3-(4-ethyl-2,6-dimethylphenyl)-7-[4-(4-methylpiperazin-1-yl)anilino]-1-(3-tricyclo[3.3.1.03,7]nonanyl)-4H-pyrimido[4,5-d]pyrimidin-2-one

C36H45N7O — CID 162766760

About 3-(4-ethyl-2,6-dimethylphenyl)-7-[4-(4-methylpiperazin-1-yl)anilino]-1-(3-tricyclo[3.3.1.03,7]nonanyl)-4H-pyrimido[4,5-d]pyrimidin-2-one

3-(4-ethyl-2,6-dimethylphenyl)-7-[4-(4-methylpiperazin-1-yl)anilino]-1-(3-tricyclo[3.3.1.03,7]nonanyl)-4H-pyrimido[4,5-d]pyrimidin-2-one (PubChem CID 162766760) has the molecular formula C36H45N7O and a molecular weight of 591.80 g/mol. Its IUPAC name is 3-(4-ethyl-2,6-dimethylphenyl)-7-[4-(4-methylpiperazin-1-yl)anilino]-1-(3-tricyclo[3.3.1.03,7]nonanyl)-4H-pyrimido[4,5-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 3-(4-ethyl-2,6-dimethylphenyl)-7-[4-(4-methylpiperazin-1-yl)anilino]-1-(3-tricyclo[3.3.1.03,7]nonanyl)-4H-pyrimido[4,5-d]pyrimidin-2-one
• PubChem CID: 162766760
• Molecular Formula: C36H45N7O
• Molecular Weight: 591.80 g/mol
• Exact Mass: 591.37
• IUPAC Name: 3-(4-ethyl-2,6-dimethylphenyl)-7-[4-(4-methylpiperazin-1-yl)anilino]-1-(3-tricyclo[3.3.1.03,7]nonanyl)-4H-pyrimido[4,5-d]pyrimidin-2-one
• SMILES: CCc1cc(C)c(N2Cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc3N(C34CC5CC(CC3C5)C4)C2=O)c(C)c1
• InChI: InChI=1S/C36H45N7O/c1-5-25-14-23(2)32(24(3)15-25)42-22-28-21-37-34(38-30-6-8-31(9-7-30)41-12-10-40(4)11-13-41)39-33(28)43(35(42)44)36-19-26-16-27(20-36)18-29(36)17-26/h6-9,14-15,21,26-27,29H,5,10-13,16-20,22H2,1-4H3,(H,37,38,39)
• InChIKey: CUTFABLRBZVWFJ-UHFFFAOYSA-N
• XLogP: 6.68
• TPSA: 67.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.80
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethyl-2,6-dimethylphenyl)-7-[4-(4-methylpiperazin-1-yl)anilino]-1-(3-tricyclo[3.3.1.03,7]nonanyl)-4H-pyrimido[4,5-d]pyrimidin-2-one?

The IUPAC name of 3-(4-ethyl-2,6-dimethylphenyl)-7-[4-(4-methylpiperazin-1-yl)anilino]-1-(3-tricyclo[3.3.1.03,7]nonanyl)-4H-pyrimido[4,5-d]pyrimidin-2-one (CID 162766760) is 3-(4-ethyl-2,6-dimethylphenyl)-7-[4-(4-methylpiperazin-1-yl)anilino]-1-(3-tricyclo[3.3.1.03,7]nonanyl)-4H-pyrimido[4,5-d]pyrimidin-2-one.

What is the SMILES notation for 3-(4-ethyl-2,6-dimethylphenyl)-7-[4-(4-methylpiperazin-1-yl)anilino]-1-(3-tricyclo[3.3.1.03,7]nonanyl)-4H-pyrimido[4,5-d]pyrimidin-2-one?

The canonical SMILES for 3-(4-ethyl-2,6-dimethylphenyl)-7-[4-(4-methylpiperazin-1-yl)anilino]-1-(3-tricyclo[3.3.1.03,7]nonanyl)-4H-pyrimido[4,5-d]pyrimidin-2-one is CCc1cc(C)c(N2Cc3cnc(Nc4ccc(N5CCN(C)CC5)cc4)nc3N(C34CC5CC(CC3C5)C4)C2=O)c(C)c1.

What is the InChIKey of 3-(4-ethyl-2,6-dimethylphenyl)-7-[4-(4-methylpiperazin-1-yl)anilino]-1-(3-tricyclo[3.3.1.03,7]nonanyl)-4H-pyrimido[4,5-d]pyrimidin-2-one?

The InChIKey is CUTFABLRBZVWFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45N7O/c1-5-25-14-23(2)32(24(3)15-25)42-22-28-21-37-34(38-30-6-8-31(9-7-30)41-12-10-40(4)11-13-41)39-33(28)43(35(42)44)36-19-26-16-27(20-36)18-29(36)17-26/h6-9,14-15,21,26-27,29H,5,10-13,16-20,22H2,1-4H3,(H,37,38,39).

What are the key properties of 3-(4-ethyl-2,6-dimethylphenyl)-7-[4-(4-methylpiperazin-1-yl)anilino]-1-(3-tricyclo[3.3.1.03,7]nonanyl)-4H-pyrimido[4,5-d]pyrimidin-2-one?

3-(4-ethyl-2,6-dimethylphenyl)-7-[4-(4-methylpiperazin-1-yl)anilino]-1-(3-tricyclo[3.3.1.03,7]nonanyl)-4H-pyrimido[4,5-d]pyrimidin-2-one has a molecular weight of 591.80 g/mol, XLogP of 6.68, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-ethyl-2,6-dimethylphenyl)-7-[4-(4-methylpiperazin-1-yl)anilino]-1-(3-tricyclo[3.3.1.03,7]nonanyl)-4H-pyrimido[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 162766760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).