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

C16H19F2N5O3S — CID 171483364

IUPAC3-fluoro-5-[5-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-1-methylpyridin-2-one
SMILESCn1cc(-c2nc(NC3CCN(S(C)(=O)=O)CC3)ncc2F)cc(F)c1=O
InChIInChI=1S/C16H19F2N5O3S/c1-22-9-10(7-12(17)15(22)24)14-13(18)8-19-16(21-14)20-11-3-5-23(6-4-11)27(2,25)26/h7-9,11H,3-6H2,1-2H3,(H,19,20,21)
InChIKeyCAXBXKYGOFJRDO-UHFFFAOYSA-N
MW399.42 g/mol
LogP0.96
Rot. Bonds4

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

3-fluoro-5-[5-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-1-methylpyridin-2-one (PubChem CID 171483364) has the molecular formula C16H19F2N5O3S and a molecular weight of 399.42 g/mol. Its IUPAC name is 3-fluoro-5-[5-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-1-methylpyridin-2-one.

Molecular Properties

Compound Name3-fluoro-5-[5-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-1-methylpyridin-2-one
PubChem CID171483364
Molecular FormulaC16H19F2N5O3S
Molecular Weight399.42 g/mol
Exact Mass399.12
IUPAC Name3-fluoro-5-[5-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-1-methylpyridin-2-one
SMILESCn1cc(-c2nc(NC3CCN(S(C)(=O)=O)CC3)ncc2F)cc(F)c1=O
InChIInChI=1S/C16H19F2N5O3S/c1-22-9-10(7-12(17)15(22)24)14-13(18)8-19-16(21-14)20-11-3-5-23(6-4-11)27(2,25)26/h7-9,11H,3-6H2,1-2H3,(H,19,20,21)
InChIKeyCAXBXKYGOFJRDO-UHFFFAOYSA-N
XLogP0.96
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.42
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[5-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-1-methylpyridin-2-one?
The IUPAC name of 3-fluoro-5-[5-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-1-methylpyridin-2-one (CID 171483364) is 3-fluoro-5-[5-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-1-methylpyridin-2-one.
What is the SMILES notation for 3-fluoro-5-[5-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-1-methylpyridin-2-one?
The canonical SMILES for 3-fluoro-5-[5-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-1-methylpyridin-2-one is Cn1cc(-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-methylpyridin-2-one?
The InChIKey is CAXBXKYGOFJRDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F2N5O3S/c1-22-9-10(7-12(17)15(22)24)14-13(18)8-19-16(21-14)20-11-3-5-23(6-4-11)27(2,25)26/h7-9,11H,3-6H2,1-2H3,(H,19,20,21).
What are the key properties of 3-fluoro-5-[5-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-1-methylpyridin-2-one?
3-fluoro-5-[5-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-1-methylpyridin-2-one has a molecular weight of 399.42 g/mol, XLogP of 0.96, 4 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-methylpyridin-2-one is sourced from PubChem (CID 171483364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).