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

C106H123N23O10 — CID 160974739

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

1-[4-(4-acetylpiperazin-1-yl)-2-methoxyphenyl]-3-(2,6-dimethylphenyl)-7-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dimethylphenyl)-7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one (PubChem CID 160974739) has the molecular formula C106H123N23O10 and a molecular weight of 1879.30 g/mol. Its IUPAC name is 1-[4-(4-acetylpiperazin-1-yl)-2-methoxyphenyl]-3-(2,6-dimethylphenyl)-7-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dimethylphenyl)-7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 1-[4-(4-acetylpiperazin-1-yl)-2-methoxyphenyl]-3-(2,6-dimethylphenyl)-7-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dimethylphenyl)-7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one
• PubChem CID: 160974739
• Molecular Formula: C106H123N23O10
• Molecular Weight: 1879.30 g/mol
• Exact Mass: 1877.98
• IUPAC Name: 1-[4-(4-acetylpiperazin-1-yl)-2-methoxyphenyl]-3-(2,6-dimethylphenyl)-7-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dimethylphenyl)-7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one
• SMILES: COc1cc(N2CCN(C(C)=O)CC2)ccc1N1C(=O)N(c2c(C)cccc2C)Cc2cnc(Nc3ccc(CN4CCN(C)CC4)cc3)nc21.COc1ccc(N2C(=O)N(c3c(C)cccc3C)Cc3cnc(Nc4ccc(C5CCN(C)CC5)cc4OC)nc32)c(OC)c1.COc1ccc(N2C(=O)N(c3c(C)cccc3C)Cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)nc1
• InChI: InChI=1S/C39H47N9O3.C35H40N6O4.C32H36N8O3/c1-27-7-6-8-28(2)36(27)47-26-31-24-40-38(41-32-11-9-30(10-12-32)25-44-17-15-43(4)16-18-44)42-37(31)48(39(47)50)34-14-13-33(23-35(34)51-5)46-21-19-45(20-22-46)29(3)49;1-22-8-7-9-23(2)32(22)40-21-26-20-36-34(37-28-12-10-25(18-30(28)44-5)24-14-16-39(3)17-15-24)38-33(26)41(35(40)42)29-13-11-27(43-4)19-31(29)45-6;1-21-7-6-8-22(2)29(21)39-20-23-18-34-31(36-30(23)40(32(39)41)28-12-10-25(42-4)19-33-28)35-26-11-9-24(17-27(26)43-5)38-15-13-37(3)14-16-38/h6-14,23-24H,15-22,25-26H2,1-5H3,(H,40,41,42);7-13,18-20,24H,14-17,21H2,1-6H3,(H,36,37,38);6-12,17-19H,13-16,20H2,1-5H3,(H,34,35,36)
• InChIKey: SYSCHAMIAPLPGM-UHFFFAOYSA-N
• XLogP: 17.77
• TPSA: 292.10 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 26
• Rotatable Bonds: 23
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1879.30
LogP ≤ 5	17.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	26

Frequently Asked Questions

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

The IUPAC name of 1-[4-(4-acetylpiperazin-1-yl)-2-methoxyphenyl]-3-(2,6-dimethylphenyl)-7-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dimethylphenyl)-7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one (CID 160974739) is 1-[4-(4-acetylpiperazin-1-yl)-2-methoxyphenyl]-3-(2,6-dimethylphenyl)-7-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dimethylphenyl)-7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one.

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

The canonical SMILES for 1-[4-(4-acetylpiperazin-1-yl)-2-methoxyphenyl]-3-(2,6-dimethylphenyl)-7-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dimethylphenyl)-7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one is COc1cc(N2CCN(C(C)=O)CC2)ccc1N1C(=O)N(c2c(C)cccc2C)Cc2cnc(Nc3ccc(CN4CCN(C)CC4)cc3)nc21.COc1ccc(N2C(=O)N(c3c(C)cccc3C)Cc3cnc(Nc4ccc(C5CCN(C)CC5)cc4OC)nc32)c(OC)c1.COc1ccc(N2C(=O)N(c3c(C)cccc3C)Cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)nc1.

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

The InChIKey is SYSCHAMIAPLPGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H47N9O3.C35H40N6O4.C32H36N8O3/c1-27-7-6-8-28(2)36(27)47-26-31-24-40-38(41-32-11-9-30(10-12-32)25-44-17-15-43(4)16-18-44)42-37(31)48(39(47)50)34-14-13-33(23-35(34)51-5)46-21-19-45(20-22-46)29(3)49;1-22-8-7-9-23(2)32(22)40-21-26-20-36-34(37-28-12-10-25(18-30(28)44-5)24-14-16-39(3)17-15-24)38-33(26)41(35(40)42)29-13-11-27(43-4)19-31(29)45-6;1-21-7-6-8-22(2)29(21)39-20-23-18-34-31(36-30(23)40(32(39)41)28-12-10-25(42-4)19-33-28)35-26-11-9-24(17-27(26)43-5)38-15-13-37(3)14-16-38/h6-14,23-24H,15-22,25-26H2,1-5H3,(H,40,41,42);7-13,18-20,24H,14-17,21H2,1-6H3,(H,36,37,38);6-12,17-19H,13-16,20H2,1-5H3,(H,34,35,36).

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

1-[4-(4-acetylpiperazin-1-yl)-2-methoxyphenyl]-3-(2,6-dimethylphenyl)-7-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dimethylphenyl)-7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one has a molecular weight of 1879.30 g/mol, XLogP of 17.77, 23 rotatable bonds, 3 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(4-acetylpiperazin-1-yl)-2-methoxyphenyl]-3-(2,6-dimethylphenyl)-7-[4-[(4-methylpiperazin-1-yl)methyl]anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;1-(2,4-dimethoxyphenyl)-3-(2,6-dimethylphenyl)-7-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dimethylphenyl)-7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 160974739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).