3-[[6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-8-oxo-7,9-dihydropurin-2-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile

C22H19N7O2 — CID 177247829

About 3-[[6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-8-oxo-7,9-dihydropurin-2-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile

3-[[6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-8-oxo-7,9-dihydropurin-2-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile (PubChem CID 177247829) has the molecular formula C22H19N7O2 and a molecular weight of 413.44 g/mol. Its IUPAC name is 3-[[6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-8-oxo-7,9-dihydropurin-2-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile.

Molecular Properties

• Compound Name: 3-[[6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-8-oxo-7,9-dihydropurin-2-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile
• PubChem CID: 177247829
• Molecular Formula: C22H19N7O2
• Molecular Weight: 413.44 g/mol
• Exact Mass: 413.16
• IUPAC Name: 3-[[6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-8-oxo-7,9-dihydropurin-2-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile
• SMILES: Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(NC23CC(C#N)(C2)C3)nc2[nH]c(=O)[nH]c12
• InChI: InChI=1S/C22H19N7O2/c1-12-6-14(4-3-5-23)7-13(2)16(12)31-18-15-17(27-20(30)25-15)26-19(28-18)29-22-8-21(9-22,10-22)11-24/h3-4,6-7H,8-10H2,1-2H3,(H3,25,26,27,28,29,30)/b4-3+
• InChIKey: WXYGWCIMIDXLCY-ONEGZZNKSA-N
• XLogP: 3.45
• TPSA: 143.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.44
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-8-oxo-7,9-dihydropurin-2-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile?

The IUPAC name of 3-[[6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-8-oxo-7,9-dihydropurin-2-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile (CID 177247829) is 3-[[6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-8-oxo-7,9-dihydropurin-2-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile.

What is the SMILES notation for 3-[[6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-8-oxo-7,9-dihydropurin-2-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile?

The canonical SMILES for 3-[[6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-8-oxo-7,9-dihydropurin-2-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile is Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(NC23CC(C#N)(C2)C3)nc2[nH]c(=O)[nH]c12.

What is the InChIKey of 3-[[6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-8-oxo-7,9-dihydropurin-2-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile?

The InChIKey is WXYGWCIMIDXLCY-ONEGZZNKSA-N. The full InChI is InChI=1S/C22H19N7O2/c1-12-6-14(4-3-5-23)7-13(2)16(12)31-18-15-17(27-20(30)25-15)26-19(28-18)29-22-8-21(9-22,10-22)11-24/h3-4,6-7H,8-10H2,1-2H3,(H3,25,26,27,28,29,30)/b4-3+.

What are the key properties of 3-[[6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-8-oxo-7,9-dihydropurin-2-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile?

3-[[6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-8-oxo-7,9-dihydropurin-2-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile has a molecular weight of 413.44 g/mol, XLogP of 3.45, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-8-oxo-7,9-dihydropurin-2-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile is sourced from PubChem (CID 177247829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).