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

C126H135Cl2N29O8 — CID 158065132

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-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dimethylphenyl)-1-(5-methoxy-2-pyridinyl)-7-[[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dimethylphenyl)-1-(5-methoxy-2-pyridinyl)-7-[(6-piperazin-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-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dimethylphenyl)-1-(5-methoxy-2-pyridinyl)-7-[[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dimethylphenyl)-1-(5-methoxy-2-pyridinyl)-7-[(6-piperazin-1-yl-3-pyridinyl)methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one (PubChem CID 158065132) has the molecular formula C126H135Cl2N29O8 and a molecular weight of 2254.57 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-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dimethylphenyl)-1-(5-methoxy-2-pyridinyl)-7-[[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dimethylphenyl)-1-(5-methoxy-2-pyridinyl)-7-[(6-piperazin-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-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dimethylphenyl)-1-(5-methoxy-2-pyridinyl)-7-[[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dimethylphenyl)-1-(5-methoxy-2-pyridinyl)-7-[(6-piperazin-1-yl-3-pyridinyl)methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one
• PubChem CID: 158065132
• Molecular Formula: C126H135Cl2N29O8
• Molecular Weight: 2254.57 g/mol
• Exact Mass: 2252.04
• 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-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dimethylphenyl)-1-(5-methoxy-2-pyridinyl)-7-[[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dimethylphenyl)-1-(5-methoxy-2-pyridinyl)-7-[(6-piperazin-1-yl-3-pyridinyl)methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one
• SMILES: COc1ccc(N2C(=O)N(c3c(C)cccc3C)Cc3cnc(Cc4ccc(N5CCN(C)CC5)cc4C)nc32)nc1.COc1ccc(N2C(=O)N(c3c(C)cccc3C)Cc3cnc(Cc4ccc(N5CCNCC5)nc4)nc32)nc1.COc1ccc(N2C(=O)N(c3c(C)cccc3Cl)Cc3cnc(Cc4ccc(C5CCN(C)CC5)cn4)nc32)nc1.COc1ccc(N2C(=O)N(c3c(C)cccc3Cl)Cc3cnc(Cc4ccc(N5CCN(C)CC5)cc4C)nc32)nc1
• InChI: InChI=1S/C33H37N7O2.C32H34ClN7O2.C31H32ClN7O2.C30H32N8O2/c1-22-7-6-8-23(2)31(22)39-21-26-19-34-29(36-32(26)40(33(39)41)30-12-11-28(42-5)20-35-30)18-25-9-10-27(17-24(25)3)38-15-13-37(4)14-16-38;1-21-6-5-7-27(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;1-20-5-4-6-26(32)29(20)38-19-23-17-34-27(15-24-8-7-22(16-33-24)21-11-13-37(2)14-12-21)36-30(23)39(31(38)40)28-10-9-25(41-3)18-35-28;1-20-5-4-6-21(2)28(20)37-19-23-17-32-25(15-22-7-9-26(33-16-22)36-13-11-31-12-14-36)35-29(23)38(30(37)39)27-10-8-24(40-3)18-34-27/h6-12,17,19-20H,13-16,18,21H2,1-5H3;5-11,16,18-19H,12-15,17,20H2,1-4H3;4-10,16-18,21H,11-15,19H2,1-3H3;4-10,16-18,31H,11-15,19H2,1-3H3
• InChIKey: FLDAXTHJEBOCAD-UHFFFAOYSA-N
• XLogP: 21.28
• TPSA: 343.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 29
• Rotatable Bonds: 24
• Heavy Atoms: 165
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2254.57
LogP ≤ 5	21.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	29

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-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dimethylphenyl)-1-(5-methoxy-2-pyridinyl)-7-[[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dimethylphenyl)-1-(5-methoxy-2-pyridinyl)-7-[(6-piperazin-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-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dimethylphenyl)-1-(5-methoxy-2-pyridinyl)-7-[[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dimethylphenyl)-1-(5-methoxy-2-pyridinyl)-7-[(6-piperazin-1-yl-3-pyridinyl)methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one (CID 158065132) 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-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dimethylphenyl)-1-(5-methoxy-2-pyridinyl)-7-[[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dimethylphenyl)-1-(5-methoxy-2-pyridinyl)-7-[(6-piperazin-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-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dimethylphenyl)-1-(5-methoxy-2-pyridinyl)-7-[[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dimethylphenyl)-1-(5-methoxy-2-pyridinyl)-7-[(6-piperazin-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-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dimethylphenyl)-1-(5-methoxy-2-pyridinyl)-7-[[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dimethylphenyl)-1-(5-methoxy-2-pyridinyl)-7-[(6-piperazin-1-yl-3-pyridinyl)methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one is COc1ccc(N2C(=O)N(c3c(C)cccc3C)Cc3cnc(Cc4ccc(N5CCN(C)CC5)cc4C)nc32)nc1.COc1ccc(N2C(=O)N(c3c(C)cccc3C)Cc3cnc(Cc4ccc(N5CCNCC5)nc4)nc32)nc1.COc1ccc(N2C(=O)N(c3c(C)cccc3Cl)Cc3cnc(Cc4ccc(C5CCN(C)CC5)cn4)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-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dimethylphenyl)-1-(5-methoxy-2-pyridinyl)-7-[[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dimethylphenyl)-1-(5-methoxy-2-pyridinyl)-7-[(6-piperazin-1-yl-3-pyridinyl)methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one?

The InChIKey is FLDAXTHJEBOCAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N7O2.C32H34ClN7O2.C31H32ClN7O2.C30H32N8O2/c1-22-7-6-8-23(2)31(22)39-21-26-19-34-29(36-32(26)40(33(39)41)30-12-11-28(42-5)20-35-30)18-25-9-10-27(17-24(25)3)38-15-13-37(4)14-16-38;1-21-6-5-7-27(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;1-20-5-4-6-26(32)29(20)38-19-23-17-34-27(15-24-8-7-22(16-33-24)21-11-13-37(2)14-12-21)36-30(23)39(31(38)40)28-10-9-25(41-3)18-35-28;1-20-5-4-6-21(2)28(20)37-19-23-17-32-25(15-22-7-9-26(33-16-22)36-13-11-31-12-14-36)35-29(23)38(30(37)39)27-10-8-24(40-3)18-34-27/h6-12,17,19-20H,13-16,18,21H2,1-5H3;5-11,16,18-19H,12-15,17,20H2,1-4H3;4-10,16-18,21H,11-15,19H2,1-3H3;4-10,16-18,31H,11-15,19H2,1-3H3.

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-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dimethylphenyl)-1-(5-methoxy-2-pyridinyl)-7-[[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dimethylphenyl)-1-(5-methoxy-2-pyridinyl)-7-[(6-piperazin-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-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dimethylphenyl)-1-(5-methoxy-2-pyridinyl)-7-[[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dimethylphenyl)-1-(5-methoxy-2-pyridinyl)-7-[(6-piperazin-1-yl-3-pyridinyl)methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one has a molecular weight of 2254.57 g/mol, XLogP of 21.28, 24 rotatable bonds, 1 hydrogen bond donors, and 29 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-[[5-(1-methylpiperidin-4-yl)-2-pyridinyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dimethylphenyl)-1-(5-methoxy-2-pyridinyl)-7-[[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dimethylphenyl)-1-(5-methoxy-2-pyridinyl)-7-[(6-piperazin-1-yl-3-pyridinyl)methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 158065132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).