yl)isoquinolin-1-one (PubChem CID 158303595) has the molecular formula C112H92Cl2N26O4 and a molecular weight of 1937.05 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-chloro-3-[(1S)-1-[(2-methylpyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;3-[(1S)-1-[[2-(methylamino)pyrido[3,2-d]pyrimidin-4-yl]amino]ethyl]-8-(2-methylpyrimidin-5-yl)-2-phenylisoquinolin-1-one;3-[(1S)-1-[(2-methylpyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-2-phenyl-8-(1H-pyrrolo[2,3-b]pyridin-5-yl)isoquinolin-1-one.

Molecular Properties

• Compound Name: 8-chloro-3-[(1S)-1-[[2-(methylamino)pyrido[3,2-d]pyrimidin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-[(2-methylpyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;3-[(1S)-1-[[2-(methylamino)pyrido[3,2-d]pyrimidin-4-yl]amino]ethyl]-8-(2-methylpyrimidin-5-yl)-2-phenylisoquinolin-1-one;3-[(1S)-1-[(2-methylpyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-2-phenyl-8-(1H-pyrrolo[2,3-b]pyridin-5-yl)isoquinolin-1-one
• PubChem CID: 158303595
• Molecular Formula: C112H92Cl2N26O4
• Molecular Weight: 1937.05 g/mol
• Exact Mass: 1934.72
• IUPAC Name: 8-chloro-3-[(1S)-1-[[2-(methylamino)pyrido[3,2-d]pyrimidin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-[(2-methylpyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;3-[(1S)-1-[[2-(methylamino)pyrido[3,2-d]pyrimidin-4-yl]amino]ethyl]-8-(2-methylpyrimidin-5-yl)-2-phenylisoquinolin-1-one;3-[(1S)-1-[(2-methylpyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-2-phenyl-8-(1H-pyrrolo[2,3-b]pyridin-5-yl)isoquinolin-1-one
• SMILES: CNc1nc(N[C@@H](C)c2cc3cccc(-c4cnc(C)nc4)c3c(=O)n2-c2ccccc2)c2ncccc2n1.CNc1nc(N[C@@H](C)c2cc3cccc(Cl)c3c(=O)n2-c2ccccc2)c2ncccc2n1.Cc1nc(N[C@@H](C)c2cc3cccc(-c4cnc5[nH]ccc5c4)c3c(=O)n2-c2ccccc2)c2ncccc2n1.Cc1nc(N[C@@H](C)c2cc3cccc(Cl)c3c(=O)n2-c2ccccc2)c2ncccc2n1
• InChI: InChI=1S/C32H25N7O.C30H26N8O.C25H21ClN6O.C25H20ClN5O/c1-19(36-31-29-26(12-7-14-33-29)37-20(2)38-31)27-17-21-8-6-11-25(23-16-22-13-15-34-30(22)35-18-23)28(21)32(40)39(27)24-9-4-3-5-10-24;1-18(35-28-27-24(13-8-14-32-27)36-30(31-3)37-28)25-15-20-9-7-12-23(21-16-33-19(2)34-17-21)26(20)29(39)38(25)22-10-5-4-6-11-22;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;1-15(28-24-23-20(12-7-13-27-23)29-16(2)30-24)21-14-17-8-6-11-19(26)22(17)25(32)31(21)18-9-4-3-5-10-18/h3-19H,1-2H3,(H,34,35)(H,36,37,38);4-18H,1-3H3,(H2,31,35,36,37);3-15H,1-2H3,(H2,27,29,30,31);3-15H,1-2H3,(H,28,29,30)/t19-;18-;2*15-/m0000/s1
• InChIKey: GMUIRXWWFARDPK-YRCHNAIHSA-N
• XLogP: 22.32
• TPSA: 369.32 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 29
• Rotatable Bonds: 20
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1937.05
LogP ≤ 5	22.32
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	29

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-chloro-3-[(1S)-1-[(2-methylpyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;3-[(1S)-1-[[2-(methylamino)pyrido[3,2-d]pyrimidin-4-yl]amino]ethyl]-8-(2-methylpyrimidin-5-yl)-2-phenylisoquinolin-1-one;3-[(1S)-1-[(2-methylpyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-2-phenyl-8-(1H-pyrrolo[2,3-b]pyridin-5-yl)isoquinolin-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-chloro-3-[(1S)-1-[(2-methylpyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;3-[(1S)-1-[[2-(methylamino)pyrido[3,2-d]pyrimidin-4-yl]amino]ethyl]-8-(2-methylpyrimidin-5-yl)-2-phenylisoquinolin-1-one;3-[(1S)-1-[(2-methylpyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-2-phenyl-8-(1H-pyrrolo[2,3-b]pyridin-5-yl)isoquinolin-1-one (CID 158303595) is 8-chloro-3-[(1S)-1-[[2-(methylamino)pyrido[3,2-d]pyrimidin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-[(2-methylpyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;3-[(1S)-1-[[2-(methylamino)pyrido[3,2-d]pyrimidin-4-yl]amino]ethyl]-8-(2-methylpyrimidin-5-yl)-2-phenylisoquinolin-1-one;3-[(1S)-1-[(2-methylpyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-2-phenyl-8-(1H-pyrrolo[2,3-b]pyridin-5-yl)isoquinolin-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-chloro-3-[(1S)-1-[(2-methylpyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;3-[(1S)-1-[[2-(methylamino)pyrido[3,2-d]pyrimidin-4-yl]amino]ethyl]-8-(2-methylpyrimidin-5-yl)-2-phenylisoquinolin-1-one;3-[(1S)-1-[(2-methylpyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-2-phenyl-8-(1H-pyrrolo[2,3-b]pyridin-5-yl)isoquinolin-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-chloro-3-[(1S)-1-[(2-methylpyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;3-[(1S)-1-[[2-(methylamino)pyrido[3,2-d]pyrimidin-4-yl]amino]ethyl]-8-(2-methylpyrimidin-5-yl)-2-phenylisoquinolin-1-one;3-[(1S)-1-[(2-methylpyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-2-phenyl-8-(1H-pyrrolo[2,3-b]pyridin-5-yl)isoquinolin-1-one is CNc1nc(N[C@@H](C)c2cc3cccc(-c4cnc(C)nc4)c3c(=O)n2-c2ccccc2)c2ncccc2n1.CNc1nc(N[C@@H](C)c2cc3cccc(Cl)c3c(=O)n2-c2ccccc2)c2ncccc2n1.Cc1nc(N[C@@H](C)c2cc3cccc(-c4cnc5[nH]ccc5c4)c3c(=O)n2-c2ccccc2)c2ncccc2n1.Cc1nc(N[C@@H](C)c2cc3cccc(Cl)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-chloro-3-[(1S)-1-[(2-methylpyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;3-[(1S)-1-[[2-(methylamino)pyrido[3,2-d]pyrimidin-4-yl]amino]ethyl]-8-(2-methylpyrimidin-5-yl)-2-phenylisoquinolin-1-one;3-[(1S)-1-[(2-methylpyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-2-phenyl-8-(1H-pyrrolo[2,3-b]pyridin-5-yl)isoquinolin-1-one?

The InChIKey is GMUIRXWWFARDPK-YRCHNAIHSA-N. The full InChI is InChI=1S/C32H25N7O.C30H26N8O.C25H21ClN6O.C25H20ClN5O/c1-19(36-31-29-26(12-7-14-33-29)37-20(2)38-31)27-17-21-8-6-11-25(23-16-22-13-15-34-30(22)35-18-23)28(21)32(40)39(27)24-9-4-3-5-10-24;1-18(35-28-27-24(13-8-14-32-27)36-30(31-3)37-28)25-15-20-9-7-12-23(21-16-33-19(2)34-17-21)26(20)29(39)38(25)22-10-5-4-6-11-22;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;1-15(28-24-23-20(12-7-13-27-23)29-16(2)30-24)21-14-17-8-6-11-19(26)22(17)25(32)31(21)18-9-4-3-5-10-18/h3-19H,1-2H3,(H,34,35)(H,36,37,38);4-18H,1-3H3,(H2,31,35,36,37);3-15H,1-2H3,(H2,27,29,30,31);3-15H,1-2H3,(H,28,29,30)/t19-;18-;2*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-chloro-3-[(1S)-1-[(2-methylpyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;3-[(1S)-1-[[2-(methylamino)pyrido[3,2-d]pyrimidin-4-yl]amino]ethyl]-8-(2-methylpyrimidin-5-yl)-2-phenylisoquinolin-1-one;3-[(1S)-1-[(2-methylpyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-2-phenyl-8-(1H-pyrrolo[2,3-b]pyridin-5-yl)isoquinolin-1-one?

8-chloro-3-[(1S)-1-[[2-(methylamino)pyrido[3,2-d]pyrimidin-4-yl]amino]ethyl]-2-phenylisoquinolin-1-one;8-chloro-3-[(1S)-1-[(2-methylpyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;3-[(1S)-1-[[2-(methylamino)pyrido[3,2-d]pyrimidin-4-yl]amino]ethyl]-8-(2-methylpyrimidin-5-yl)-2-phenylisoquinolin-1-one;3-[(1S)-1-[(2-methylpyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-2-phenyl-8-(1H-pyrrolo[2,3-b]pyridin-5-yl)isoquinolin-1-one has a molecular weight of 1937.05 g/mol, XLogP of 22.32, 20 rotatable bonds, 7 hydrogen bond donors, and 29 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-chloro-3-[(1S)-1-[(2-methylpyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-2-phenylisoquinolin-1-one;3-[(1S)-1-[[2-(methylamino)pyrido[3,2-d]pyrimidin-4-yl]amino]ethyl]-8-(2-methylpyrimidin-5-yl)-2-phenylisoquinolin-1-one;3-[(1S)-1-[(2-methylpyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-2-phenyl-8-(1H-pyrrolo[2,3-b]pyridin-5-yl)isoquinolin-1-one is sourced from PubChem (CID 158303595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).