9-[(1S)-1-(4-fluorophenyl)ethyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one

C22H21FN4O — CID 129140252

IUPAC9-[(1S)-1-(4-fluorophenyl)ethyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one
SMILESCC(C)c1ccccc1-c1ncc2[nH]c(=O)n([C@@H](C)c3ccc(F)cc3)c2n1
InChIInChI=1S/C22H21FN4O/c1-13(2)17-6-4-5-7-18(17)20-24-12-19-21(26-20)27(22(28)25-19)14(3)15-8-10-16(23)11-9-15/h4-14H,1-3H3,(H,25,28)/t14-/m0/s1
InChIKeyGWFMHAOARYKEDP-AWEZNQCLSA-N
MW376.44 g/mol
LogP4.66
Rot. Bonds4

About 9-[(1S)-1-(4-fluorophenyl)ethyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one

9-[(1S)-1-(4-fluorophenyl)ethyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one (PubChem CID 129140252) has the molecular formula C22H21FN4O and a molecular weight of 376.44 g/mol. Its IUPAC name is 9-[(1S)-1-(4-fluorophenyl)ethyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one.

Molecular Properties

Compound Name9-[(1S)-1-(4-fluorophenyl)ethyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one
PubChem CID129140252
Molecular FormulaC22H21FN4O
Molecular Weight376.44 g/mol
Exact Mass376.17
IUPAC Name9-[(1S)-1-(4-fluorophenyl)ethyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one
SMILESCC(C)c1ccccc1-c1ncc2[nH]c(=O)n([C@@H](C)c3ccc(F)cc3)c2n1
InChIInChI=1S/C22H21FN4O/c1-13(2)17-6-4-5-7-18(17)20-24-12-19-21(26-20)27(22(28)25-19)14(3)15-8-10-16(23)11-9-15/h4-14H,1-3H3,(H,25,28)/t14-/m0/s1
InChIKeyGWFMHAOARYKEDP-AWEZNQCLSA-N
XLogP4.66
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.44
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-[(1S)-1-(4-fluorophenyl)ethyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one?
The IUPAC name of 9-[(1S)-1-(4-fluorophenyl)ethyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one (CID 129140252) is 9-[(1S)-1-(4-fluorophenyl)ethyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one.
What is the SMILES notation for 9-[(1S)-1-(4-fluorophenyl)ethyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one?
The canonical SMILES for 9-[(1S)-1-(4-fluorophenyl)ethyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one is CC(C)c1ccccc1-c1ncc2[nH]c(=O)n([C@@H](C)c3ccc(F)cc3)c2n1.
What is the InChIKey of 9-[(1S)-1-(4-fluorophenyl)ethyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one?
The InChIKey is GWFMHAOARYKEDP-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H21FN4O/c1-13(2)17-6-4-5-7-18(17)20-24-12-19-21(26-20)27(22(28)25-19)14(3)15-8-10-16(23)11-9-15/h4-14H,1-3H3,(H,25,28)/t14-/m0/s1.
What are the key properties of 9-[(1S)-1-(4-fluorophenyl)ethyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one?
9-[(1S)-1-(4-fluorophenyl)ethyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one has a molecular weight of 376.44 g/mol, XLogP of 4.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(1S)-1-(4-fluorophenyl)ethyl]-2-(2-propan-2-ylphenyl)-7H-purin-8-one is sourced from PubChem (CID 129140252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).