9-[[4-(3,3-difluoropyrrolidine-1-carbonyl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one

C26H25F2N5O2 — CID 129140137

IUPAC9-[[4-(3,3-difluoropyrrolidine-1-carbonyl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one
SMILESCC(C)c1ccccc1-c1ncc2[nH]c(=O)n(Cc3ccc(C(=O)N4CCC(F)(F)C4)cc3)c2n1
InChIInChI=1S/C26H25F2N5O2/c1-16(2)19-5-3-4-6-20(19)22-29-13-21-23(31-22)33(25(35)30-21)14-17-7-9-18(10-8-17)24(34)32-12-11-26(27,28)15-32/h3-10,13,16H,11-12,14-15H2,1-2H3,(H,30,35)
InChIKeyHKDACUANWRYQSY-UHFFFAOYSA-N
MW477.52 g/mol
LogP4.44
Rot. Bonds5

About 9-[[4-(3,3-difluoropyrrolidine-1-carbonyl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one

9-[[4-(3,3-difluoropyrrolidine-1-carbonyl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one (PubChem CID 129140137) has the molecular formula C26H25F2N5O2 and a molecular weight of 477.52 g/mol. Its IUPAC name is 9-[[4-(3,3-difluoropyrrolidine-1-carbonyl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one.

Molecular Properties

Compound Name9-[[4-(3,3-difluoropyrrolidine-1-carbonyl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one
PubChem CID129140137
Molecular FormulaC26H25F2N5O2
Molecular Weight477.52 g/mol
Exact Mass477.20
IUPAC Name9-[[4-(3,3-difluoropyrrolidine-1-carbonyl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one
SMILESCC(C)c1ccccc1-c1ncc2[nH]c(=O)n(Cc3ccc(C(=O)N4CCC(F)(F)C4)cc3)c2n1
InChIInChI=1S/C26H25F2N5O2/c1-16(2)19-5-3-4-6-20(19)22-29-13-21-23(31-22)33(25(35)30-21)14-17-7-9-18(10-8-17)24(34)32-12-11-26(27,28)15-32/h3-10,13,16H,11-12,14-15H2,1-2H3,(H,30,35)
InChIKeyHKDACUANWRYQSY-UHFFFAOYSA-N
XLogP4.44
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.52
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 9-[[4-(3,3-difluoropyrrolidine-1-carbonyl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 9-[[4-(3,3-difluoropyrrolidine-1-carbonyl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one?
The IUPAC name of 9-[[4-(3,3-difluoropyrrolidine-1-carbonyl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one (CID 129140137) is 9-[[4-(3,3-difluoropyrrolidine-1-carbonyl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one.
What is the SMILES notation for 9-[[4-(3,3-difluoropyrrolidine-1-carbonyl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one?
The canonical SMILES for 9-[[4-(3,3-difluoropyrrolidine-1-carbonyl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one is CC(C)c1ccccc1-c1ncc2[nH]c(=O)n(Cc3ccc(C(=O)N4CCC(F)(F)C4)cc3)c2n1.
What is the InChIKey of 9-[[4-(3,3-difluoropyrrolidine-1-carbonyl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one?
The InChIKey is HKDACUANWRYQSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F2N5O2/c1-16(2)19-5-3-4-6-20(19)22-29-13-21-23(31-22)33(25(35)30-21)14-17-7-9-18(10-8-17)24(34)32-12-11-26(27,28)15-32/h3-10,13,16H,11-12,14-15H2,1-2H3,(H,30,35).
What are the key properties of 9-[[4-(3,3-difluoropyrrolidine-1-carbonyl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one?
9-[[4-(3,3-difluoropyrrolidine-1-carbonyl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one has a molecular weight of 477.52 g/mol, XLogP of 4.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[4-(3,3-difluoropyrrolidine-1-carbonyl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one is sourced from PubChem (CID 129140137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).