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

C137H161ClN26O11 — CID 157125347

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

3-(2-chloro-6-methylphenyl)-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-(4-methylpiperazin-1-yl)phenyl]methyl]-1-(oxan-4-yl)-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-propan-2-yl-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dimethylphenyl)-1-(6-methoxy-3-pyridinyl)-7-[4-(1-methylpiperidin-4-yl)anilino]-4-propan-2-yl-4H-pyrimido[4,5-d]pyrimidin-2-one (PubChem CID 157125347) has the molecular formula C137H161ClN26O11 and a molecular weight of 2383.42 g/mol. Its IUPAC name is 3-(2-chloro-6-methylphenyl)-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-(4-methylpiperazin-1-yl)phenyl]methyl]-1-(oxan-4-yl)-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-propan-2-yl-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dimethylphenyl)-1-(6-methoxy-3-pyridinyl)-7-[4-(1-methylpiperidin-4-yl)anilino]-4-propan-2-yl-4H-pyrimido[4,5-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 3-(2-chloro-6-methylphenyl)-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-(4-methylpiperazin-1-yl)phenyl]methyl]-1-(oxan-4-yl)-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-propan-2-yl-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dimethylphenyl)-1-(6-methoxy-3-pyridinyl)-7-[4-(1-methylpiperidin-4-yl)anilino]-4-propan-2-yl-4H-pyrimido[4,5-d]pyrimidin-2-one
• PubChem CID: 157125347
• Molecular Formula: C137H161ClN26O11
• Molecular Weight: 2383.42 g/mol
• Exact Mass: 2381.25
• IUPAC Name: 3-(2-chloro-6-methylphenyl)-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-(4-methylpiperazin-1-yl)phenyl]methyl]-1-(oxan-4-yl)-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-propan-2-yl-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dimethylphenyl)-1-(6-methoxy-3-pyridinyl)-7-[4-(1-methylpiperidin-4-yl)anilino]-4-propan-2-yl-4H-pyrimido[4,5-d]pyrimidin-2-one
• SMILES: COc1cc(N2CCN(C)CC2)ccc1Cc1ncc2c(n1)N(C1CCOCC1)C(=O)N(c1c(C)cccc1C)C2.COc1ccc(N2C(=O)N(c3c(C)cccc3C)C(C(C)C)c3cnc(Cc4ccc(C5CCN(C)CC5)cc4OC)nc32)nc1.COc1ccc(N2C(=O)N(c3c(C)cccc3C)C(C(C)C)c3cnc(Nc4ccc(C5CCN(C)CC5)cc4)nc32)cn1.COc1ccc(N2C(=O)N(c3c(C)cccc3Cl)C(C)c3cnc(Cc4ccc(N5CCN(C)CC5)cc4OC)nc32)nc1
• InChI: InChI=1S/C37H44N6O3.C35H41N7O2.C33H36ClN7O3.C32H40N6O3/c1-23(2)34-30-22-38-32(20-28-12-11-27(19-31(28)46-7)26-15-17-41(5)18-16-26)40-36(30)42(33-14-13-29(45-6)21-39-33)37(44)43(34)35-24(3)9-8-10-25(35)4;1-22(2)31-29-21-37-34(38-27-12-10-25(11-13-27)26-16-18-40(5)19-17-26)39-33(29)41(28-14-15-30(44-6)36-20-28)35(43)42(31)32-23(3)8-7-9-24(32)4;1-21-7-6-8-27(34)31(21)40-22(2)26-20-35-29(37-32(26)41(33(40)42)30-12-11-25(43-4)19-36-30)17-23-9-10-24(18-28(23)44-5)39-15-13-38(3)14-16-39;1-22-6-5-7-23(2)30(22)37-21-25-20-33-29(34-31(25)38(32(37)39)26-10-16-41-17-11-26)18-24-8-9-27(19-28(24)40-4)36-14-12-35(3)13-15-36/h8-14,19,21-23,26,34H,15-18,20H2,1-7H3;7-15,20-22,26,31H,16-19H2,1-6H3,(H,37,38,39);6-12,18-20,22H,13-17H2,1-5H3;5-9,19-20,26H,10-18,21H2,1-4H3
• InChIKey: AILFCFXAGOQLHF-UHFFFAOYSA-N
• XLogP: 25.51
• TPSA: 332.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 29
• Rotatable Bonds: 28
• Heavy Atoms: 175
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2383.42
LogP ≤ 5	25.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	29

Frequently Asked Questions

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

The IUPAC name of 3-(2-chloro-6-methylphenyl)-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-(4-methylpiperazin-1-yl)phenyl]methyl]-1-(oxan-4-yl)-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-propan-2-yl-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dimethylphenyl)-1-(6-methoxy-3-pyridinyl)-7-[4-(1-methylpiperidin-4-yl)anilino]-4-propan-2-yl-4H-pyrimido[4,5-d]pyrimidin-2-one (CID 157125347) is 3-(2-chloro-6-methylphenyl)-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-(4-methylpiperazin-1-yl)phenyl]methyl]-1-(oxan-4-yl)-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-propan-2-yl-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dimethylphenyl)-1-(6-methoxy-3-pyridinyl)-7-[4-(1-methylpiperidin-4-yl)anilino]-4-propan-2-yl-4H-pyrimido[4,5-d]pyrimidin-2-one.

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

The canonical SMILES for 3-(2-chloro-6-methylphenyl)-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-(4-methylpiperazin-1-yl)phenyl]methyl]-1-(oxan-4-yl)-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-propan-2-yl-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dimethylphenyl)-1-(6-methoxy-3-pyridinyl)-7-[4-(1-methylpiperidin-4-yl)anilino]-4-propan-2-yl-4H-pyrimido[4,5-d]pyrimidin-2-one is COc1cc(N2CCN(C)CC2)ccc1Cc1ncc2c(n1)N(C1CCOCC1)C(=O)N(c1c(C)cccc1C)C2.COc1ccc(N2C(=O)N(c3c(C)cccc3C)C(C(C)C)c3cnc(Cc4ccc(C5CCN(C)CC5)cc4OC)nc32)nc1.COc1ccc(N2C(=O)N(c3c(C)cccc3C)C(C(C)C)c3cnc(Nc4ccc(C5CCN(C)CC5)cc4)nc32)cn1.COc1ccc(N2C(=O)N(c3c(C)cccc3Cl)C(C)c3cnc(Cc4ccc(N5CCN(C)CC5)cc4OC)nc32)nc1.

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

The InChIKey is AILFCFXAGOQLHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H44N6O3.C35H41N7O2.C33H36ClN7O3.C32H40N6O3/c1-23(2)34-30-22-38-32(20-28-12-11-27(19-31(28)46-7)26-15-17-41(5)18-16-26)40-36(30)42(33-14-13-29(45-6)21-39-33)37(44)43(34)35-24(3)9-8-10-25(35)4;1-22(2)31-29-21-37-34(38-27-12-10-25(11-13-27)26-16-18-40(5)19-17-26)39-33(29)41(28-14-15-30(44-6)36-20-28)35(43)42(31)32-23(3)8-7-9-24(32)4;1-21-7-6-8-27(34)31(21)40-22(2)26-20-35-29(37-32(26)41(33(40)42)30-12-11-25(43-4)19-36-30)17-23-9-10-24(18-28(23)44-5)39-15-13-38(3)14-16-39;1-22-6-5-7-23(2)30(22)37-21-25-20-33-29(34-31(25)38(32(37)39)26-10-16-41-17-11-26)18-24-8-9-27(19-28(24)40-4)36-14-12-35(3)13-15-36/h8-14,19,21-23,26,34H,15-18,20H2,1-7H3;7-15,20-22,26,31H,16-19H2,1-6H3,(H,37,38,39);6-12,18-20,22H,13-17H2,1-5H3;5-9,19-20,26H,10-18,21H2,1-4H3.

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

3-(2-chloro-6-methylphenyl)-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-(4-methylpiperazin-1-yl)phenyl]methyl]-1-(oxan-4-yl)-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-propan-2-yl-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dimethylphenyl)-1-(6-methoxy-3-pyridinyl)-7-[4-(1-methylpiperidin-4-yl)anilino]-4-propan-2-yl-4H-pyrimido[4,5-d]pyrimidin-2-one has a molecular weight of 2383.42 g/mol, XLogP of 25.51, 28 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)-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-(4-methylpiperazin-1-yl)phenyl]methyl]-1-(oxan-4-yl)-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-propan-2-yl-4H-pyrimido[4,5-d]pyrimidin-2-one;3-(2,6-dimethylphenyl)-1-(6-methoxy-3-pyridinyl)-7-[4-(1-methylpiperidin-4-yl)anilino]-4-propan-2-yl-4H-pyrimido[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 157125347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).