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

C21H27F2N5O3S — CID 171483378

IUPAC1-butan-2-yl-5-[2-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]-5-fluoropyrimidin-4-yl]-3-fluoropyridin-2-one
SMILESCCC(C)n1cc(-c2nc(NC3CCN(S(=O)(=O)C4CC4)CC3)ncc2F)cc(F)c1=O
InChIInChI=1S/C21H27F2N5O3S/c1-3-13(2)28-12-14(10-17(22)20(28)29)19-18(23)11-24-21(26-19)25-15-6-8-27(9-7-15)32(30,31)16-4-5-16/h10-13,15-16H,3-9H2,1-2H3,(H,24,25,26)
InChIKeyNUWDCQVOANFVQE-UHFFFAOYSA-N
MW467.54 g/mol
LogP2.92
Rot. Bonds7

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

1-butan-2-yl-5-[2-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]-5-fluoropyrimidin-4-yl]-3-fluoropyridin-2-one (PubChem CID 171483378) has the molecular formula C21H27F2N5O3S and a molecular weight of 467.54 g/mol. Its IUPAC name is 1-butan-2-yl-5-[2-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]-5-fluoropyrimidin-4-yl]-3-fluoropyridin-2-one.

Molecular Properties

Compound Name1-butan-2-yl-5-[2-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]-5-fluoropyrimidin-4-yl]-3-fluoropyridin-2-one
PubChem CID171483378
Molecular FormulaC21H27F2N5O3S
Molecular Weight467.54 g/mol
Exact Mass467.18
IUPAC Name1-butan-2-yl-5-[2-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]-5-fluoropyrimidin-4-yl]-3-fluoropyridin-2-one
SMILESCCC(C)n1cc(-c2nc(NC3CCN(S(=O)(=O)C4CC4)CC3)ncc2F)cc(F)c1=O
InChIInChI=1S/C21H27F2N5O3S/c1-3-13(2)28-12-14(10-17(22)20(28)29)19-18(23)11-24-21(26-19)25-15-6-8-27(9-7-15)32(30,31)16-4-5-16/h10-13,15-16H,3-9H2,1-2H3,(H,24,25,26)
InChIKeyNUWDCQVOANFVQE-UHFFFAOYSA-N
XLogP2.92
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.54
LogP ≤ 52.92
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-cyclopropylsulfonylpiperidin-4-yl)amino]-5-fluoropyrimidin-4-yl]-3-fluoropyridin-2-one?
The IUPAC name of 1-butan-2-yl-5-[2-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]-5-fluoropyrimidin-4-yl]-3-fluoropyridin-2-one (CID 171483378) is 1-butan-2-yl-5-[2-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]-5-fluoropyrimidin-4-yl]-3-fluoropyridin-2-one.
What is the SMILES notation for 1-butan-2-yl-5-[2-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]-5-fluoropyrimidin-4-yl]-3-fluoropyridin-2-one?
The canonical SMILES for 1-butan-2-yl-5-[2-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]-5-fluoropyrimidin-4-yl]-3-fluoropyridin-2-one is CCC(C)n1cc(-c2nc(NC3CCN(S(=O)(=O)C4CC4)CC3)ncc2F)cc(F)c1=O.
What is the InChIKey of 1-butan-2-yl-5-[2-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]-5-fluoropyrimidin-4-yl]-3-fluoropyridin-2-one?
The InChIKey is NUWDCQVOANFVQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F2N5O3S/c1-3-13(2)28-12-14(10-17(22)20(28)29)19-18(23)11-24-21(26-19)25-15-6-8-27(9-7-15)32(30,31)16-4-5-16/h10-13,15-16H,3-9H2,1-2H3,(H,24,25,26).
What are the key properties of 1-butan-2-yl-5-[2-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]-5-fluoropyrimidin-4-yl]-3-fluoropyridin-2-one?
1-butan-2-yl-5-[2-[(1-cyclopropylsulfonylpiperidin-4-yl)amino]-5-fluoropyrimidin-4-yl]-3-fluoropyridin-2-one has a molecular weight of 467.54 g/mol, XLogP of 2.92, 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-cyclopropylsulfonylpiperidin-4-yl)amino]-5-fluoropyrimidin-4-yl]-3-fluoropyridin-2-one is sourced from PubChem (CID 171483378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).