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

C27H26N6O2 — CID 177248057

About 3-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-5-methyl-7-oxo-6-prop-2-enyl-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-7-oxo-6-prop-2-enyl-5H-pyrrolo[3,4-d]pyrimidin-2-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile (PubChem CID 177248057) has the molecular formula C27H26N6O2 and a molecular weight of 466.55 g/mol. Its IUPAC name is 3-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-5-methyl-7-oxo-6-prop-2-enyl-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-7-oxo-6-prop-2-enyl-5H-pyrrolo[3,4-d]pyrimidin-2-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile
• PubChem CID: 177248057
• Molecular Formula: C27H26N6O2
• Molecular Weight: 466.55 g/mol
• Exact Mass: 466.21
• IUPAC Name: 3-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-5-methyl-7-oxo-6-prop-2-enyl-5H-pyrrolo[3,4-d]pyrimidin-2-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile
• SMILES: C=CCN1C(=O)c2nc(NC34CC(C#N)(C3)C4)nc(Oc3c(C)cc(/C=C/C#N)cc3C)c2C1C
• InChI: InChI=1S/C27H26N6O2/c1-5-9-33-18(4)20-21(24(33)34)30-25(32-27-12-26(13-27,14-27)15-29)31-23(20)35-22-16(2)10-19(7-6-8-28)11-17(22)3/h5-7,10-11,18H,1,9,12-14H2,2-4H3,(H,30,31,32)/b7-6+
• InChIKey: LVVFEAFJIUXGPF-VOTSOKGWSA-N
• XLogP: 4.98
• TPSA: 114.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	466.55
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-5-methyl-7-oxo-6-prop-2-enyl-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-7-oxo-6-prop-2-enyl-5H-pyrrolo[3,4-d]pyrimidin-2-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile (CID 177248057) is 3-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-5-methyl-7-oxo-6-prop-2-enyl-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-7-oxo-6-prop-2-enyl-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-7-oxo-6-prop-2-enyl-5H-pyrrolo[3,4-d]pyrimidin-2-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile is C=CCN1C(=O)c2nc(NC34CC(C#N)(C3)C4)nc(Oc3c(C)cc(/C=C/C#N)cc3C)c2C1C.

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

The InChIKey is LVVFEAFJIUXGPF-VOTSOKGWSA-N. The full InChI is InChI=1S/C27H26N6O2/c1-5-9-33-18(4)20-21(24(33)34)30-25(32-27-12-26(13-27,14-27)15-29)31-23(20)35-22-16(2)10-19(7-6-8-28)11-17(22)3/h5-7,10-11,18H,1,9,12-14H2,2-4H3,(H,30,31,32)/b7-6+.

What are the key properties of 3-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-5-methyl-7-oxo-6-prop-2-enyl-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-7-oxo-6-prop-2-enyl-5H-pyrrolo[3,4-d]pyrimidin-2-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile has a molecular weight of 466.55 g/mol, XLogP of 4.98, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-5-methyl-7-oxo-6-prop-2-enyl-5H-pyrrolo[3,4-d]pyrimidin-2-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile is sourced from PubChem (CID 177248057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).