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

C20H27F2N5O3S — CID 171483373

IUPAC3-fluoro-5-[5-fluoro-2-[(1-propan-2-ylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-1-propan-2-ylpyridin-2-one
SMILESCC(C)n1cc(-c2nc(NC3CCN(S(=O)(=O)C(C)C)CC3)ncc2F)cc(F)c1=O
InChIInChI=1S/C20H27F2N5O3S/c1-12(2)27-11-14(9-16(21)19(27)28)18-17(22)10-23-20(25-18)24-15-5-7-26(8-6-15)31(29,30)13(3)4/h9-13,15H,5-8H2,1-4H3,(H,23,24,25)
InChIKeyGNNDMTRFOVNPKK-UHFFFAOYSA-N
MW455.53 g/mol
LogP2.78
Rot. Bonds6

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

3-fluoro-5-[5-fluoro-2-[(1-propan-2-ylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-1-propan-2-ylpyridin-2-one (PubChem CID 171483373) has the molecular formula C20H27F2N5O3S and a molecular weight of 455.53 g/mol. Its IUPAC name is 3-fluoro-5-[5-fluoro-2-[(1-propan-2-ylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-1-propan-2-ylpyridin-2-one.

Molecular Properties

Compound Name3-fluoro-5-[5-fluoro-2-[(1-propan-2-ylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-1-propan-2-ylpyridin-2-one
PubChem CID171483373
Molecular FormulaC20H27F2N5O3S
Molecular Weight455.53 g/mol
Exact Mass455.18
IUPAC Name3-fluoro-5-[5-fluoro-2-[(1-propan-2-ylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-1-propan-2-ylpyridin-2-one
SMILESCC(C)n1cc(-c2nc(NC3CCN(S(=O)(=O)C(C)C)CC3)ncc2F)cc(F)c1=O
InChIInChI=1S/C20H27F2N5O3S/c1-12(2)27-11-14(9-16(21)19(27)28)18-17(22)10-23-20(25-18)24-15-5-7-26(8-6-15)31(29,30)13(3)4/h9-13,15H,5-8H2,1-4H3,(H,23,24,25)
InChIKeyGNNDMTRFOVNPKK-UHFFFAOYSA-N
XLogP2.78
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.53
LogP ≤ 52.78
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-propan-2-ylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-1-propan-2-ylpyridin-2-one?
The IUPAC name of 3-fluoro-5-[5-fluoro-2-[(1-propan-2-ylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-1-propan-2-ylpyridin-2-one (CID 171483373) is 3-fluoro-5-[5-fluoro-2-[(1-propan-2-ylsulfonylpiperidin-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-propan-2-ylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-1-propan-2-ylpyridin-2-one?
The canonical SMILES for 3-fluoro-5-[5-fluoro-2-[(1-propan-2-ylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-1-propan-2-ylpyridin-2-one is CC(C)n1cc(-c2nc(NC3CCN(S(=O)(=O)C(C)C)CC3)ncc2F)cc(F)c1=O.
What is the InChIKey of 3-fluoro-5-[5-fluoro-2-[(1-propan-2-ylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-1-propan-2-ylpyridin-2-one?
The InChIKey is GNNDMTRFOVNPKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F2N5O3S/c1-12(2)27-11-14(9-16(21)19(27)28)18-17(22)10-23-20(25-18)24-15-5-7-26(8-6-15)31(29,30)13(3)4/h9-13,15H,5-8H2,1-4H3,(H,23,24,25).
What are the key properties of 3-fluoro-5-[5-fluoro-2-[(1-propan-2-ylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-1-propan-2-ylpyridin-2-one?
3-fluoro-5-[5-fluoro-2-[(1-propan-2-ylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-1-propan-2-ylpyridin-2-one has a molecular weight of 455.53 g/mol, XLogP of 2.78, 6 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-propan-2-ylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-1-propan-2-ylpyridin-2-one is sourced from PubChem (CID 171483373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).