5-[6-amino-5-fluoro-2-(4-methylsulfonylphenyl)pyrimidin-4-yl]-1-cyclopentylpyridin-2-one

C21H21FN4O3S — CID 175582373

IUPAC5-[6-amino-5-fluoro-2-(4-methylsulfonylphenyl)pyrimidin-4-yl]-1-cyclopentylpyridin-2-one
SMILESCS(=O)(=O)c1ccc(-c2nc(N)c(F)c(-c3ccc(=O)n(C4CCCC4)c3)n2)cc1
InChIInChI=1S/C21H21FN4O3S/c1-30(28,29)16-9-6-13(7-10-16)21-24-19(18(22)20(23)25-21)14-8-11-17(27)26(12-14)15-4-2-3-5-15/h6-12,15H,2-5H2,1H3,(H2,23,24,25)
InChIKeyQXSPJJFKULUKKP-UHFFFAOYSA-N
MW428.49 g/mol
LogP3.21
Rot. Bonds4

About 5-[6-amino-5-fluoro-2-(4-methylsulfonylphenyl)pyrimidin-4-yl]-1-cyclopentylpyridin-2-one

5-[6-amino-5-fluoro-2-(4-methylsulfonylphenyl)pyrimidin-4-yl]-1-cyclopentylpyridin-2-one (PubChem CID 175582373) has the molecular formula C21H21FN4O3S and a molecular weight of 428.49 g/mol. Its IUPAC name is 5-[6-amino-5-fluoro-2-(4-methylsulfonylphenyl)pyrimidin-4-yl]-1-cyclopentylpyridin-2-one.

Molecular Properties

Compound Name5-[6-amino-5-fluoro-2-(4-methylsulfonylphenyl)pyrimidin-4-yl]-1-cyclopentylpyridin-2-one
PubChem CID175582373
Molecular FormulaC21H21FN4O3S
Molecular Weight428.49 g/mol
Exact Mass428.13
IUPAC Name5-[6-amino-5-fluoro-2-(4-methylsulfonylphenyl)pyrimidin-4-yl]-1-cyclopentylpyridin-2-one
SMILESCS(=O)(=O)c1ccc(-c2nc(N)c(F)c(-c3ccc(=O)n(C4CCCC4)c3)n2)cc1
InChIInChI=1S/C21H21FN4O3S/c1-30(28,29)16-9-6-13(7-10-16)21-24-19(18(22)20(23)25-21)14-8-11-17(27)26(12-14)15-4-2-3-5-15/h6-12,15H,2-5H2,1H3,(H2,23,24,25)
InChIKeyQXSPJJFKULUKKP-UHFFFAOYSA-N
XLogP3.21
TPSA107.94 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

5-[6-amino-5-fluoro-2-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]pyrimidin-4-yl]-1-cyclopentylpyridin-2-one
CID 175582426
5-[6-amino-2-[4-(dimethylamino)phenyl]-5-fluoropyrimidin-4-yl]-1-methylpyridin-2-one
CID 175582360
4-amino-1-cyclopentyl-5-fluoropyrimidin-2-one;ethane
CID 143702965
5-[6-amino-5-fluoro-2-(5-piperidin-1-yl-2-pyridinyl)pyrimidin-4-yl]-1-propan-2-ylpyridin-2-one
CID 175582346
1-cyclohexyl-5-(4-methylsulfonylphenyl)-3-(trifluoromethyl)-1,2,4-triazole
CID 22661016
6,7-dimethoxy-2-(4-methylsulfonylphenyl)quinazolin-4-amine
CID 74250739
(3S)-4-cyclopentyl-3-[3-(4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]morpholine
CID 100660221
3-(4-methylsulfonylphenyl)-5-[(2R)-oxolan-2-yl]-1,2,4-oxadiazole
CID 124505405
2-N-methyl-6-(4-methylsulfonylphenyl)-1,3,5-triazine-2,4-diamine
CID 141343837
trans-(1R,3R)-3-[2-(4-methylsulfonylphenyl)imidazol-1-yl]cyclohexan-1-amine
CID 154566008
1-cyclopentyl-5-[5-fluoro-2-[(5-morpholin-4-yl-2-pyridinyl)amino]pyrimidin-4-yl]pyridin-2-one
CID 175582353
3-[3-(4-methylsulfonylphenyl)-1,2,4-oxadiazol-5-yl]bicyclo[3.3.1]nonan-9-amine
CID 128744634

Frequently Asked Questions

What is the IUPAC name of 5-[6-amino-5-fluoro-2-(4-methylsulfonylphenyl)pyrimidin-4-yl]-1-cyclopentylpyridin-2-one?
The IUPAC name of 5-[6-amino-5-fluoro-2-(4-methylsulfonylphenyl)pyrimidin-4-yl]-1-cyclopentylpyridin-2-one (CID 175582373) is 5-[6-amino-5-fluoro-2-(4-methylsulfonylphenyl)pyrimidin-4-yl]-1-cyclopentylpyridin-2-one.
What is the SMILES notation for 5-[6-amino-5-fluoro-2-(4-methylsulfonylphenyl)pyrimidin-4-yl]-1-cyclopentylpyridin-2-one?
The canonical SMILES for 5-[6-amino-5-fluoro-2-(4-methylsulfonylphenyl)pyrimidin-4-yl]-1-cyclopentylpyridin-2-one is CS(=O)(=O)c1ccc(-c2nc(N)c(F)c(-c3ccc(=O)n(C4CCCC4)c3)n2)cc1.
What is the InChIKey of 5-[6-amino-5-fluoro-2-(4-methylsulfonylphenyl)pyrimidin-4-yl]-1-cyclopentylpyridin-2-one?
The InChIKey is QXSPJJFKULUKKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN4O3S/c1-30(28,29)16-9-6-13(7-10-16)21-24-19(18(22)20(23)25-21)14-8-11-17(27)26(12-14)15-4-2-3-5-15/h6-12,15H,2-5H2,1H3,(H2,23,24,25).
What are the key properties of 5-[6-amino-5-fluoro-2-(4-methylsulfonylphenyl)pyrimidin-4-yl]-1-cyclopentylpyridin-2-one?
5-[6-amino-5-fluoro-2-(4-methylsulfonylphenyl)pyrimidin-4-yl]-1-cyclopentylpyridin-2-one has a molecular weight of 428.49 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-amino-5-fluoro-2-(4-methylsulfonylphenyl)pyrimidin-4-yl]-1-cyclopentylpyridin-2-one is sourced from PubChem (CID 175582373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).