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

C23H19F2N7O2 — CID 177248394

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

3-[[6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-7-(difluoromethyl)-8-oxo-9H-purin-2-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile (PubChem CID 177248394) has the molecular formula C23H19F2N7O2 and a molecular weight of 463.45 g/mol. Its IUPAC name is 3-[[6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-7-(difluoromethyl)-8-oxo-9H-purin-2-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile.

Molecular Properties

• Compound Name: 3-[[6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-7-(difluoromethyl)-8-oxo-9H-purin-2-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile
• PubChem CID: 177248394
• Molecular Formula: C23H19F2N7O2
• Molecular Weight: 463.45 g/mol
• Exact Mass: 463.16
• IUPAC Name: 3-[[6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-7-(difluoromethyl)-8-oxo-9H-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)nc2[nH]c(=O)n(C(F)F)c12
• InChI: InChI=1S/C23H19F2N7O2/c1-12-6-14(4-3-5-26)7-13(2)16(12)34-18-15-17(29-21(33)32(15)19(24)25)28-20(30-18)31-23-8-22(9-23,10-23)11-27/h3-4,6-7,19H,8-10H2,1-2H3,(H2,28,29,30,31,33)/b4-3+
• InChIKey: UNJRGXLHDKFJSO-ONEGZZNKSA-N
• XLogP: 4.32
• TPSA: 132.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.45
LogP ≤ 5	4.32
H-Bond Donors ≤ 5	2
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-[[6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-7-(difluoromethyl)-8-oxo-9H-purin-2-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile?

The IUPAC name of 3-[[6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-7-(difluoromethyl)-8-oxo-9H-purin-2-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile (CID 177248394) is 3-[[6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-7-(difluoromethyl)-8-oxo-9H-purin-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]-7-(difluoromethyl)-8-oxo-9H-purin-2-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile?

The canonical SMILES for 3-[[6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-7-(difluoromethyl)-8-oxo-9H-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)nc2[nH]c(=O)n(C(F)F)c12.

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

The InChIKey is UNJRGXLHDKFJSO-ONEGZZNKSA-N. The full InChI is InChI=1S/C23H19F2N7O2/c1-12-6-14(4-3-5-26)7-13(2)16(12)34-18-15-17(29-21(33)32(15)19(24)25)28-20(30-18)31-23-8-22(9-23,10-23)11-27/h3-4,6-7,19H,8-10H2,1-2H3,(H2,28,29,30,31,33)/b4-3+.

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

3-[[6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-7-(difluoromethyl)-8-oxo-9H-purin-2-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile has a molecular weight of 463.45 g/mol, XLogP of 4.32, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-7-(difluoromethyl)-8-oxo-9H-purin-2-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile is sourced from PubChem (CID 177248394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).