[3-[2-[(3-cyano-1-bicyclo[1.1.1]pentanyl)amino]-6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-9-[(2,4-dimethoxyphenyl)methyl]-8-oxopurin-7-yl]-2,2-difluoropropyl] hydrogen sulfate

C34H33F2N7O8S — CID 177248329

About [3-[2-[(3-cyano-1-bicyclo[1.1.1]pentanyl)amino]-6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-9-[(2,4-dimethoxyphenyl)methyl]-8-oxopurin-7-yl]-2,2-difluoropropyl] hydrogen sulfate

[3-[2-[(3-cyano-1-bicyclo[1.1.1]pentanyl)amino]-6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-9-[(2,4-dimethoxyphenyl)methyl]-8-oxopurin-7-yl]-2,2-difluoropropyl] hydrogen sulfate (PubChem CID 177248329) has the molecular formula C34H33F2N7O8S and a molecular weight of 737.74 g/mol. Its IUPAC name is [3-[2-[(3-cyano-1-bicyclo[1.1.1]pentanyl)amino]-6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-9-[(2,4-dimethoxyphenyl)methyl]-8-oxopurin-7-yl]-2,2-difluoropropyl] hydrogen sulfate.

Molecular Properties

• Compound Name: [3-[2-[(3-cyano-1-bicyclo[1.1.1]pentanyl)amino]-6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-9-[(2,4-dimethoxyphenyl)methyl]-8-oxopurin-7-yl]-2,2-difluoropropyl] hydrogen sulfate
• PubChem CID: 177248329
• Molecular Formula: C34H33F2N7O8S
• Molecular Weight: 737.74 g/mol
• Exact Mass: 737.21
• IUPAC Name: [3-[2-[(3-cyano-1-bicyclo[1.1.1]pentanyl)amino]-6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-9-[(2,4-dimethoxyphenyl)methyl]-8-oxopurin-7-yl]-2,2-difluoropropyl] hydrogen sulfate
• SMILES: COc1ccc(Cn2c(=O)n(CC(F)(F)COS(=O)(=O)O)c3c(Oc4c(C)cc(/C=C/C#N)cc4C)nc(NC45CC(C#N)(C4)C5)nc32)c(OC)c1
• InChI: InChI=1S/C34H33F2N7O8S/c1-20-10-22(6-5-9-37)11-21(2)27(20)51-29-26-28(39-30(40-29)41-33-14-32(15-33,16-33)17-38)42(13-23-7-8-24(48-3)12-25(23)49-4)31(44)43(26)18-34(35,36)19-50-52(45,46)47/h5-8,10-12H,13-16,18-19H2,1-4H3,(H,39,40,41)(H,45,46,47)/b6-5+
• InChIKey: WIEPZUBSNLOMOX-AATRIKPKSA-N
• XLogP: 4.92
• TPSA: 203.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	737.74
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[2-[(3-cyano-1-bicyclo[1.1.1]pentanyl)amino]-6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-9-[(2,4-dimethoxyphenyl)methyl]-8-oxopurin-7-yl]-2,2-difluoropropyl] hydrogen sulfate?

The IUPAC name of [3-[2-[(3-cyano-1-bicyclo[1.1.1]pentanyl)amino]-6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-9-[(2,4-dimethoxyphenyl)methyl]-8-oxopurin-7-yl]-2,2-difluoropropyl] hydrogen sulfate (CID 177248329) is [3-[2-[(3-cyano-1-bicyclo[1.1.1]pentanyl)amino]-6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-9-[(2,4-dimethoxyphenyl)methyl]-8-oxopurin-7-yl]-2,2-difluoropropyl] hydrogen sulfate.

What is the SMILES notation for [3-[2-[(3-cyano-1-bicyclo[1.1.1]pentanyl)amino]-6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-9-[(2,4-dimethoxyphenyl)methyl]-8-oxopurin-7-yl]-2,2-difluoropropyl] hydrogen sulfate?

The canonical SMILES for [3-[2-[(3-cyano-1-bicyclo[1.1.1]pentanyl)amino]-6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-9-[(2,4-dimethoxyphenyl)methyl]-8-oxopurin-7-yl]-2,2-difluoropropyl] hydrogen sulfate is COc1ccc(Cn2c(=O)n(CC(F)(F)COS(=O)(=O)O)c3c(Oc4c(C)cc(/C=C/C#N)cc4C)nc(NC45CC(C#N)(C4)C5)nc32)c(OC)c1.

What is the InChIKey of [3-[2-[(3-cyano-1-bicyclo[1.1.1]pentanyl)amino]-6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-9-[(2,4-dimethoxyphenyl)methyl]-8-oxopurin-7-yl]-2,2-difluoropropyl] hydrogen sulfate?

The InChIKey is WIEPZUBSNLOMOX-AATRIKPKSA-N. The full InChI is InChI=1S/C34H33F2N7O8S/c1-20-10-22(6-5-9-37)11-21(2)27(20)51-29-26-28(39-30(40-29)41-33-14-32(15-33,16-33)17-38)42(13-23-7-8-24(48-3)12-25(23)49-4)31(44)43(26)18-34(35,36)19-50-52(45,46)47/h5-8,10-12H,13-16,18-19H2,1-4H3,(H,39,40,41)(H,45,46,47)/b6-5+.

What are the key properties of [3-[2-[(3-cyano-1-bicyclo[1.1.1]pentanyl)amino]-6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-9-[(2,4-dimethoxyphenyl)methyl]-8-oxopurin-7-yl]-2,2-difluoropropyl] hydrogen sulfate?

[3-[2-[(3-cyano-1-bicyclo[1.1.1]pentanyl)amino]-6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-9-[(2,4-dimethoxyphenyl)methyl]-8-oxopurin-7-yl]-2,2-difluoropropyl] hydrogen sulfate has a molecular weight of 737.74 g/mol, XLogP of 4.92, 14 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-[(3-cyano-1-bicyclo[1.1.1]pentanyl)amino]-6-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenoxy]-9-[(2,4-dimethoxyphenyl)methyl]-8-oxopurin-7-yl]-2,2-difluoropropyl] hydrogen sulfate is sourced from PubChem (CID 177248329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).