3-(2-chloro-6-methylphenyl)-1-(5-methoxy-2-pyridinyl)-7-[[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2-chloro-6-methylphenyl)-1-(5-methoxy-2-pyridinyl)-7-[(6-piperidin-1-yl-3-pyridinyl)methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dimethylphenyl)-1-(5-methoxy-2-pyridinyl)-7-[[5-(4-methylpiperidin-1-yl)-2-pyridinyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dimethylphenyl)-1-(5-methoxy-2-pyridinyl)-7-[(6-piperidin-1-yl-3-pyridinyl)methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one

C125H132Cl2N28O8 — CID 158352214

About 3-(2-chloro-6-methylphenyl)-1-(5-methoxy-2-pyridinyl)-7-[[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2-chloro-6-methylphenyl)-1-(5-methoxy-2-pyridinyl)-7-[(6-piperidin-1-yl-3-pyridinyl)methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dimethylphenyl)-1-(5-methoxy-2-pyridinyl)-7-[[5-(4-methylpiperidin-1-yl)-2-pyridinyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dimethylphenyl)-1-(5-methoxy-2-pyridinyl)-7-[(6-piperidin-1-yl-3-pyridinyl)methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one

3-(2-chloro-6-methylphenyl)-1-(5-methoxy-2-pyridinyl)-7-[[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2-chloro-6-methylphenyl)-1-(5-methoxy-2-pyridinyl)-7-[(6-piperidin-1-yl-3-pyridinyl)methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dimethylphenyl)-1-(5-methoxy-2-pyridinyl)-7-[[5-(4-methylpiperidin-1-yl)-2-pyridinyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dimethylphenyl)-1-(5-methoxy-2-pyridinyl)-7-[(6-piperidin-1-yl-3-pyridinyl)methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one (PubChem CID 158352214) has the molecular formula C125H132Cl2N28O8 and a molecular weight of 2225.52 g/mol. Its IUPAC name is 3-(2-chloro-6-methylphenyl)-1-(5-methoxy-2-pyridinyl)-7-[[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2-chloro-6-methylphenyl)-1-(5-methoxy-2-pyridinyl)-7-[(6-piperidin-1-yl-3-pyridinyl)methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dimethylphenyl)-1-(5-methoxy-2-pyridinyl)-7-[[5-(4-methylpiperidin-1-yl)-2-pyridinyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dimethylphenyl)-1-(5-methoxy-2-pyridinyl)-7-[(6-piperidin-1-yl-3-pyridinyl)methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 3-(2-chloro-6-methylphenyl)-1-(5-methoxy-2-pyridinyl)-7-[[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2-chloro-6-methylphenyl)-1-(5-methoxy-2-pyridinyl)-7-[(6-piperidin-1-yl-3-pyridinyl)methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dimethylphenyl)-1-(5-methoxy-2-pyridinyl)-7-[[5-(4-methylpiperidin-1-yl)-2-pyridinyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dimethylphenyl)-1-(5-methoxy-2-pyridinyl)-7-[(6-piperidin-1-yl-3-pyridinyl)methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one
• PubChem CID: 158352214
• Molecular Formula: C125H132Cl2N28O8
• Molecular Weight: 2225.52 g/mol
• Exact Mass: 2223.02
• IUPAC Name: 3-(2-chloro-6-methylphenyl)-1-(5-methoxy-2-pyridinyl)-7-[[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2-chloro-6-methylphenyl)-1-(5-methoxy-2-pyridinyl)-7-[(6-piperidin-1-yl-3-pyridinyl)methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dimethylphenyl)-1-(5-methoxy-2-pyridinyl)-7-[[5-(4-methylpiperidin-1-yl)-2-pyridinyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dimethylphenyl)-1-(5-methoxy-2-pyridinyl)-7-[(6-piperidin-1-yl-3-pyridinyl)methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one
• SMILES: COc1ccc(N2C(=O)N(c3c(C)cccc3C)Cc3cnc(Cc4ccc(N5CCC(C)CC5)cn4)nc32)nc1.COc1ccc(N2C(=O)N(c3c(C)cccc3C)Cc3cnc(Cc4ccc(N5CCCCC5)nc4)nc32)nc1.COc1ccc(N2C(=O)N(c3c(C)cccc3Cl)Cc3cnc(Cc4ccc(N5CCCCC5)nc4)nc32)nc1.COc1ccc(N2C(=O)N(c3c(C)cccc3Cl)Cc3cnc(Cc4ccc(N5CCN(C)CC5)cc4C)nc32)nc1
• InChI: InChI=1S/C32H34ClN7O2.C32H35N7O2.C31H33N7O2.C30H30ClN7O2/c1-21-6-5-7-27(33)30(21)39-20-24-18-34-28(36-31(24)40(32(39)41)29-11-10-26(42-4)19-35-29)17-23-8-9-25(16-22(23)2)38-14-12-37(3)13-15-38;1-21-12-14-37(15-13-21)26-9-8-25(33-18-26)16-28-34-17-24-20-38(30-22(2)6-5-7-23(30)3)32(40)39(31(24)36-28)29-11-10-27(41-4)19-35-29;1-21-8-7-9-22(2)29(21)37-20-24-18-32-26(16-23-10-12-27(33-17-23)36-14-5-4-6-15-36)35-30(24)38(31(37)39)28-13-11-25(40-3)19-34-28;1-20-7-6-8-24(31)28(20)37-19-22-17-32-25(15-21-9-11-26(33-16-21)36-13-4-3-5-14-36)35-29(22)38(30(37)39)27-12-10-23(40-2)18-34-27/h5-11,16,18-19H,12-15,17,20H2,1-4H3;5-11,17-19,21H,12-16,20H2,1-4H3;7-13,17-19H,4-6,14-16,20H2,1-3H3;6-12,16-18H,3-5,13-15,19H2,1-2H3
• InChIKey: GSLOCLLKROBSNC-UHFFFAOYSA-N
• XLogP: 23.62
• TPSA: 340.67 Ų
• H-Bond Acceptors: 28
• Rotatable Bonds: 24
• Heavy Atoms: 163
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2225.52
LogP ≤ 5	23.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-6-methylphenyl)-1-(5-methoxy-2-pyridinyl)-7-[[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2-chloro-6-methylphenyl)-1-(5-methoxy-2-pyridinyl)-7-[(6-piperidin-1-yl-3-pyridinyl)methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dimethylphenyl)-1-(5-methoxy-2-pyridinyl)-7-[[5-(4-methylpiperidin-1-yl)-2-pyridinyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dimethylphenyl)-1-(5-methoxy-2-pyridinyl)-7-[(6-piperidin-1-yl-3-pyridinyl)methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one?

The IUPAC name of 3-(2-chloro-6-methylphenyl)-1-(5-methoxy-2-pyridinyl)-7-[[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2-chloro-6-methylphenyl)-1-(5-methoxy-2-pyridinyl)-7-[(6-piperidin-1-yl-3-pyridinyl)methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dimethylphenyl)-1-(5-methoxy-2-pyridinyl)-7-[[5-(4-methylpiperidin-1-yl)-2-pyridinyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dimethylphenyl)-1-(5-methoxy-2-pyridinyl)-7-[(6-piperidin-1-yl-3-pyridinyl)methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one (CID 158352214) is 3-(2-chloro-6-methylphenyl)-1-(5-methoxy-2-pyridinyl)-7-[[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2-chloro-6-methylphenyl)-1-(5-methoxy-2-pyridinyl)-7-[(6-piperidin-1-yl-3-pyridinyl)methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dimethylphenyl)-1-(5-methoxy-2-pyridinyl)-7-[[5-(4-methylpiperidin-1-yl)-2-pyridinyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dimethylphenyl)-1-(5-methoxy-2-pyridinyl)-7-[(6-piperidin-1-yl-3-pyridinyl)methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one.

What is the SMILES notation for 3-(2-chloro-6-methylphenyl)-1-(5-methoxy-2-pyridinyl)-7-[[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2-chloro-6-methylphenyl)-1-(5-methoxy-2-pyridinyl)-7-[(6-piperidin-1-yl-3-pyridinyl)methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dimethylphenyl)-1-(5-methoxy-2-pyridinyl)-7-[[5-(4-methylpiperidin-1-yl)-2-pyridinyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dimethylphenyl)-1-(5-methoxy-2-pyridinyl)-7-[(6-piperidin-1-yl-3-pyridinyl)methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one?

The canonical SMILES for 3-(2-chloro-6-methylphenyl)-1-(5-methoxy-2-pyridinyl)-7-[[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2-chloro-6-methylphenyl)-1-(5-methoxy-2-pyridinyl)-7-[(6-piperidin-1-yl-3-pyridinyl)methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dimethylphenyl)-1-(5-methoxy-2-pyridinyl)-7-[[5-(4-methylpiperidin-1-yl)-2-pyridinyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dimethylphenyl)-1-(5-methoxy-2-pyridinyl)-7-[(6-piperidin-1-yl-3-pyridinyl)methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one is COc1ccc(N2C(=O)N(c3c(C)cccc3C)Cc3cnc(Cc4ccc(N5CCC(C)CC5)cn4)nc32)nc1.COc1ccc(N2C(=O)N(c3c(C)cccc3C)Cc3cnc(Cc4ccc(N5CCCCC5)nc4)nc32)nc1.COc1ccc(N2C(=O)N(c3c(C)cccc3Cl)Cc3cnc(Cc4ccc(N5CCCCC5)nc4)nc32)nc1.COc1ccc(N2C(=O)N(c3c(C)cccc3Cl)Cc3cnc(Cc4ccc(N5CCN(C)CC5)cc4C)nc32)nc1.

What is the InChIKey of 3-(2-chloro-6-methylphenyl)-1-(5-methoxy-2-pyridinyl)-7-[[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2-chloro-6-methylphenyl)-1-(5-methoxy-2-pyridinyl)-7-[(6-piperidin-1-yl-3-pyridinyl)methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dimethylphenyl)-1-(5-methoxy-2-pyridinyl)-7-[[5-(4-methylpiperidin-1-yl)-2-pyridinyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dimethylphenyl)-1-(5-methoxy-2-pyridinyl)-7-[(6-piperidin-1-yl-3-pyridinyl)methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one?

The InChIKey is GSLOCLLKROBSNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34ClN7O2.C32H35N7O2.C31H33N7O2.C30H30ClN7O2/c1-21-6-5-7-27(33)30(21)39-20-24-18-34-28(36-31(24)40(32(39)41)29-11-10-26(42-4)19-35-29)17-23-8-9-25(16-22(23)2)38-14-12-37(3)13-15-38;1-21-12-14-37(15-13-21)26-9-8-25(33-18-26)16-28-34-17-24-20-38(30-22(2)6-5-7-23(30)3)32(40)39(31(24)36-28)29-11-10-27(41-4)19-35-29;1-21-8-7-9-22(2)29(21)37-20-24-18-32-26(16-23-10-12-27(33-17-23)36-14-5-4-6-15-36)35-30(24)38(31(37)39)28-13-11-25(40-3)19-34-28;1-20-7-6-8-24(31)28(20)37-19-22-17-32-25(15-21-9-11-26(33-16-21)36-13-4-3-5-14-36)35-29(22)38(30(37)39)27-12-10-23(40-2)18-34-27/h5-11,16,18-19H,12-15,17,20H2,1-4H3;5-11,17-19,21H,12-16,20H2,1-4H3;7-13,17-19H,4-6,14-16,20H2,1-3H3;6-12,16-18H,3-5,13-15,19H2,1-2H3.

What are the key properties of 3-(2-chloro-6-methylphenyl)-1-(5-methoxy-2-pyridinyl)-7-[[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2-chloro-6-methylphenyl)-1-(5-methoxy-2-pyridinyl)-7-[(6-piperidin-1-yl-3-pyridinyl)methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dimethylphenyl)-1-(5-methoxy-2-pyridinyl)-7-[[5-(4-methylpiperidin-1-yl)-2-pyridinyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dimethylphenyl)-1-(5-methoxy-2-pyridinyl)-7-[(6-piperidin-1-yl-3-pyridinyl)methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one?

3-(2-chloro-6-methylphenyl)-1-(5-methoxy-2-pyridinyl)-7-[[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2-chloro-6-methylphenyl)-1-(5-methoxy-2-pyridinyl)-7-[(6-piperidin-1-yl-3-pyridinyl)methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dimethylphenyl)-1-(5-methoxy-2-pyridinyl)-7-[[5-(4-methylpiperidin-1-yl)-2-pyridinyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dimethylphenyl)-1-(5-methoxy-2-pyridinyl)-7-[(6-piperidin-1-yl-3-pyridinyl)methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one has a molecular weight of 2225.52 g/mol, XLogP of 23.62, 24 rotatable bonds, 0 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-chloro-6-methylphenyl)-1-(5-methoxy-2-pyridinyl)-7-[[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2-chloro-6-methylphenyl)-1-(5-methoxy-2-pyridinyl)-7-[(6-piperidin-1-yl-3-pyridinyl)methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dimethylphenyl)-1-(5-methoxy-2-pyridinyl)-7-[[5-(4-methylpiperidin-1-yl)-2-pyridinyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dimethylphenyl)-1-(5-methoxy-2-pyridinyl)-7-[(6-piperidin-1-yl-3-pyridinyl)methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 158352214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).