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

C27H27F2N5O2 — CID 129139867

IUPAC9-[[4-(4,4-difluoropiperidine-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)CC4)cc3)c2n1
InChIInChI=1S/C27H27F2N5O2/c1-17(2)20-5-3-4-6-21(20)23-30-15-22-24(32-23)34(26(36)31-22)16-18-7-9-19(10-8-18)25(35)33-13-11-27(28,29)12-14-33/h3-10,15,17H,11-14,16H2,1-2H3,(H,31,36)
InChIKeyJSTMLJGOTMJPLU-UHFFFAOYSA-N
MW491.54 g/mol
LogP4.83
Rot. Bonds5

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

9-[[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one (PubChem CID 129139867) has the molecular formula C27H27F2N5O2 and a molecular weight of 491.54 g/mol. Its IUPAC name is 9-[[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one.

Molecular Properties

Compound Name9-[[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one
PubChem CID129139867
Molecular FormulaC27H27F2N5O2
Molecular Weight491.54 g/mol
Exact Mass491.21
IUPAC Name9-[[4-(4,4-difluoropiperidine-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)CC4)cc3)c2n1
InChIInChI=1S/C27H27F2N5O2/c1-17(2)20-5-3-4-6-21(20)23-30-15-22-24(32-23)34(26(36)31-22)16-18-7-9-19(10-8-18)25(35)33-13-11-27(28,29)12-14-33/h3-10,15,17H,11-14,16H2,1-2H3,(H,31,36)
InChIKeyJSTMLJGOTMJPLU-UHFFFAOYSA-N
XLogP4.83
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.54
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-[[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one?
The IUPAC name of 9-[[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one (CID 129139867) is 9-[[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one.
What is the SMILES notation for 9-[[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one?
The canonical SMILES for 9-[[4-(4,4-difluoropiperidine-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)CC4)cc3)c2n1.
What is the InChIKey of 9-[[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one?
The InChIKey is JSTMLJGOTMJPLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F2N5O2/c1-17(2)20-5-3-4-6-21(20)23-30-15-22-24(32-23)34(26(36)31-22)16-18-7-9-19(10-8-18)25(35)33-13-11-27(28,29)12-14-33/h3-10,15,17H,11-14,16H2,1-2H3,(H,31,36).
What are the key properties of 9-[[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one?
9-[[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one has a molecular weight of 491.54 g/mol, XLogP of 4.83, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[[4-(4,4-difluoropiperidine-1-carbonyl)phenyl]methyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one is sourced from PubChem (CID 129139867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).