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

C20H25F2N5O3S — CID 171483362

IUPAC3-fluoro-5-[5-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-1-(3-methylbut-2-enyl)pyridin-2-one
SMILESCC(C)=CCn1cc(-c2nc(NC3CCN(S(C)(=O)=O)CC3)ncc2F)cc(F)c1=O
InChIInChI=1S/C20H25F2N5O3S/c1-13(2)4-7-26-12-14(10-16(21)19(26)28)18-17(22)11-23-20(25-18)24-15-5-8-27(9-6-15)31(3,29)30/h4,10-12,15H,5-9H2,1-3H3,(H,23,24,25)
InChIKeyVJKJINYBTJTKRN-UHFFFAOYSA-N
MW453.52 g/mol
LogP2.39
Rot. Bonds6

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

3-fluoro-5-[5-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-1-(3-methylbut-2-enyl)pyridin-2-one (PubChem CID 171483362) has the molecular formula C20H25F2N5O3S and a molecular weight of 453.52 g/mol. Its IUPAC name is 3-fluoro-5-[5-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-1-(3-methylbut-2-enyl)pyridin-2-one.

Molecular Properties

Compound Name3-fluoro-5-[5-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-1-(3-methylbut-2-enyl)pyridin-2-one
PubChem CID171483362
Molecular FormulaC20H25F2N5O3S
Molecular Weight453.52 g/mol
Exact Mass453.16
IUPAC Name3-fluoro-5-[5-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-1-(3-methylbut-2-enyl)pyridin-2-one
SMILESCC(C)=CCn1cc(-c2nc(NC3CCN(S(C)(=O)=O)CC3)ncc2F)cc(F)c1=O
InChIInChI=1S/C20H25F2N5O3S/c1-13(2)4-7-26-12-14(10-16(21)19(26)28)18-17(22)11-23-20(25-18)24-15-5-8-27(9-6-15)31(3,29)30/h4,10-12,15H,5-9H2,1-3H3,(H,23,24,25)
InChIKeyVJKJINYBTJTKRN-UHFFFAOYSA-N
XLogP2.39
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 ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-fluoro-5-[5-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-1-propan-2-ylpyridin-2-one
CID 171483365
4-[6-(dimethylamino)-5-fluoro-3-pyridinyl]-5-fluoro-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine
CID 171617204
8-fluoro-6-[5-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]quinoline-4-carboxylic acid
CID 164570492
5-fluoro-N-(1-methylsulfonylpiperidin-4-yl)-4-(2-propan-2-yl-1,3-thiazol-5-yl)pyrimidin-2-amine
CID 164588471
4-(2-ethyl-4-methyl-1,3-thiazol-5-yl)-5-fluoro-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine
CID 167193062
4-(5-fluoro-6-propan-2-yloxy-3-pyridinyl)-5-methoxy-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine
CID 171617205
4-(2-cyclopropyl-4-methyl-1,3-thiazol-5-yl)-5-fluoro-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine
CID 167193069
2-[5-[5-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]ethanol
CID 167193631
5-[5-fluoro-2-[(1-propan-2-ylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-1-propan-2-ylpyridin-2-one
CID 171483359
3-[5-[5-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-4-(trifluoromethyl)-1,3-thiazol-2-yl]cyclobutan-1-ol
CID 167193437
4-[2-[[tert-butyl(dimethyl)silyl]oxymethyl]-4-methyl-1,3-thiazol-5-yl]-5-fluoro-N-(1-methylsulfonylpiperidin-4-yl)pyrimidin-2-amine
CID 172798088
6-(difluoromethyl)-8-ethyl-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[2,3-d]pyrimidin-7-one
CID 167189811

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[5-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-1-(3-methylbut-2-enyl)pyridin-2-one?
The IUPAC name of 3-fluoro-5-[5-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-1-(3-methylbut-2-enyl)pyridin-2-one (CID 171483362) is 3-fluoro-5-[5-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-1-(3-methylbut-2-enyl)pyridin-2-one.
What is the SMILES notation for 3-fluoro-5-[5-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-1-(3-methylbut-2-enyl)pyridin-2-one?
The canonical SMILES for 3-fluoro-5-[5-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-1-(3-methylbut-2-enyl)pyridin-2-one is CC(C)=CCn1cc(-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-(3-methylbut-2-enyl)pyridin-2-one?
The InChIKey is VJKJINYBTJTKRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F2N5O3S/c1-13(2)4-7-26-12-14(10-16(21)19(26)28)18-17(22)11-23-20(25-18)24-15-5-8-27(9-6-15)31(3,29)30/h4,10-12,15H,5-9H2,1-3H3,(H,23,24,25).
What are the key properties of 3-fluoro-5-[5-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-1-(3-methylbut-2-enyl)pyridin-2-one?
3-fluoro-5-[5-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-1-(3-methylbut-2-enyl)pyridin-2-one has a molecular weight of 453.52 g/mol, XLogP of 2.39, 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-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]-1-(3-methylbut-2-enyl)pyridin-2-one is sourced from PubChem (CID 171483362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).