4-[[9-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]-8-(furan-2-yl)-6-methylpurin-2-yl]amino]benzonitrile

C28H21N7O — CID 11670022

About 4-[[9-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]-8-(furan-2-yl)-6-methylpurin-2-yl]amino]benzonitrile

4-[[9-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]-8-(furan-2-yl)-6-methylpurin-2-yl]amino]benzonitrile (PubChem CID 11670022) has the molecular formula C28H21N7O and a molecular weight of 471.52 g/mol. Its IUPAC name is 4-[[9-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]-8-(furan-2-yl)-6-methylpurin-2-yl]amino]benzonitrile.

Molecular Properties

• Compound Name: 4-[[9-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]-8-(furan-2-yl)-6-methylpurin-2-yl]amino]benzonitrile
• PubChem CID: 11670022
• Molecular Formula: C28H21N7O
• Molecular Weight: 471.52 g/mol
• Exact Mass: 471.18
• IUPAC Name: 4-[[9-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]-8-(furan-2-yl)-6-methylpurin-2-yl]amino]benzonitrile
• SMILES: Cc1cc(/C=C/C#N)cc(C)c1-n1c(-c2ccco2)nc2c(C)nc(Nc3ccc(C#N)cc3)nc21
• InChI: InChI=1S/C28H21N7O/c1-17-14-21(6-4-12-29)15-18(2)25(17)35-26(23-7-5-13-36-23)33-24-19(3)31-28(34-27(24)35)32-22-10-8-20(16-30)9-11-22/h4-11,13-15H,1-3H3,(H,31,32,34)/b6-4+
• InChIKey: LVRBHCYXWNVGGM-GQCTYLIASA-N
• XLogP: 6.15
• TPSA: 116.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.52
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[9-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]-8-(furan-2-yl)-6-methylpurin-2-yl]amino]benzonitrile?

The IUPAC name of 4-[[9-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]-8-(furan-2-yl)-6-methylpurin-2-yl]amino]benzonitrile (CID 11670022) is 4-[[9-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]-8-(furan-2-yl)-6-methylpurin-2-yl]amino]benzonitrile.

What is the SMILES notation for 4-[[9-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]-8-(furan-2-yl)-6-methylpurin-2-yl]amino]benzonitrile?

The canonical SMILES for 4-[[9-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]-8-(furan-2-yl)-6-methylpurin-2-yl]amino]benzonitrile is Cc1cc(/C=C/C#N)cc(C)c1-n1c(-c2ccco2)nc2c(C)nc(Nc3ccc(C#N)cc3)nc21.

What is the InChIKey of 4-[[9-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]-8-(furan-2-yl)-6-methylpurin-2-yl]amino]benzonitrile?

The InChIKey is LVRBHCYXWNVGGM-GQCTYLIASA-N. The full InChI is InChI=1S/C28H21N7O/c1-17-14-21(6-4-12-29)15-18(2)25(17)35-26(23-7-5-13-36-23)33-24-19(3)31-28(34-27(24)35)32-22-10-8-20(16-30)9-11-22/h4-11,13-15H,1-3H3,(H,31,32,34)/b6-4+.

What are the key properties of 4-[[9-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]-8-(furan-2-yl)-6-methylpurin-2-yl]amino]benzonitrile?

4-[[9-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]-8-(furan-2-yl)-6-methylpurin-2-yl]amino]benzonitrile has a molecular weight of 471.52 g/mol, XLogP of 6.15, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[9-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]-8-(furan-2-yl)-6-methylpurin-2-yl]amino]benzonitrile is sourced from PubChem (CID 11670022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).