3-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-2-(cyanomethyl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile

C24H20N8O — CID 177247776

About 3-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-2-(cyanomethyl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile

3-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-2-(cyanomethyl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile (PubChem CID 177247776) has the molecular formula C24H20N8O and a molecular weight of 436.48 g/mol. Its IUPAC name is 3-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-2-(cyanomethyl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile.

Molecular Properties

• Compound Name: 3-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-2-(cyanomethyl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile
• PubChem CID: 177247776
• Molecular Formula: C24H20N8O
• Molecular Weight: 436.48 g/mol
• Exact Mass: 436.18
• IUPAC Name: 3-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-2-(cyanomethyl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile
• SMILES: Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(NC23CC(C#N)(C2)C3)nc2nn(CC#N)cc12
• InChI: InChI=1S/C24H20N8O/c1-15-8-17(4-3-5-25)9-16(2)19(15)33-21-18-10-32(7-6-26)31-20(18)28-22(29-21)30-24-11-23(12-24,13-24)14-27/h3-4,8-10H,7,11-13H2,1-2H3,(H,28,30,31)/b4-3+
• InChIKey: VODFHDXAIXCLRJ-ONEGZZNKSA-N
• XLogP: 4.15
• TPSA: 136.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	436.48
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-2-(cyanomethyl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile?

The IUPAC name of 3-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-2-(cyanomethyl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile (CID 177247776) is 3-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-2-(cyanomethyl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile.

What is the SMILES notation for 3-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-2-(cyanomethyl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile?

The canonical SMILES for 3-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-2-(cyanomethyl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile is Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(NC23CC(C#N)(C2)C3)nc2nn(CC#N)cc12.

What is the InChIKey of 3-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-2-(cyanomethyl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile?

The InChIKey is VODFHDXAIXCLRJ-ONEGZZNKSA-N. The full InChI is InChI=1S/C24H20N8O/c1-15-8-17(4-3-5-25)9-16(2)19(15)33-21-18-10-32(7-6-26)31-20(18)28-22(29-21)30-24-11-23(12-24,13-24)14-27/h3-4,8-10H,7,11-13H2,1-2H3,(H,28,30,31)/b4-3+.

What are the key properties of 3-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-2-(cyanomethyl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile?

3-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-2-(cyanomethyl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile has a molecular weight of 436.48 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-2-(cyanomethyl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile is sourced from PubChem (CID 177247776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).