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

C25H24FN5O2 — CID 129139733

IUPAC9-[[4-(3-fluoroazetidine-1-carbonyl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one
SMILESCC(C)c1ccccc1-c1ncc2[nH]c(=O)n(Cc3ccc(C(=O)N4CC(F)C4)cc3)c2n1
InChIInChI=1S/C25H24FN5O2/c1-15(2)19-5-3-4-6-20(19)22-27-11-21-23(29-22)31(25(33)28-21)12-16-7-9-17(10-8-16)24(32)30-13-18(26)14-30/h3-11,15,18H,12-14H2,1-2H3,(H,28,33)
InChIKeyXABXFYMFYJJKTK-UHFFFAOYSA-N
MW445.50 g/mol
LogP3.75
Rot. Bonds5

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

9-[[4-(3-fluoroazetidine-1-carbonyl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one (PubChem CID 129139733) has the molecular formula C25H24FN5O2 and a molecular weight of 445.50 g/mol. Its IUPAC name is 9-[[4-(3-fluoroazetidine-1-carbonyl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one.

Molecular Properties

Compound Name9-[[4-(3-fluoroazetidine-1-carbonyl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one
PubChem CID129139733
Molecular FormulaC25H24FN5O2
Molecular Weight445.50 g/mol
Exact Mass445.19
IUPAC Name9-[[4-(3-fluoroazetidine-1-carbonyl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one
SMILESCC(C)c1ccccc1-c1ncc2[nH]c(=O)n(Cc3ccc(C(=O)N4CC(F)C4)cc3)c2n1
InChIInChI=1S/C25H24FN5O2/c1-15(2)19-5-3-4-6-20(19)22-27-11-21-23(29-22)31(25(33)28-21)12-16-7-9-17(10-8-16)24(32)30-13-18(26)14-30/h3-11,15,18H,12-14H2,1-2H3,(H,28,33)
InChIKeyXABXFYMFYJJKTK-UHFFFAOYSA-N
XLogP3.75
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.50
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-[[4-(3-fluoroazetidine-1-carbonyl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one?
The IUPAC name of 9-[[4-(3-fluoroazetidine-1-carbonyl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one (CID 129139733) is 9-[[4-(3-fluoroazetidine-1-carbonyl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one.
What is the SMILES notation for 9-[[4-(3-fluoroazetidine-1-carbonyl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one?
The canonical SMILES for 9-[[4-(3-fluoroazetidine-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)N4CC(F)C4)cc3)c2n1.
What is the InChIKey of 9-[[4-(3-fluoroazetidine-1-carbonyl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one?
The InChIKey is XABXFYMFYJJKTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN5O2/c1-15(2)19-5-3-4-6-20(19)22-27-11-21-23(29-22)31(25(33)28-21)12-16-7-9-17(10-8-16)24(32)30-13-18(26)14-30/h3-11,15,18H,12-14H2,1-2H3,(H,28,33).
What are the key properties of 9-[[4-(3-fluoroazetidine-1-carbonyl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one?
9-[[4-(3-fluoroazetidine-1-carbonyl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one has a molecular weight of 445.50 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[4-(3-fluoroazetidine-1-carbonyl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one is sourced from PubChem (CID 129139733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).