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

C19H25F2N5O3S — CID 171483376

IUPAC1-butyl-3-fluoro-5-[5-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]pyridin-2-one
SMILESCCCCn1cc(-c2nc(NC3CCN(S(C)(=O)=O)CC3)ncc2F)cc(F)c1=O
InChIInChI=1S/C19H25F2N5O3S/c1-3-4-7-25-12-13(10-15(20)18(25)27)17-16(21)11-22-19(24-17)23-14-5-8-26(9-6-14)30(2,28)29/h10-12,14H,3-9H2,1-2H3,(H,22,23,24)
InChIKeyXWKCUBPBHNJFCW-UHFFFAOYSA-N
MW441.50 g/mol
LogP2.22
Rot. Bonds7

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

1-butyl-3-fluoro-5-[5-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]pyridin-2-one (PubChem CID 171483376) has the molecular formula C19H25F2N5O3S and a molecular weight of 441.50 g/mol. Its IUPAC name is 1-butyl-3-fluoro-5-[5-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]pyridin-2-one.

Molecular Properties

Compound Name1-butyl-3-fluoro-5-[5-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]pyridin-2-one
PubChem CID171483376
Molecular FormulaC19H25F2N5O3S
Molecular Weight441.50 g/mol
Exact Mass441.16
IUPAC Name1-butyl-3-fluoro-5-[5-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]pyridin-2-one
SMILESCCCCn1cc(-c2nc(NC3CCN(S(C)(=O)=O)CC3)ncc2F)cc(F)c1=O
InChIInChI=1S/C19H25F2N5O3S/c1-3-4-7-25-12-13(10-15(20)18(25)27)17-16(21)11-22-19(24-17)23-14-5-8-26(9-6-14)30(2,28)29/h10-12,14H,3-9H2,1-2H3,(H,22,23,24)
InChIKeyXWKCUBPBHNJFCW-UHFFFAOYSA-N
XLogP2.22
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.50
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-fluoro-5-[5-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]pyridin-2-one?
The IUPAC name of 1-butyl-3-fluoro-5-[5-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]pyridin-2-one (CID 171483376) is 1-butyl-3-fluoro-5-[5-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]pyridin-2-one.
What is the SMILES notation for 1-butyl-3-fluoro-5-[5-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]pyridin-2-one?
The canonical SMILES for 1-butyl-3-fluoro-5-[5-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]pyridin-2-one is CCCCn1cc(-c2nc(NC3CCN(S(C)(=O)=O)CC3)ncc2F)cc(F)c1=O.
What is the InChIKey of 1-butyl-3-fluoro-5-[5-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]pyridin-2-one?
The InChIKey is XWKCUBPBHNJFCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25F2N5O3S/c1-3-4-7-25-12-13(10-15(20)18(25)27)17-16(21)11-22-19(24-17)23-14-5-8-26(9-6-14)30(2,28)29/h10-12,14H,3-9H2,1-2H3,(H,22,23,24).
What are the key properties of 1-butyl-3-fluoro-5-[5-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]pyridin-2-one?
1-butyl-3-fluoro-5-[5-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]pyridin-2-one has a molecular weight of 441.50 g/mol, XLogP of 2.22, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-fluoro-5-[5-fluoro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]pyridin-2-one is sourced from PubChem (CID 171483376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).