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

C32H35ClN8O3 — CID 145438642

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

3-(2-chloro-6-methylphenyl)-7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-1-(5-methoxy-2-pyridinyl)-4-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one (PubChem CID 145438642) has the molecular formula C32H35ClN8O3 and a molecular weight of 615.14 g/mol. Its IUPAC name is 3-(2-chloro-6-methylphenyl)-7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-1-(5-methoxy-2-pyridinyl)-4-methyl-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)anilino]-1-(5-methoxy-2-pyridinyl)-4-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one
• PubChem CID: 145438642
• Molecular Formula: C32H35ClN8O3
• Molecular Weight: 615.14 g/mol
• Exact Mass: 614.25
• IUPAC Name: 3-(2-chloro-6-methylphenyl)-7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-1-(5-methoxy-2-pyridinyl)-4-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one
• SMILES: COc1ccc(N2C(=O)N(c3c(C)cccc3Cl)C(C)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)nc1
• InChI: InChI=1S/C32H35ClN8O3/c1-20-7-6-8-25(33)29(20)40-21(2)24-19-35-31(37-30(24)41(32(40)42)28-12-10-23(43-4)18-34-28)36-26-11-9-22(17-27(26)44-5)39-15-13-38(3)14-16-39/h6-12,17-19,21H,13-16H2,1-5H3,(H,35,36,37)
• InChIKey: MGSRUSODLANGCL-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 99.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.14
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-6-methylphenyl)-7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-1-(5-methoxy-2-pyridinyl)-4-methyl-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)anilino]-1-(5-methoxy-2-pyridinyl)-4-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one (CID 145438642) is 3-(2-chloro-6-methylphenyl)-7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-1-(5-methoxy-2-pyridinyl)-4-methyl-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)anilino]-1-(5-methoxy-2-pyridinyl)-4-methyl-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)anilino]-1-(5-methoxy-2-pyridinyl)-4-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one is COc1ccc(N2C(=O)N(c3c(C)cccc3Cl)C(C)c3cnc(Nc4ccc(N5CCN(C)CC5)cc4OC)nc32)nc1.

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

The InChIKey is MGSRUSODLANGCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35ClN8O3/c1-20-7-6-8-25(33)29(20)40-21(2)24-19-35-31(37-30(24)41(32(40)42)28-12-10-23(43-4)18-34-28)36-26-11-9-22(17-27(26)44-5)39-15-13-38(3)14-16-39/h6-12,17-19,21H,13-16H2,1-5H3,(H,35,36,37).

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

3-(2-chloro-6-methylphenyl)-7-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-1-(5-methoxy-2-pyridinyl)-4-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one has a molecular weight of 615.14 g/mol, XLogP of 6.19, 7 rotatable bonds, 1 hydrogen bond donors, and 9 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)anilino]-1-(5-methoxy-2-pyridinyl)-4-methyl-4H-pyrimido[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 145438642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).