3-[(1S)-1-[(2-aminopyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-2-(3-methylphenyl)-8-(1-methylpyrazol-4-yl)isoquinolin-1-one;3-[(1S)-1-[(2-aminopyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;3-[(1S)-1-[(2-chloropyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)isoquinolin-1-one;3-[(1S)-1-[(2-chloropyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-2-(3-methylphenyl)-8-(1-methylpyrazol-4-yl)isoquinolin-1-one

C111H96Cl2N30O4 — CID 158668110

About 3-[(1S)-1-[(2-aminopyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-2-(3-methylphenyl)-8-(1-methylpyrazol-4-yl)isoquinolin-1-one;3-[(1S)-1-[(2-aminopyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;3-[(1S)-1-[(2-chloropyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)isoquinolin-1-one;3-[(1S)-1-[(2-chloropyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-2-(3-methylphenyl)-8-(1-methylpyrazol-4-yl)isoquinolin-1-one

3-[(1S)-1-[(2-aminopyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-2-(3-methylphenyl)-8-(1-methylpyrazol-4-yl)isoquinolin-1-one;3-[(1S)-1-[(2-aminopyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;3-[(1S)-1-[(2-chloropyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)isoquinolin-1-one;3-[(1S)-1-[(2-chloropyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-2-(3-methylphenyl)-8-(1-methylpyrazol-4-yl)isoquinolin-1-one (PubChem CID 158668110) has the molecular formula C111H96Cl2N30O4 and a molecular weight of 1985.10 g/mol. Its IUPAC name is 3-[(1S)-1-[(2-aminopyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-2-(3-methylphenyl)-8-(1-methylpyrazol-4-yl)isoquinolin-1-one;3-[(1S)-1-[(2-aminopyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;3-[(1S)-1-[(2-chloropyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)isoquinolin-1-one;3-[(1S)-1-[(2-chloropyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-2-(3-methylphenyl)-8-(1-methylpyrazol-4-yl)isoquinolin-1-one.

Molecular Properties

• Compound Name: 3-[(1S)-1-[(2-aminopyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-2-(3-methylphenyl)-8-(1-methylpyrazol-4-yl)isoquinolin-1-one;3-[(1S)-1-[(2-aminopyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;3-[(1S)-1-[(2-chloropyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)isoquinolin-1-one;3-[(1S)-1-[(2-chloropyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-2-(3-methylphenyl)-8-(1-methylpyrazol-4-yl)isoquinolin-1-one
• PubChem CID: 158668110
• Molecular Formula: C111H96Cl2N30O4
• Molecular Weight: 1985.10 g/mol
• Exact Mass: 1982.76
• IUPAC Name: 3-[(1S)-1-[(2-aminopyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-2-(3-methylphenyl)-8-(1-methylpyrazol-4-yl)isoquinolin-1-one;3-[(1S)-1-[(2-aminopyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;3-[(1S)-1-[(2-chloropyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)isoquinolin-1-one;3-[(1S)-1-[(2-chloropyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-2-(3-methylphenyl)-8-(1-methylpyrazol-4-yl)isoquinolin-1-one
• SMILES: C[C@H](Nc1nc(Cl)nc2cccnc12)c1cc2cccc(-c3cnn(C)c3)c2c(=O)n1C1CC1.C[C@H](Nc1nc(N)nc2cccnc12)c1cc2cccc(-c3cnn(C)c3)c2c(=O)n1-c1ccccc1.Cc1cccc(-n2c([C@H](C)Nc3nc(Cl)nc4cccnc34)cc3cccc(-c4cnn(C)c4)c3c2=O)c1.Cc1cccc(-n2c([C@H](C)Nc3nc(N)nc4cccnc34)cc3cccc(-c4cnn(C)c4)c3c2=O)c1
• InChI: InChI=1S/C29H24ClN7O.C29H26N8O.C28H24N8O.C25H22ClN7O/c2*1-17-7-4-9-21(13-17)37-24(18(2)33-27-26-23(11-6-12-31-26)34-29(30)35-27)14-19-8-5-10-22(25(19)28(37)38)20-15-32-36(3)16-20;1-17(32-26-25-22(12-7-13-30-25)33-28(29)34-26)23-14-18-8-6-11-21(19-15-31-35(2)16-19)24(18)27(37)36(23)20-9-4-3-5-10-20;1-14(29-23-22-19(7-4-10-27-22)30-25(26)31-23)20-11-15-5-3-6-18(16-12-28-32(2)13-16)21(15)24(34)33(20)17-8-9-17/h4-16,18H,1-3H3,(H,33,34,35);4-16,18H,1-3H3,(H3,30,33,34,35);3-17H,1-2H3,(H3,29,32,33,34);3-7,10-14,17H,8-9H2,1-2H3,(H,29,30,31)/t2*18-;17-;14-/m0000/s1
• InChIKey: IDPOBUVANNIGAC-PYNXLIGOSA-N
• XLogP: 20.04
• TPSA: 414.12 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 34
• Rotatable Bonds: 20
• Heavy Atoms: 147
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1985.10
LogP ≤ 5	20.04
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	34

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-[(2-aminopyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-2-(3-methylphenyl)-8-(1-methylpyrazol-4-yl)isoquinolin-1-one;3-[(1S)-1-[(2-aminopyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;3-[(1S)-1-[(2-chloropyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)isoquinolin-1-one;3-[(1S)-1-[(2-chloropyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-2-(3-methylphenyl)-8-(1-methylpyrazol-4-yl)isoquinolin-1-one?

The IUPAC name of 3-[(1S)-1-[(2-aminopyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-2-(3-methylphenyl)-8-(1-methylpyrazol-4-yl)isoquinolin-1-one;3-[(1S)-1-[(2-aminopyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;3-[(1S)-1-[(2-chloropyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)isoquinolin-1-one;3-[(1S)-1-[(2-chloropyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-2-(3-methylphenyl)-8-(1-methylpyrazol-4-yl)isoquinolin-1-one (CID 158668110) is 3-[(1S)-1-[(2-aminopyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-2-(3-methylphenyl)-8-(1-methylpyrazol-4-yl)isoquinolin-1-one;3-[(1S)-1-[(2-aminopyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;3-[(1S)-1-[(2-chloropyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)isoquinolin-1-one;3-[(1S)-1-[(2-chloropyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-2-(3-methylphenyl)-8-(1-methylpyrazol-4-yl)isoquinolin-1-one.

What is the SMILES notation for 3-[(1S)-1-[(2-aminopyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-2-(3-methylphenyl)-8-(1-methylpyrazol-4-yl)isoquinolin-1-one;3-[(1S)-1-[(2-aminopyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;3-[(1S)-1-[(2-chloropyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)isoquinolin-1-one;3-[(1S)-1-[(2-chloropyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-2-(3-methylphenyl)-8-(1-methylpyrazol-4-yl)isoquinolin-1-one?

The canonical SMILES for 3-[(1S)-1-[(2-aminopyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-2-(3-methylphenyl)-8-(1-methylpyrazol-4-yl)isoquinolin-1-one;3-[(1S)-1-[(2-aminopyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;3-[(1S)-1-[(2-chloropyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)isoquinolin-1-one;3-[(1S)-1-[(2-chloropyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-2-(3-methylphenyl)-8-(1-methylpyrazol-4-yl)isoquinolin-1-one is C[C@H](Nc1nc(Cl)nc2cccnc12)c1cc2cccc(-c3cnn(C)c3)c2c(=O)n1C1CC1.C[C@H](Nc1nc(N)nc2cccnc12)c1cc2cccc(-c3cnn(C)c3)c2c(=O)n1-c1ccccc1.Cc1cccc(-n2c([C@H](C)Nc3nc(Cl)nc4cccnc34)cc3cccc(-c4cnn(C)c4)c3c2=O)c1.Cc1cccc(-n2c([C@H](C)Nc3nc(N)nc4cccnc34)cc3cccc(-c4cnn(C)c4)c3c2=O)c1.

What is the InChIKey of 3-[(1S)-1-[(2-aminopyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-2-(3-methylphenyl)-8-(1-methylpyrazol-4-yl)isoquinolin-1-one;3-[(1S)-1-[(2-aminopyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;3-[(1S)-1-[(2-chloropyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)isoquinolin-1-one;3-[(1S)-1-[(2-chloropyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-2-(3-methylphenyl)-8-(1-methylpyrazol-4-yl)isoquinolin-1-one?

The InChIKey is IDPOBUVANNIGAC-PYNXLIGOSA-N. The full InChI is InChI=1S/C29H24ClN7O.C29H26N8O.C28H24N8O.C25H22ClN7O/c2*1-17-7-4-9-21(13-17)37-24(18(2)33-27-26-23(11-6-12-31-26)34-29(30)35-27)14-19-8-5-10-22(25(19)28(37)38)20-15-32-36(3)16-20;1-17(32-26-25-22(12-7-13-30-25)33-28(29)34-26)23-14-18-8-6-11-21(19-15-31-35(2)16-19)24(18)27(37)36(23)20-9-4-3-5-10-20;1-14(29-23-22-19(7-4-10-27-22)30-25(26)31-23)20-11-15-5-3-6-18(16-12-28-32(2)13-16)21(15)24(34)33(20)17-8-9-17/h4-16,18H,1-3H3,(H,33,34,35);4-16,18H,1-3H3,(H3,30,33,34,35);3-17H,1-2H3,(H3,29,32,33,34);3-7,10-14,17H,8-9H2,1-2H3,(H,29,30,31)/t2*18-;17-;14-/m0000/s1.

What are the key properties of 3-[(1S)-1-[(2-aminopyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-2-(3-methylphenyl)-8-(1-methylpyrazol-4-yl)isoquinolin-1-one;3-[(1S)-1-[(2-aminopyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;3-[(1S)-1-[(2-chloropyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)isoquinolin-1-one;3-[(1S)-1-[(2-chloropyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-2-(3-methylphenyl)-8-(1-methylpyrazol-4-yl)isoquinolin-1-one?

3-[(1S)-1-[(2-aminopyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-2-(3-methylphenyl)-8-(1-methylpyrazol-4-yl)isoquinolin-1-one;3-[(1S)-1-[(2-aminopyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;3-[(1S)-1-[(2-chloropyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)isoquinolin-1-one;3-[(1S)-1-[(2-chloropyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-2-(3-methylphenyl)-8-(1-methylpyrazol-4-yl)isoquinolin-1-one has a molecular weight of 1985.10 g/mol, XLogP of 20.04, 20 rotatable bonds, 6 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1S)-1-[(2-aminopyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-2-(3-methylphenyl)-8-(1-methylpyrazol-4-yl)isoquinolin-1-one;3-[(1S)-1-[(2-aminopyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-8-(1-methylpyrazol-4-yl)-2-phenylisoquinolin-1-one;3-[(1S)-1-[(2-chloropyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-2-cyclopropyl-8-(1-methylpyrazol-4-yl)isoquinolin-1-one;3-[(1S)-1-[(2-chloropyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-2-(3-methylphenyl)-8-(1-methylpyrazol-4-yl)isoquinolin-1-one is sourced from PubChem (CID 158668110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).