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

C18H24FN5O3S — CID 171483366

IUPAC5-[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)ccc1=O
InChIInChI=1S/C18H24FN5O3S/c1-12(2)24-11-13(4-5-16(24)25)17-15(19)10-20-18(22-17)21-14-6-8-23(9-7-14)28(3,26)27/h4-5,10-12,14H,6-9H2,1-3H3,(H,20,21,22)
InChIKeyKTGRHXPXJILKRO-UHFFFAOYSA-N
MW409.49 g/mol
LogP1.86
Rot. Bonds5

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

5-[5-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-1-propan-2-ylpyridin-2-one (PubChem CID 171483366) has the molecular formula C18H24FN5O3S and a molecular weight of 409.49 g/mol. Its IUPAC name is 5-[5-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-1-propan-2-ylpyridin-2-one.

Molecular Properties

Compound Name5-[5-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-1-propan-2-ylpyridin-2-one
PubChem CID171483366
Molecular FormulaC18H24FN5O3S
Molecular Weight409.49 g/mol
Exact Mass409.16
IUPAC Name5-[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)ccc1=O
InChIInChI=1S/C18H24FN5O3S/c1-12(2)24-11-13(4-5-16(24)25)17-15(19)10-20-18(22-17)21-14-6-8-23(9-7-14)28(3,26)27/h4-5,10-12,14H,6-9H2,1-3H3,(H,20,21,22)
InChIKeyKTGRHXPXJILKRO-UHFFFAOYSA-N
XLogP1.86
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[5-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-1-propan-2-ylpyridin-2-one?
The IUPAC name of 5-[5-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-1-propan-2-ylpyridin-2-one (CID 171483366) is 5-[5-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-1-propan-2-ylpyridin-2-one.
What is the SMILES notation for 5-[5-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-1-propan-2-ylpyridin-2-one?
The canonical SMILES for 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)ccc1=O.
What is the InChIKey of 5-[5-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-1-propan-2-ylpyridin-2-one?
The InChIKey is KTGRHXPXJILKRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24FN5O3S/c1-12(2)24-11-13(4-5-16(24)25)17-15(19)10-20-18(22-17)21-14-6-8-23(9-7-14)28(3,26)27/h4-5,10-12,14H,6-9H2,1-3H3,(H,20,21,22).
What are the key properties of 5-[5-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-1-propan-2-ylpyridin-2-one?
5-[5-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-1-propan-2-ylpyridin-2-one has a molecular weight of 409.49 g/mol, XLogP of 1.86, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-1-propan-2-ylpyridin-2-one is sourced from PubChem (CID 171483366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).