1-butan-2-yl-5-[2-[(1-ethylsulfonylpiperidin-4-yl)amino]-5-fluoropyrimidin-4-yl]-3-fluoropyridin-2-one

C20H27F2N5O3S — CID 171483383

IUPAC1-butan-2-yl-5-[2-[(1-ethylsulfonylpiperidin-4-yl)amino]-5-fluoropyrimidin-4-yl]-3-fluoropyridin-2-one
SMILESCCC(C)n1cc(-c2nc(NC3CCN(S(=O)(=O)CC)CC3)ncc2F)cc(F)c1=O
InChIInChI=1S/C20H27F2N5O3S/c1-4-13(3)27-12-14(10-16(21)19(27)28)18-17(22)11-23-20(25-18)24-15-6-8-26(9-7-15)31(29,30)5-2/h10-13,15H,4-9H2,1-3H3,(H,23,24,25)
InChIKeyQLRUYGXDMDCFPM-UHFFFAOYSA-N
MW455.53 g/mol
LogP2.78
Rot. Bonds7

About 1-butan-2-yl-5-[2-[(1-ethylsulfonylpiperidin-4-yl)amino]-5-fluoropyrimidin-4-yl]-3-fluoropyridin-2-one

1-butan-2-yl-5-[2-[(1-ethylsulfonylpiperidin-4-yl)amino]-5-fluoropyrimidin-4-yl]-3-fluoropyridin-2-one (PubChem CID 171483383) has the molecular formula C20H27F2N5O3S and a molecular weight of 455.53 g/mol. Its IUPAC name is 1-butan-2-yl-5-[2-[(1-ethylsulfonylpiperidin-4-yl)amino]-5-fluoropyrimidin-4-yl]-3-fluoropyridin-2-one.

Molecular Properties

Compound Name1-butan-2-yl-5-[2-[(1-ethylsulfonylpiperidin-4-yl)amino]-5-fluoropyrimidin-4-yl]-3-fluoropyridin-2-one
PubChem CID171483383
Molecular FormulaC20H27F2N5O3S
Molecular Weight455.53 g/mol
Exact Mass455.18
IUPAC Name1-butan-2-yl-5-[2-[(1-ethylsulfonylpiperidin-4-yl)amino]-5-fluoropyrimidin-4-yl]-3-fluoropyridin-2-one
SMILESCCC(C)n1cc(-c2nc(NC3CCN(S(=O)(=O)CC)CC3)ncc2F)cc(F)c1=O
InChIInChI=1S/C20H27F2N5O3S/c1-4-13(3)27-12-14(10-16(21)19(27)28)18-17(22)11-23-20(25-18)24-15-6-8-26(9-7-15)31(29,30)5-2/h10-13,15H,4-9H2,1-3H3,(H,23,24,25)
InChIKeyQLRUYGXDMDCFPM-UHFFFAOYSA-N
XLogP2.78
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
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 1-butan-2-yl-5-[2-[(1-ethylsulfonylpiperidin-4-yl)amino]-5-fluoropyrimidin-4-yl]-3-fluoropyridin-2-one?
The IUPAC name of 1-butan-2-yl-5-[2-[(1-ethylsulfonylpiperidin-4-yl)amino]-5-fluoropyrimidin-4-yl]-3-fluoropyridin-2-one (CID 171483383) is 1-butan-2-yl-5-[2-[(1-ethylsulfonylpiperidin-4-yl)amino]-5-fluoropyrimidin-4-yl]-3-fluoropyridin-2-one.
What is the SMILES notation for 1-butan-2-yl-5-[2-[(1-ethylsulfonylpiperidin-4-yl)amino]-5-fluoropyrimidin-4-yl]-3-fluoropyridin-2-one?
The canonical SMILES for 1-butan-2-yl-5-[2-[(1-ethylsulfonylpiperidin-4-yl)amino]-5-fluoropyrimidin-4-yl]-3-fluoropyridin-2-one is CCC(C)n1cc(-c2nc(NC3CCN(S(=O)(=O)CC)CC3)ncc2F)cc(F)c1=O.
What is the InChIKey of 1-butan-2-yl-5-[2-[(1-ethylsulfonylpiperidin-4-yl)amino]-5-fluoropyrimidin-4-yl]-3-fluoropyridin-2-one?
The InChIKey is QLRUYGXDMDCFPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27F2N5O3S/c1-4-13(3)27-12-14(10-16(21)19(27)28)18-17(22)11-23-20(25-18)24-15-6-8-26(9-7-15)31(29,30)5-2/h10-13,15H,4-9H2,1-3H3,(H,23,24,25).
What are the key properties of 1-butan-2-yl-5-[2-[(1-ethylsulfonylpiperidin-4-yl)amino]-5-fluoropyrimidin-4-yl]-3-fluoropyridin-2-one?
1-butan-2-yl-5-[2-[(1-ethylsulfonylpiperidin-4-yl)amino]-5-fluoropyrimidin-4-yl]-3-fluoropyridin-2-one has a molecular weight of 455.53 g/mol, XLogP of 2.78, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-5-[2-[(1-ethylsulfonylpiperidin-4-yl)amino]-5-fluoropyrimidin-4-yl]-3-fluoropyridin-2-one is sourced from PubChem (CID 171483383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).