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

C138H158N26O13 — CID 160589801

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

1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-4-methyl-7-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dimethylphenyl)-7-[[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-(5-methoxy-2-pyridinyl)-4-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dimethylphenyl)-7-[[2-methoxy-4-(1-methylpiperidin-4-yl)phenyl]methyl]-1-(5-methoxy-2-pyridinyl)-4-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one (PubChem CID 160589801) has the molecular formula C138H158N26O13 and a molecular weight of 2388.95 g/mol. Its IUPAC name is 1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-4-methyl-7-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dimethylphenyl)-7-[[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-(5-methoxy-2-pyridinyl)-4-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dimethylphenyl)-7-[[2-methoxy-4-(1-methylpiperidin-4-yl)phenyl]methyl]-1-(5-methoxy-2-pyridinyl)-4-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-4-methyl-7-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dimethylphenyl)-7-[[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-(5-methoxy-2-pyridinyl)-4-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dimethylphenyl)-7-[[2-methoxy-4-(1-methylpiperidin-4-yl)phenyl]methyl]-1-(5-methoxy-2-pyridinyl)-4-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one
• PubChem CID: 160589801
• Molecular Formula: C138H158N26O13
• Molecular Weight: 2388.95 g/mol
• Exact Mass: 2387.25
• IUPAC Name: 1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-4-methyl-7-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dimethylphenyl)-7-[[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-(5-methoxy-2-pyridinyl)-4-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dimethylphenyl)-7-[[2-methoxy-4-(1-methylpiperidin-4-yl)phenyl]methyl]-1-(5-methoxy-2-pyridinyl)-4-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one
• SMILES: COc1ccc(N2C(=O)N(c3c(C)cccc3C)C(C)c3cnc(Cc4ccc(C5CCN(C)CC5)cc4OC)nc32)nc1.COc1ccc(N2C(=O)N(c3c(C)cccc3C)C(C)c3cnc(Cc4ccc(N5CCN(C)CC5)cc4)nc32)c(OC)c1.COc1ccc(N2C(=O)N(c3c(C)cccc3C)C(C)c3cnc(Cc4ccc(N5CCN(C)CC5)cc4OC)nc32)nc1.COc1ccc(N2C(=O)N(c3c(C)cccc3C)Cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c(OC)c1
• InChI: InChI=1S/2C35H40N6O3.C34H39N7O4.C34H39N7O3/c1-23-8-7-9-24(2)33(23)40-25(3)29-22-36-32(20-26-10-12-27(13-11-26)39-18-16-38(4)17-19-39)37-34(29)41(35(40)42)30-15-14-28(43-5)21-31(30)44-6;1-22-8-7-9-23(2)33(22)40-24(3)29-21-36-31(38-34(29)41(35(40)42)32-13-12-28(43-5)20-37-32)19-27-11-10-26(18-30(27)44-6)25-14-16-39(4)17-15-25;1-22-8-7-9-23(2)31(22)40-21-24-20-35-33(36-27-12-10-25(18-29(27)44-5)39-16-14-38(3)15-17-39)37-32(24)41(34(40)42)28-13-11-26(43-4)19-30(28)45-6;1-22-8-7-9-23(2)32(22)40-24(3)28-21-35-30(37-33(28)41(34(40)42)31-13-12-27(43-5)20-36-31)18-25-10-11-26(19-29(25)44-6)39-16-14-38(4)15-17-39/h7-15,21-22,25H,16-20H2,1-6H3;7-13,18,20-21,24-25H,14-17,19H2,1-6H3;7-13,18-20H,14-17,21H2,1-6H3,(H,35,36,37);7-13,19-21,24H,14-18H2,1-6H3
• InChIKey: RCWCHSWFUIIPCE-UHFFFAOYSA-N
• XLogP: 24.62
• TPSA: 340.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 31
• Rotatable Bonds: 29
• Heavy Atoms: 177
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2388.95
LogP ≤ 5	24.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-4-methyl-7-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dimethylphenyl)-7-[[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-(5-methoxy-2-pyridinyl)-4-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dimethylphenyl)-7-[[2-methoxy-4-(1-methylpiperidin-4-yl)phenyl]methyl]-1-(5-methoxy-2-pyridinyl)-4-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one (CID 160589801) is 1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-4-methyl-7-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dimethylphenyl)-7-[[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-(5-methoxy-2-pyridinyl)-4-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dimethylphenyl)-7-[[2-methoxy-4-(1-methylpiperidin-4-yl)phenyl]methyl]-1-(5-methoxy-2-pyridinyl)-4-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one.

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

The canonical SMILES for 1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-4-methyl-7-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dimethylphenyl)-7-[[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-(5-methoxy-2-pyridinyl)-4-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dimethylphenyl)-7-[[2-methoxy-4-(1-methylpiperidin-4-yl)phenyl]methyl]-1-(5-methoxy-2-pyridinyl)-4-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one is COc1ccc(N2C(=O)N(c3c(C)cccc3C)C(C)c3cnc(Cc4ccc(C5CCN(C)CC5)cc4OC)nc32)nc1.COc1ccc(N2C(=O)N(c3c(C)cccc3C)C(C)c3cnc(Cc4ccc(N5CCN(C)CC5)cc4)nc32)c(OC)c1.COc1ccc(N2C(=O)N(c3c(C)cccc3C)C(C)c3cnc(Cc4ccc(N5CCN(C)CC5)cc4OC)nc32)nc1.COc1ccc(N2C(=O)N(c3c(C)cccc3C)Cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)c(OC)c1.

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

The InChIKey is RCWCHSWFUIIPCE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C35H40N6O3.C34H39N7O4.C34H39N7O3/c1-23-8-7-9-24(2)33(23)40-25(3)29-22-36-32(20-26-10-12-27(13-11-26)39-18-16-38(4)17-19-39)37-34(29)41(35(40)42)30-15-14-28(43-5)21-31(30)44-6;1-22-8-7-9-23(2)33(22)40-24(3)29-21-36-31(38-34(29)41(35(40)42)32-13-12-28(43-5)20-37-32)19-27-11-10-26(18-30(27)44-6)25-14-16-39(4)17-15-25;1-22-8-7-9-23(2)31(22)40-21-24-20-35-33(36-27-12-10-25(18-29(27)44-5)39-16-14-38(3)15-17-39)37-32(24)41(34(40)42)28-13-11-26(43-4)19-30(28)45-6;1-22-8-7-9-23(2)32(22)40-24(3)28-21-35-30(37-33(28)41(34(40)42)31-13-12-27(43-5)20-36-31)18-25-10-11-26(19-29(25)44-6)39-16-14-38(4)15-17-39/h7-15,21-22,25H,16-20H2,1-6H3;7-13,18,20-21,24-25H,14-17,19H2,1-6H3;7-13,18-20H,14-17,21H2,1-6H3,(H,35,36,37);7-13,19-21,24H,14-18H2,1-6H3.

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

1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-4-methyl-7-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dimethylphenyl)-7-[[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-(5-methoxy-2-pyridinyl)-4-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dimethylphenyl)-7-[[2-methoxy-4-(1-methylpiperidin-4-yl)phenyl]methyl]-1-(5-methoxy-2-pyridinyl)-4-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one has a molecular weight of 2388.95 g/mol, XLogP of 24.62, 29 rotatable bonds, 1 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-4-methyl-7-[[4-(4-methylpiperazin-1-yl)phenyl]methyl]-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dimethylphenyl)-7-[[2-methoxy-4-(4-methylpiperazin-1-yl)phenyl]methyl]-1-(5-methoxy-2-pyridinyl)-4-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dimethylphenyl)-7-[[2-methoxy-4-(1-methylpiperidin-4-yl)phenyl]methyl]-1-(5-methoxy-2-pyridinyl)-4-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 160589801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).