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

C24H20F3N7O — CID 177247810

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

3-[[6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-7-(2,2,2-trifluoroethyl)purin-2-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile (PubChem CID 177247810) has the molecular formula C24H20F3N7O and a molecular weight of 479.47 g/mol. Its IUPAC name is 3-[[6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-7-(2,2,2-trifluoroethyl)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-(2,2,2-trifluoroethyl)purin-2-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile
• PubChem CID: 177247810
• Molecular Formula: C24H20F3N7O
• Molecular Weight: 479.47 g/mol
• Exact Mass: 479.17
• IUPAC Name: 3-[[6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-7-(2,2,2-trifluoroethyl)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)nc2ncn(CC(F)(F)F)c12
• InChI: InChI=1S/C24H20F3N7O/c1-14-6-16(4-3-5-28)7-15(2)18(14)35-20-17-19(30-13-34(17)12-24(25,26)27)31-21(32-20)33-23-8-22(9-23,10-23)11-29/h3-4,6-7,13H,8-10,12H2,1-2H3,(H,31,32,33)/b4-3+
• InChIKey: OEPITERLJBVPQG-ONEGZZNKSA-N
• XLogP: 5.19
• TPSA: 112.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.47
LogP ≤ 5	5.19
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 3-[[6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-7-(2,2,2-trifluoroethyl)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-(2,2,2-trifluoroethyl)purin-2-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile (CID 177247810) is 3-[[6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-7-(2,2,2-trifluoroethyl)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-(2,2,2-trifluoroethyl)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-(2,2,2-trifluoroethyl)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)nc2ncn(CC(F)(F)F)c12.

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

The InChIKey is OEPITERLJBVPQG-ONEGZZNKSA-N. The full InChI is InChI=1S/C24H20F3N7O/c1-14-6-16(4-3-5-28)7-15(2)18(14)35-20-17-19(30-13-34(17)12-24(25,26)27)31-21(32-20)33-23-8-22(9-23,10-23)11-29/h3-4,6-7,13H,8-10,12H2,1-2H3,(H,31,32,33)/b4-3+.

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

3-[[6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-7-(2,2,2-trifluoroethyl)purin-2-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile has a molecular weight of 479.47 g/mol, XLogP of 5.19, 6 rotatable bonds, 1 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-(2,2,2-trifluoroethyl)purin-2-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile is sourced from PubChem (CID 177247810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).