1-butan-2-yl-3-fluoro-5-[5-fluoro-2-[[1-(2-methoxyethylsulfonyl)piperidin-4-yl]amino]pyrimidin-4-yl]pyridin-2-one

C21H29F2N5O4S — CID 171483361

IUPAC1-butan-2-yl-3-fluoro-5-[5-fluoro-2-[[1-(2-methoxyethylsulfonyl)piperidin-4-yl]amino]pyrimidin-4-yl]pyridin-2-one
SMILESCCC(C)n1cc(-c2nc(NC3CCN(S(=O)(=O)CCOC)CC3)ncc2F)cc(F)c1=O
InChIInChI=1S/C21H29F2N5O4S/c1-4-14(2)28-13-15(11-17(22)20(28)29)19-18(23)12-24-21(26-19)25-16-5-7-27(8-6-16)33(30,31)10-9-32-3/h11-14,16H,4-10H2,1-3H3,(H,24,25,26)
InChIKeyLWOOFOGLLDUHOX-UHFFFAOYSA-N
MW485.56 g/mol
LogP2.41
Rot. Bonds9

About 1-butan-2-yl-3-fluoro-5-[5-fluoro-2-[[1-(2-methoxyethylsulfonyl)piperidin-4-yl]amino]pyrimidin-4-yl]pyridin-2-one

1-butan-2-yl-3-fluoro-5-[5-fluoro-2-[[1-(2-methoxyethylsulfonyl)piperidin-4-yl]amino]pyrimidin-4-yl]pyridin-2-one (PubChem CID 171483361) has the molecular formula C21H29F2N5O4S and a molecular weight of 485.56 g/mol. Its IUPAC name is 1-butan-2-yl-3-fluoro-5-[5-fluoro-2-[[1-(2-methoxyethylsulfonyl)piperidin-4-yl]amino]pyrimidin-4-yl]pyridin-2-one.

Molecular Properties

Compound Name1-butan-2-yl-3-fluoro-5-[5-fluoro-2-[[1-(2-methoxyethylsulfonyl)piperidin-4-yl]amino]pyrimidin-4-yl]pyridin-2-one
PubChem CID171483361
Molecular FormulaC21H29F2N5O4S
Molecular Weight485.56 g/mol
Exact Mass485.19
IUPAC Name1-butan-2-yl-3-fluoro-5-[5-fluoro-2-[[1-(2-methoxyethylsulfonyl)piperidin-4-yl]amino]pyrimidin-4-yl]pyridin-2-one
SMILESCCC(C)n1cc(-c2nc(NC3CCN(S(=O)(=O)CCOC)CC3)ncc2F)cc(F)c1=O
InChIInChI=1S/C21H29F2N5O4S/c1-4-14(2)28-13-15(11-17(22)20(28)29)19-18(23)12-24-21(26-19)25-16-5-7-27(8-6-16)33(30,31)10-9-32-3/h11-14,16H,4-10H2,1-3H3,(H,24,25,26)
InChIKeyLWOOFOGLLDUHOX-UHFFFAOYSA-N
XLogP2.41
TPSA106.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.56
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-butan-2-yl-3-fluoro-5-[5-fluoro-2-[[1-(2-methoxyethylsulfonyl)piperidin-4-yl]amino]pyrimidin-4-yl]pyridin-2-one?
The IUPAC name of 1-butan-2-yl-3-fluoro-5-[5-fluoro-2-[[1-(2-methoxyethylsulfonyl)piperidin-4-yl]amino]pyrimidin-4-yl]pyridin-2-one (CID 171483361) is 1-butan-2-yl-3-fluoro-5-[5-fluoro-2-[[1-(2-methoxyethylsulfonyl)piperidin-4-yl]amino]pyrimidin-4-yl]pyridin-2-one.
What is the SMILES notation for 1-butan-2-yl-3-fluoro-5-[5-fluoro-2-[[1-(2-methoxyethylsulfonyl)piperidin-4-yl]amino]pyrimidin-4-yl]pyridin-2-one?
The canonical SMILES for 1-butan-2-yl-3-fluoro-5-[5-fluoro-2-[[1-(2-methoxyethylsulfonyl)piperidin-4-yl]amino]pyrimidin-4-yl]pyridin-2-one is CCC(C)n1cc(-c2nc(NC3CCN(S(=O)(=O)CCOC)CC3)ncc2F)cc(F)c1=O.
What is the InChIKey of 1-butan-2-yl-3-fluoro-5-[5-fluoro-2-[[1-(2-methoxyethylsulfonyl)piperidin-4-yl]amino]pyrimidin-4-yl]pyridin-2-one?
The InChIKey is LWOOFOGLLDUHOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29F2N5O4S/c1-4-14(2)28-13-15(11-17(22)20(28)29)19-18(23)12-24-21(26-19)25-16-5-7-27(8-6-16)33(30,31)10-9-32-3/h11-14,16H,4-10H2,1-3H3,(H,24,25,26).
What are the key properties of 1-butan-2-yl-3-fluoro-5-[5-fluoro-2-[[1-(2-methoxyethylsulfonyl)piperidin-4-yl]amino]pyrimidin-4-yl]pyridin-2-one?
1-butan-2-yl-3-fluoro-5-[5-fluoro-2-[[1-(2-methoxyethylsulfonyl)piperidin-4-yl]amino]pyrimidin-4-yl]pyridin-2-one has a molecular weight of 485.56 g/mol, XLogP of 2.41, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-3-fluoro-5-[5-fluoro-2-[[1-(2-methoxyethylsulfonyl)piperidin-4-yl]amino]pyrimidin-4-yl]pyridin-2-one is sourced from PubChem (CID 171483361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).