3-(2,6-dimethylphenyl)-7-[4-(4-methylpiperazin-1-yl)anilino]-1-(3-tricyclo[5.2.1.02,6]decanyl)-4H-pyrimido[4,5-d]pyrimidin-2-one

C35H43N7O — CID 162766752

About 3-(2,6-dimethylphenyl)-7-[4-(4-methylpiperazin-1-yl)anilino]-1-(3-tricyclo[5.2.1.02,6]decanyl)-4H-pyrimido[4,5-d]pyrimidin-2-one

3-(2,6-dimethylphenyl)-7-[4-(4-methylpiperazin-1-yl)anilino]-1-(3-tricyclo[5.2.1.02,6]decanyl)-4H-pyrimido[4,5-d]pyrimidin-2-one (PubChem CID 162766752) has the molecular formula C35H43N7O and a molecular weight of 577.78 g/mol. Its IUPAC name is 3-(2,6-dimethylphenyl)-7-[4-(4-methylpiperazin-1-yl)anilino]-1-(3-tricyclo[5.2.1.02,6]decanyl)-4H-pyrimido[4,5-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 3-(2,6-dimethylphenyl)-7-[4-(4-methylpiperazin-1-yl)anilino]-1-(3-tricyclo[5.2.1.02,6]decanyl)-4H-pyrimido[4,5-d]pyrimidin-2-one
• PubChem CID: 162766752
• Molecular Formula: C35H43N7O
• Molecular Weight: 577.78 g/mol
• Exact Mass: 577.35
• IUPAC Name: 3-(2,6-dimethylphenyl)-7-[4-(4-methylpiperazin-1-yl)anilino]-1-(3-tricyclo[5.2.1.02,6]decanyl)-4H-pyrimido[4,5-d]pyrimidin-2-one
• SMILES: Cc1cccc(C)c1N1Cc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2N(C2CCC3C4CCC(C4)C32)C1=O
• InChI: InChI=1S/C35H43N7O/c1-22-5-4-6-23(2)32(22)41-21-26-20-36-34(37-27-9-11-28(12-10-27)40-17-15-39(3)16-18-40)38-33(26)42(35(41)43)30-14-13-29-24-7-8-25(19-24)31(29)30/h4-6,9-12,20,24-25,29-31H,7-8,13-19,21H2,1-3H3,(H,36,37,38)
• InChIKey: ZOCIEDPZZOWMQC-UHFFFAOYSA-N
• XLogP: 6.36
• TPSA: 67.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.78
LogP ≤ 5	6.36
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-(2,6-dimethylphenyl)-7-[4-(4-methylpiperazin-1-yl)anilino]-1-(3-tricyclo[5.2.1.02,6]decanyl)-4H-pyrimido[4,5-d]pyrimidin-2-one?

The IUPAC name of 3-(2,6-dimethylphenyl)-7-[4-(4-methylpiperazin-1-yl)anilino]-1-(3-tricyclo[5.2.1.02,6]decanyl)-4H-pyrimido[4,5-d]pyrimidin-2-one (CID 162766752) is 3-(2,6-dimethylphenyl)-7-[4-(4-methylpiperazin-1-yl)anilino]-1-(3-tricyclo[5.2.1.02,6]decanyl)-4H-pyrimido[4,5-d]pyrimidin-2-one.

What is the SMILES notation for 3-(2,6-dimethylphenyl)-7-[4-(4-methylpiperazin-1-yl)anilino]-1-(3-tricyclo[5.2.1.02,6]decanyl)-4H-pyrimido[4,5-d]pyrimidin-2-one?

The canonical SMILES for 3-(2,6-dimethylphenyl)-7-[4-(4-methylpiperazin-1-yl)anilino]-1-(3-tricyclo[5.2.1.02,6]decanyl)-4H-pyrimido[4,5-d]pyrimidin-2-one is Cc1cccc(C)c1N1Cc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2N(C2CCC3C4CCC(C4)C32)C1=O.

What is the InChIKey of 3-(2,6-dimethylphenyl)-7-[4-(4-methylpiperazin-1-yl)anilino]-1-(3-tricyclo[5.2.1.02,6]decanyl)-4H-pyrimido[4,5-d]pyrimidin-2-one?

The InChIKey is ZOCIEDPZZOWMQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H43N7O/c1-22-5-4-6-23(2)32(22)41-21-26-20-36-34(37-27-9-11-28(12-10-27)40-17-15-39(3)16-18-40)38-33(26)42(35(41)43)30-14-13-29-24-7-8-25(19-24)31(29)30/h4-6,9-12,20,24-25,29-31H,7-8,13-19,21H2,1-3H3,(H,36,37,38).

What are the key properties of 3-(2,6-dimethylphenyl)-7-[4-(4-methylpiperazin-1-yl)anilino]-1-(3-tricyclo[5.2.1.02,6]decanyl)-4H-pyrimido[4,5-d]pyrimidin-2-one?

3-(2,6-dimethylphenyl)-7-[4-(4-methylpiperazin-1-yl)anilino]-1-(3-tricyclo[5.2.1.02,6]decanyl)-4H-pyrimido[4,5-d]pyrimidin-2-one has a molecular weight of 577.78 g/mol, XLogP of 6.36, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,6-dimethylphenyl)-7-[4-(4-methylpiperazin-1-yl)anilino]-1-(3-tricyclo[5.2.1.02,6]decanyl)-4H-pyrimido[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 162766752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).