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

C29H28N8O2 — CID 177247964

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

3-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-5-methyl-6-[(2-methylpyrazol-3-yl)methyl]-7-oxo-5H-pyrrolo[3,4-d]pyrimidin-2-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile (PubChem CID 177247964) has the molecular formula C29H28N8O2 and a molecular weight of 520.60 g/mol. Its IUPAC name is 3-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-5-methyl-6-[(2-methylpyrazol-3-yl)methyl]-7-oxo-5H-pyrrolo[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-methyl-6-[(2-methylpyrazol-3-yl)methyl]-7-oxo-5H-pyrrolo[3,4-d]pyrimidin-2-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile
• PubChem CID: 177247964
• Molecular Formula: C29H28N8O2
• Molecular Weight: 520.60 g/mol
• Exact Mass: 520.23
• IUPAC Name: 3-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-5-methyl-6-[(2-methylpyrazol-3-yl)methyl]-7-oxo-5H-pyrrolo[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(C)N(Cc1ccnn1C)C2=O
• InChI: InChI=1S/C29H28N8O2/c1-17-10-20(6-5-8-30)11-18(2)24(17)39-25-22-19(3)37(12-21-7-9-32-36(21)4)26(38)23(22)33-27(34-25)35-29-13-28(14-29,15-29)16-31/h5-7,9-11,19H,12-15H2,1-4H3,(H,33,34,35)/b6-5+
• InChIKey: VNBVGPQIBJGBTK-AATRIKPKSA-N
• XLogP: 4.73
• TPSA: 132.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.60
LogP ≤ 5	4.73
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]-5-methyl-6-[(2-methylpyrazol-3-yl)methyl]-7-oxo-5H-pyrrolo[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-methyl-6-[(2-methylpyrazol-3-yl)methyl]-7-oxo-5H-pyrrolo[3,4-d]pyrimidin-2-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile (CID 177247964) is 3-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-5-methyl-6-[(2-methylpyrazol-3-yl)methyl]-7-oxo-5H-pyrrolo[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-methyl-6-[(2-methylpyrazol-3-yl)methyl]-7-oxo-5H-pyrrolo[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-methyl-6-[(2-methylpyrazol-3-yl)methyl]-7-oxo-5H-pyrrolo[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(C)N(Cc1ccnn1C)C2=O.

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

The InChIKey is VNBVGPQIBJGBTK-AATRIKPKSA-N. The full InChI is InChI=1S/C29H28N8O2/c1-17-10-20(6-5-8-30)11-18(2)24(17)39-25-22-19(3)37(12-21-7-9-32-36(21)4)26(38)23(22)33-27(34-25)35-29-13-28(14-29,15-29)16-31/h5-7,9-11,19H,12-15H2,1-4H3,(H,33,34,35)/b6-5+.

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

3-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-5-methyl-6-[(2-methylpyrazol-3-yl)methyl]-7-oxo-5H-pyrrolo[3,4-d]pyrimidin-2-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile has a molecular weight of 520.60 g/mol, XLogP of 4.73, 7 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]-5-methyl-6-[(2-methylpyrazol-3-yl)methyl]-7-oxo-5H-pyrrolo[3,4-d]pyrimidin-2-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile is sourced from PubChem (CID 177247964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).