3-[[8-anilino-6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-7H-purin-2-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile

C28H24N8O — CID 177248396

About 3-[[8-anilino-6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-7H-purin-2-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile

3-[[8-anilino-6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-7H-purin-2-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile (PubChem CID 177248396) has the molecular formula C28H24N8O and a molecular weight of 488.56 g/mol. Its IUPAC name is 3-[[8-anilino-6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-7H-purin-2-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile.

Molecular Properties

• Compound Name: 3-[[8-anilino-6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-7H-purin-2-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile
• PubChem CID: 177248396
• Molecular Formula: C28H24N8O
• Molecular Weight: 488.56 g/mol
• Exact Mass: 488.21
• IUPAC Name: 3-[[8-anilino-6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-7H-purin-2-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile
• SMILES: Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(NC23CC(C#N)(C2)C3)nc2nc(Nc3ccccc3)[nH]c12
• InChI: InChI=1S/C28H24N8O/c1-17-11-19(7-6-10-29)12-18(2)22(17)37-24-21-23(33-25(32-21)31-20-8-4-3-5-9-20)34-26(35-24)36-28-13-27(14-28,15-28)16-30/h3-9,11-12H,13-15H2,1-2H3,(H3,31,32,33,34,35,36)/b7-6+
• InChIKey: ZAUHXVKTKRXZIO-VOTSOKGWSA-N
• XLogP: 5.90
• TPSA: 135.33 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.56
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	3
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 3-[[8-anilino-6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-7H-purin-2-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile?

The IUPAC name of 3-[[8-anilino-6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-7H-purin-2-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile (CID 177248396) is 3-[[8-anilino-6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-7H-purin-2-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile.

What is the SMILES notation for 3-[[8-anilino-6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-7H-purin-2-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile?

The canonical SMILES for 3-[[8-anilino-6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-7H-purin-2-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile is Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(NC23CC(C#N)(C2)C3)nc2nc(Nc3ccccc3)[nH]c12.

What is the InChIKey of 3-[[8-anilino-6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-7H-purin-2-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile?

The InChIKey is ZAUHXVKTKRXZIO-VOTSOKGWSA-N. The full InChI is InChI=1S/C28H24N8O/c1-17-11-19(7-6-10-29)12-18(2)22(17)37-24-21-23(33-25(32-21)31-20-8-4-3-5-9-20)34-26(35-24)36-28-13-27(14-28,15-28)16-30/h3-9,11-12H,13-15H2,1-2H3,(H3,31,32,33,34,35,36)/b7-6+.

What are the key properties of 3-[[8-anilino-6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-7H-purin-2-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile?

3-[[8-anilino-6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-7H-purin-2-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile has a molecular weight of 488.56 g/mol, XLogP of 5.90, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[8-anilino-6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-7H-purin-2-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile is sourced from PubChem (CID 177248396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).