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

C25H22F2N6O3 — CID 177248115

About 3-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-5-[difluoro(methoxy)methyl]-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-[difluoro(methoxy)methyl]-7-oxo-5,6-dihydropyrrolo[3,4-d]pyrimidin-2-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile (PubChem CID 177248115) has the molecular formula C25H22F2N6O3 and a molecular weight of 492.49 g/mol. Its IUPAC name is 3-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-5-[difluoro(methoxy)methyl]-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-[difluoro(methoxy)methyl]-7-oxo-5,6-dihydropyrrolo[3,4-d]pyrimidin-2-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile
• PubChem CID: 177248115
• Molecular Formula: C25H22F2N6O3
• Molecular Weight: 492.49 g/mol
• Exact Mass: 492.17
• IUPAC Name: 3-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-5-[difluoro(methoxy)methyl]-7-oxo-5,6-dihydropyrrolo[3,4-d]pyrimidin-2-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile
• SMILES: COC(F)(F)C1NC(=O)c2nc(NC34CC(C#N)(C3)C4)nc(Oc3c(C)cc(/C=C/C#N)cc3C)c21
• InChI: InChI=1S/C25H22F2N6O3/c1-13-7-15(5-4-6-28)8-14(2)18(13)36-21-16-17(20(34)31-19(16)25(26,27)35-3)30-22(32-21)33-24-9-23(10-24,11-24)12-29/h4-5,7-8,19H,9-11H2,1-3H3,(H,31,34)(H,30,32,33)/b5-4+
• InChIKey: KHAGYJXDQORJHV-SNAWJCMRSA-N
• XLogP: 4.30
• TPSA: 132.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.49
LogP ≤ 5	4.30
H-Bond Donors ≤ 5	2
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-[difluoro(methoxy)methyl]-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-[difluoro(methoxy)methyl]-7-oxo-5,6-dihydropyrrolo[3,4-d]pyrimidin-2-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile (CID 177248115) is 3-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-5-[difluoro(methoxy)methyl]-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-[difluoro(methoxy)methyl]-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-[difluoro(methoxy)methyl]-7-oxo-5,6-dihydropyrrolo[3,4-d]pyrimidin-2-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile is COC(F)(F)C1NC(=O)c2nc(NC34CC(C#N)(C3)C4)nc(Oc3c(C)cc(/C=C/C#N)cc3C)c21.

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

The InChIKey is KHAGYJXDQORJHV-SNAWJCMRSA-N. The full InChI is InChI=1S/C25H22F2N6O3/c1-13-7-15(5-4-6-28)8-14(2)18(13)36-21-16-17(20(34)31-19(16)25(26,27)35-3)30-22(32-21)33-24-9-23(10-24,11-24)12-29/h4-5,7-8,19H,9-11H2,1-3H3,(H,31,34)(H,30,32,33)/b5-4+.

What are the key properties of 3-[[4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-5-[difluoro(methoxy)methyl]-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-[difluoro(methoxy)methyl]-7-oxo-5,6-dihydropyrrolo[3,4-d]pyrimidin-2-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile has a molecular weight of 492.49 g/mol, XLogP of 4.30, 7 rotatable bonds, 2 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-[difluoro(methoxy)methyl]-7-oxo-5,6-dihydropyrrolo[3,4-d]pyrimidin-2-yl]amino]bicyclo[1.1.1]pentane-1-carbonitrile is sourced from PubChem (CID 177248115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).