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

C33H35ClN6O2 — CID 159633736

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

7-[[2-chloro-4-(1-methylpiperidin-4-yl)phenyl]methyl]-3-(2,6-dimethylphenyl)-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one (PubChem CID 159633736) has the molecular formula C33H35ClN6O2 and a molecular weight of 583.14 g/mol. Its IUPAC name is 7-[[2-chloro-4-(1-methylpiperidin-4-yl)phenyl]methyl]-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-(1-methylpiperidin-4-yl)phenyl]methyl]-3-(2,6-dimethylphenyl)-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one
• PubChem CID: 159633736
• Molecular Formula: C33H35ClN6O2
• Molecular Weight: 583.14 g/mol
• Exact Mass: 582.25
• IUPAC Name: 7-[[2-chloro-4-(1-methylpiperidin-4-yl)phenyl]methyl]-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(Cc4ccc(C5CCN(C)CC5)cc4Cl)nc32)nc1
• InChI: InChI=1S/C33H35ClN6O2/c1-21-6-5-7-22(2)31(21)39-20-26-18-35-29(37-32(26)40(33(39)41)30-11-10-27(42-4)19-36-30)17-25-9-8-24(16-28(25)34)23-12-14-38(3)15-13-23/h5-11,16,18-19,23H,12-15,17,20H2,1-4H3
• InChIKey: CXPSGVMZODYTLW-UHFFFAOYSA-N
• XLogP: 6.83
• TPSA: 74.69 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.14
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 7-[[2-chloro-4-(1-methylpiperidin-4-yl)phenyl]methyl]-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-(1-methylpiperidin-4-yl)phenyl]methyl]-3-(2,6-dimethylphenyl)-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one (CID 159633736) is 7-[[2-chloro-4-(1-methylpiperidin-4-yl)phenyl]methyl]-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-(1-methylpiperidin-4-yl)phenyl]methyl]-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-(1-methylpiperidin-4-yl)phenyl]methyl]-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(Cc4ccc(C5CCN(C)CC5)cc4Cl)nc32)nc1.

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

The InChIKey is CXPSGVMZODYTLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35ClN6O2/c1-21-6-5-7-22(2)31(21)39-20-26-18-35-29(37-32(26)40(33(39)41)30-11-10-27(42-4)19-36-30)17-25-9-8-24(16-28(25)34)23-12-14-38(3)15-13-23/h5-11,16,18-19,23H,12-15,17,20H2,1-4H3.

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

7-[[2-chloro-4-(1-methylpiperidin-4-yl)phenyl]methyl]-3-(2,6-dimethylphenyl)-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one has a molecular weight of 583.14 g/mol, XLogP of 6.83, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[[2-chloro-4-(1-methylpiperidin-4-yl)phenyl]methyl]-3-(2,6-dimethylphenyl)-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 159633736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).