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

C20H25F2N5O3S — CID 171483368

IUPAC5-[2-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]-5-fluoropyrimidin-4-yl]-3-fluoro-1-propan-2-ylpyridin-2-one
SMILESCC(C)n1cc(-c2nc(NC3CCN(S(=O)(=O)C4CC4)CC3)ncc2F)cc(F)c1=O
InChIInChI=1S/C20H25F2N5O3S/c1-12(2)27-11-13(9-16(21)19(27)28)18-17(22)10-23-20(25-18)24-14-5-7-26(8-6-14)31(29,30)15-3-4-15/h9-12,14-15H,3-8H2,1-2H3,(H,23,24,25)
InChIKeyHHDLSFXBYBJQPJ-UHFFFAOYSA-N
MW453.52 g/mol
LogP2.53
Rot. Bonds6

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

5-[2-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]-5-fluoropyrimidin-4-yl]-3-fluoro-1-propan-2-ylpyridin-2-one (PubChem CID 171483368) has the molecular formula C20H25F2N5O3S and a molecular weight of 453.52 g/mol. Its IUPAC name is 5-[2-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]-5-fluoropyrimidin-4-yl]-3-fluoro-1-propan-2-ylpyridin-2-one.

Molecular Properties

Compound Name5-[2-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]-5-fluoropyrimidin-4-yl]-3-fluoro-1-propan-2-ylpyridin-2-one
PubChem CID171483368
Molecular FormulaC20H25F2N5O3S
Molecular Weight453.52 g/mol
Exact Mass453.16
IUPAC Name5-[2-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]-5-fluoropyrimidin-4-yl]-3-fluoro-1-propan-2-ylpyridin-2-one
SMILESCC(C)n1cc(-c2nc(NC3CCN(S(=O)(=O)C4CC4)CC3)ncc2F)cc(F)c1=O
InChIInChI=1S/C20H25F2N5O3S/c1-12(2)27-11-13(9-16(21)19(27)28)18-17(22)10-23-20(25-18)24-14-5-7-26(8-6-14)31(29,30)15-3-4-15/h9-12,14-15H,3-8H2,1-2H3,(H,23,24,25)
InChIKeyHHDLSFXBYBJQPJ-UHFFFAOYSA-N
XLogP2.53
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.52
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[2-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]-5-fluoropyrimidin-4-yl]-3-fluoro-1-propan-2-ylpyridin-2-one?
The IUPAC name of 5-[2-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]-5-fluoropyrimidin-4-yl]-3-fluoro-1-propan-2-ylpyridin-2-one (CID 171483368) is 5-[2-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]-5-fluoropyrimidin-4-yl]-3-fluoro-1-propan-2-ylpyridin-2-one.
What is the SMILES notation for 5-[2-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]-5-fluoropyrimidin-4-yl]-3-fluoro-1-propan-2-ylpyridin-2-one?
The canonical SMILES for 5-[2-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]-5-fluoropyrimidin-4-yl]-3-fluoro-1-propan-2-ylpyridin-2-one is CC(C)n1cc(-c2nc(NC3CCN(S(=O)(=O)C4CC4)CC3)ncc2F)cc(F)c1=O.
What is the InChIKey of 5-[2-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]-5-fluoropyrimidin-4-yl]-3-fluoro-1-propan-2-ylpyridin-2-one?
The InChIKey is HHDLSFXBYBJQPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F2N5O3S/c1-12(2)27-11-13(9-16(21)19(27)28)18-17(22)10-23-20(25-18)24-14-5-7-26(8-6-14)31(29,30)15-3-4-15/h9-12,14-15H,3-8H2,1-2H3,(H,23,24,25).
What are the key properties of 5-[2-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]-5-fluoropyrimidin-4-yl]-3-fluoro-1-propan-2-ylpyridin-2-one?
5-[2-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]-5-fluoropyrimidin-4-yl]-3-fluoro-1-propan-2-ylpyridin-2-one has a molecular weight of 453.52 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]-5-fluoropyrimidin-4-yl]-3-fluoro-1-propan-2-ylpyridin-2-one is sourced from PubChem (CID 171483368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).