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

C32H34ClN7O2 — CID 155054939

About 7-[2-chloro-4-(1-methylpiperidin-4-yl)anilino]-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)anilino]-3-(2,6-dimethylphenyl)-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one (PubChem CID 155054939) has the molecular formula C32H34ClN7O2 and a molecular weight of 584.12 g/mol. Its IUPAC name is 7-[2-chloro-4-(1-methylpiperidin-4-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-(1-methylpiperidin-4-yl)anilino]-3-(2,6-dimethylphenyl)-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one
• PubChem CID: 155054939
• Molecular Formula: C32H34ClN7O2
• Molecular Weight: 584.12 g/mol
• Exact Mass: 583.25
• IUPAC Name: 7-[2-chloro-4-(1-methylpiperidin-4-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(C5CCN(C)CC5)cc4Cl)nc32)nc1
• InChI: InChI=1S/C32H34ClN7O2/c1-20-6-5-7-21(2)29(20)39-19-24-17-35-31(37-30(24)40(32(39)41)28-11-9-25(42-4)18-34-28)36-27-10-8-23(16-26(27)33)22-12-14-38(3)15-13-22/h5-11,16-18,22H,12-15,19H2,1-4H3,(H,35,36,37)
• InChIKey: BWOWYLGWLAFIQB-UHFFFAOYSA-N
• XLogP: 6.98
• TPSA: 86.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.12
LogP ≤ 5	6.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 7-[2-chloro-4-(1-methylpiperidin-4-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-(1-methylpiperidin-4-yl)anilino]-3-(2,6-dimethylphenyl)-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one (CID 155054939) is 7-[2-chloro-4-(1-methylpiperidin-4-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-(1-methylpiperidin-4-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-(1-methylpiperidin-4-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(C5CCN(C)CC5)cc4Cl)nc32)nc1.

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

The InChIKey is BWOWYLGWLAFIQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34ClN7O2/c1-20-6-5-7-21(2)29(20)39-19-24-17-35-31(37-30(24)40(32(39)41)28-11-9-25(42-4)18-34-28)36-27-10-8-23(16-26(27)33)22-12-14-38(3)15-13-22/h5-11,16-18,22H,12-15,19H2,1-4H3,(H,35,36,37).

What are the key properties of 7-[2-chloro-4-(1-methylpiperidin-4-yl)anilino]-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)anilino]-3-(2,6-dimethylphenyl)-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one has a molecular weight of 584.12 g/mol, XLogP of 6.98, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-chloro-4-(1-methylpiperidin-4-yl)anilino]-3-(2,6-dimethylphenyl)-1-(5-methoxy-2-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 155054939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).