3-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-5-hydroxy-7-oxo-5,6-dihydropyrrolo[3,4-d]pyrimidin-2-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile

C23H20N6O3 — CID 177248138

About 3-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-5-hydroxy-7-oxo-5,6-dihydropyrrolo[3,4-d]pyrimidin-2-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile

3-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-5-hydroxy-7-oxo-5,6-dihydropyrrolo[3,4-d]pyrimidin-2-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile (PubChem CID 177248138) has the molecular formula C23H20N6O3 and a molecular weight of 428.45 g/mol. Its IUPAC name is 3-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-5-hydroxy-7-oxo-5,6-dihydropyrrolo[3,4-d]pyrimidin-2-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile.

Molecular Properties

• Compound Name: 3-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-5-hydroxy-7-oxo-5,6-dihydropyrrolo[3,4-d]pyrimidin-2-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile
• PubChem CID: 177248138
• Molecular Formula: C23H20N6O3
• Molecular Weight: 428.45 g/mol
• Exact Mass: 428.16
• IUPAC Name: 3-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-5-hydroxy-7-oxo-5,6-dihydropyrrolo[3,4-d]pyrimidin-2-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile
• SMILES: Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(NC23CC(C#N)(C2)C3)nc2c1C(O)NC2=O
• InChI: InChI=1S/C23H20N6O3/c1-12-6-14(4-3-5-24)7-13(2)17(12)32-20-15-16(19(31)27-18(15)30)26-21(28-20)29-23-8-22(9-23,10-23)11-25/h3-4,6-7,18,30H,8-10H2,1-2H3,(H,27,31)(H,26,28,29)/b4-3+
• InChIKey: LKDGWNICOYIXPT-ONEGZZNKSA-N
• XLogP: 3.02
• TPSA: 143.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.45
LogP ≤ 5	3.02
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-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-5-hydroxy-7-oxo-5,6-dihydropyrrolo[3,4-d]pyrimidin-2-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile?

The IUPAC name of 3-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-5-hydroxy-7-oxo-5,6-dihydropyrrolo[3,4-d]pyrimidin-2-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile (CID 177248138) is 3-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-5-hydroxy-7-oxo-5,6-dihydropyrrolo[3,4-d]pyrimidin-2-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile.

What is the SMILES notation for 3-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-5-hydroxy-7-oxo-5,6-dihydropyrrolo[3,4-d]pyrimidin-2-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile?

The canonical SMILES for 3-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-5-hydroxy-7-oxo-5,6-dihydropyrrolo[3,4-d]pyrimidin-2-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile is Cc1cc(/C=C/C#N)cc(C)c1Oc1nc(NC23CC(C#N)(C2)C3)nc2c1C(O)NC2=O.

What is the InChIKey of 3-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-5-hydroxy-7-oxo-5,6-dihydropyrrolo[3,4-d]pyrimidin-2-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile?

The InChIKey is LKDGWNICOYIXPT-ONEGZZNKSA-N. The full InChI is InChI=1S/C23H20N6O3/c1-12-6-14(4-3-5-24)7-13(2)17(12)32-20-15-16(19(31)27-18(15)30)26-21(28-20)29-23-8-22(9-23,10-23)11-25/h3-4,6-7,18,30H,8-10H2,1-2H3,(H,27,31)(H,26,28,29)/b4-3+.

What are the key properties of 3-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-5-hydroxy-7-oxo-5,6-dihydropyrrolo[3,4-d]pyrimidin-2-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile?

3-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-5-hydroxy-7-oxo-5,6-dihydropyrrolo[3,4-d]pyrimidin-2-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile has a molecular weight of 428.45 g/mol, XLogP of 3.02, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-5-hydroxy-7-oxo-5,6-dihydropyrrolo[3,4-d]pyrimidin-2-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile is sourced from PubChem (CID 177248138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).