3-fluoro-5-[5-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-1-propan-2-ylpyridin-2-one

C18H23F2N5O3S — CID 171483365

IUPAC3-fluoro-5-[5-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-1-propan-2-ylpyridin-2-one
SMILESCC(C)n1cc(-c2nc(NC3CCN(S(C)(=O)=O)CC3)ncc2F)cc(F)c1=O
InChIInChI=1S/C18H23F2N5O3S/c1-11(2)25-10-12(8-14(19)17(25)26)16-15(20)9-21-18(23-16)22-13-4-6-24(7-5-13)29(3,27)28/h8-11,13H,4-7H2,1-3H3,(H,21,22,23)
InChIKeyRKHWNORSXIRCFS-UHFFFAOYSA-N
MW427.48 g/mol
LogP2.00
Rot. Bonds5

About 3-fluoro-5-[5-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-1-propan-2-ylpyridin-2-one

3-fluoro-5-[5-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-1-propan-2-ylpyridin-2-one (PubChem CID 171483365) has the molecular formula C18H23F2N5O3S and a molecular weight of 427.48 g/mol. Its IUPAC name is 3-fluoro-5-[5-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-1-propan-2-ylpyridin-2-one.

Molecular Properties

Compound Name3-fluoro-5-[5-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-1-propan-2-ylpyridin-2-one
PubChem CID171483365
Molecular FormulaC18H23F2N5O3S
Molecular Weight427.48 g/mol
Exact Mass427.15
IUPAC Name3-fluoro-5-[5-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-1-propan-2-ylpyridin-2-one
SMILESCC(C)n1cc(-c2nc(NC3CCN(S(C)(=O)=O)CC3)ncc2F)cc(F)c1=O
InChIInChI=1S/C18H23F2N5O3S/c1-11(2)25-10-12(8-14(19)17(25)26)16-15(20)9-21-18(23-16)22-13-4-6-24(7-5-13)29(3,27)28/h8-11,13H,4-7H2,1-3H3,(H,21,22,23)
InChIKeyRKHWNORSXIRCFS-UHFFFAOYSA-N
XLogP2.00
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-fluoro-5-[5-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-1-propan-2-ylpyridin-2-one with MolForge

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Related Compounds

3-fluoro-5-[5-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-1-(3-methylbut-2-enyl)pyridin-2-one
CID 171483362
5-[5-fluoro-2-[(1-propan-2-ylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-1-propan-2-ylpyridin-2-one
CID 171483359
4-[6-(dimethylamino)-5-fluoro-3-pyridinyl]-5-fluoro-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine
CID 171617204
5-fluoro-N-(1-methylsulfonylpiperidin-4-yl)-4-(2-propan-2-yl-1,3-thiazol-5-yl)pyrimidin-2-amine
CID 164588471
4-(5-fluoro-6-propan-2-yloxy-3-pyridinyl)-5-methoxy-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine
CID 171617205
8-fluoro-6-[5-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]quinoline-4-carboxylic acid
CID 164570492
6-methyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one
CID 164925501
4-(2-cyclopropyl-4-methyl-1,3-thiazol-5-yl)-5-fluoro-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine
CID 167193069
4-[2-cyclopropyl-4-(difluoromethyl)-1,3-thiazol-5-yl]-5-fluoro-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine
CID 172787334
4-(2-ethyl-4-methyl-1,3-thiazol-5-yl)-5-fluoro-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine
CID 167193062
6-(difluoromethyl)-8-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one
CID 167189811
4-[4-[[5-fluoro-4-(8-fluoro-4-propan-2-yl-2,3-dihydro-1,4-benzoxazin-6-yl)pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylpiperidine-1-carboxylic acid
CID 170319612

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[5-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-1-propan-2-ylpyridin-2-one?
The IUPAC name of 3-fluoro-5-[5-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-1-propan-2-ylpyridin-2-one (CID 171483365) is 3-fluoro-5-[5-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-1-propan-2-ylpyridin-2-one.
What is the SMILES notation for 3-fluoro-5-[5-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-1-propan-2-ylpyridin-2-one?
The canonical SMILES for 3-fluoro-5-[5-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-1-propan-2-ylpyridin-2-one is CC(C)n1cc(-c2nc(NC3CCN(S(C)(=O)=O)CC3)ncc2F)cc(F)c1=O.
What is the InChIKey of 3-fluoro-5-[5-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-1-propan-2-ylpyridin-2-one?
The InChIKey is RKHWNORSXIRCFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23F2N5O3S/c1-11(2)25-10-12(8-14(19)17(25)26)16-15(20)9-21-18(23-16)22-13-4-6-24(7-5-13)29(3,27)28/h8-11,13H,4-7H2,1-3H3,(H,21,22,23).
What are the key properties of 3-fluoro-5-[5-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-1-propan-2-ylpyridin-2-one?
3-fluoro-5-[5-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-1-propan-2-ylpyridin-2-one has a molecular weight of 427.48 g/mol, XLogP of 2.00, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[5-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-1-propan-2-ylpyridin-2-one is sourced from PubChem (CID 171483365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).