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

C31H33ClN8O2 — CID 145438626

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

7-[2-chloro-4-(4-methylpiperazin-1-yl)anilino]-3-(2,6-dimethylphenyl)-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one (PubChem CID 145438626) has the molecular formula C31H33ClN8O2 and a molecular weight of 585.11 g/mol. Its IUPAC name is 7-[2-chloro-4-(4-methylpiperazin-1-yl)anilino]-3-(2,6-dimethylphenyl)-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 7-[2-chloro-4-(4-methylpiperazin-1-yl)anilino]-3-(2,6-dimethylphenyl)-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one
• PubChem CID: 145438626
• Molecular Formula: C31H33ClN8O2
• Molecular Weight: 585.11 g/mol
• Exact Mass: 584.24
• IUPAC Name: 7-[2-chloro-4-(4-methylpiperazin-1-yl)anilino]-3-(2,6-dimethylphenyl)-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one
• SMILES: COc1ccc(N2C(=O)N(c3c(C)cccc3C)Cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4Cl)nc32)nc1
• InChI: InChI=1S/C31H33ClN8O2/c1-20-6-5-7-21(2)28(20)39-19-22-17-34-30(36-29(22)40(31(39)41)27-11-9-24(42-4)18-33-27)35-26-10-8-23(16-25(26)32)38-14-12-37(3)13-15-38/h5-11,16-18H,12-15,19H2,1-4H3,(H,34,35,36)
• InChIKey: OFIHMTJMPPHYTK-UHFFFAOYSA-N
• XLogP: 5.92
• TPSA: 89.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.11
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 7-[2-chloro-4-(4-methylpiperazin-1-yl)anilino]-3-(2,6-dimethylphenyl)-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one (CID 145438626) is 7-[2-chloro-4-(4-methylpiperazin-1-yl)anilino]-3-(2,6-dimethylphenyl)-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one.

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

The canonical SMILES for 7-[2-chloro-4-(4-methylpiperazin-1-yl)anilino]-3-(2,6-dimethylphenyl)-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one is COc1ccc(N2C(=O)N(c3c(C)cccc3C)Cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4Cl)nc32)nc1.

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

The InChIKey is OFIHMTJMPPHYTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33ClN8O2/c1-20-6-5-7-21(2)28(20)39-19-22-17-34-30(36-29(22)40(31(39)41)27-11-9-24(42-4)18-33-27)35-26-10-8-23(16-25(26)32)38-14-12-37(3)13-15-38/h5-11,16-18H,12-15,19H2,1-4H3,(H,34,35,36).

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

7-[2-chloro-4-(4-methylpiperazin-1-yl)anilino]-3-(2,6-dimethylphenyl)-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one has a molecular weight of 585.11 g/mol, XLogP of 5.92, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-chloro-4-(4-methylpiperazin-1-yl)anilino]-3-(2,6-dimethylphenyl)-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 145438626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).