5-[5-fluoro-2-[[1-(2-methoxyethylsulfonyl)piperidin-4-yl]amino]pyrimidin-4-yl]-1-propan-2-ylpyridin-2-one

C20H28FN5O4S — CID 171483386

IUPAC5-[5-fluoro-2-[[1-(2-methoxyethylsulfonyl)piperidin-4-yl]amino]pyrimidin-4-yl]-1-propan-2-ylpyridin-2-one
SMILESCOCCS(=O)(=O)N1CCC(Nc2ncc(F)c(-c3ccc(=O)n(C(C)C)c3)n2)CC1
InChIInChI=1S/C20H28FN5O4S/c1-14(2)26-13-15(4-5-18(26)27)19-17(21)12-22-20(24-19)23-16-6-8-25(9-7-16)31(28,29)11-10-30-3/h4-5,12-14,16H,6-11H2,1-3H3,(H,22,23,24)
InChIKeyORYQNNPDHUQJTJ-UHFFFAOYSA-N
MW453.54 g/mol
LogP1.88
Rot. Bonds8

About 5-[5-fluoro-2-[[1-(2-methoxyethylsulfonyl)piperidin-4-yl]amino]pyrimidin-4-yl]-1-propan-2-ylpyridin-2-one

5-[5-fluoro-2-[[1-(2-methoxyethylsulfonyl)piperidin-4-yl]amino]pyrimidin-4-yl]-1-propan-2-ylpyridin-2-one (PubChem CID 171483386) has the molecular formula C20H28FN5O4S and a molecular weight of 453.54 g/mol. Its IUPAC name is 5-[5-fluoro-2-[[1-(2-methoxyethylsulfonyl)piperidin-4-yl]amino]pyrimidin-4-yl]-1-propan-2-ylpyridin-2-one.

Molecular Properties

Compound Name5-[5-fluoro-2-[[1-(2-methoxyethylsulfonyl)piperidin-4-yl]amino]pyrimidin-4-yl]-1-propan-2-ylpyridin-2-one
PubChem CID171483386
Molecular FormulaC20H28FN5O4S
Molecular Weight453.54 g/mol
Exact Mass453.18
IUPAC Name5-[5-fluoro-2-[[1-(2-methoxyethylsulfonyl)piperidin-4-yl]amino]pyrimidin-4-yl]-1-propan-2-ylpyridin-2-one
SMILESCOCCS(=O)(=O)N1CCC(Nc2ncc(F)c(-c3ccc(=O)n(C(C)C)c3)n2)CC1
InChIInChI=1S/C20H28FN5O4S/c1-14(2)26-13-15(4-5-18(26)27)19-17(21)12-22-20(24-19)23-16-6-8-25(9-7-16)31(28,29)11-10-30-3/h4-5,12-14,16H,6-11H2,1-3H3,(H,22,23,24)
InChIKeyORYQNNPDHUQJTJ-UHFFFAOYSA-N
XLogP1.88
TPSA106.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.54
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[5-fluoro-2-[[1-(2-methoxyethylsulfonyl)piperidin-4-yl]amino]pyrimidin-4-yl]-1-propan-2-ylpyridin-2-one?
The IUPAC name of 5-[5-fluoro-2-[[1-(2-methoxyethylsulfonyl)piperidin-4-yl]amino]pyrimidin-4-yl]-1-propan-2-ylpyridin-2-one (CID 171483386) is 5-[5-fluoro-2-[[1-(2-methoxyethylsulfonyl)piperidin-4-yl]amino]pyrimidin-4-yl]-1-propan-2-ylpyridin-2-one.
What is the SMILES notation for 5-[5-fluoro-2-[[1-(2-methoxyethylsulfonyl)piperidin-4-yl]amino]pyrimidin-4-yl]-1-propan-2-ylpyridin-2-one?
The canonical SMILES for 5-[5-fluoro-2-[[1-(2-methoxyethylsulfonyl)piperidin-4-yl]amino]pyrimidin-4-yl]-1-propan-2-ylpyridin-2-one is COCCS(=O)(=O)N1CCC(Nc2ncc(F)c(-c3ccc(=O)n(C(C)C)c3)n2)CC1.
What is the InChIKey of 5-[5-fluoro-2-[[1-(2-methoxyethylsulfonyl)piperidin-4-yl]amino]pyrimidin-4-yl]-1-propan-2-ylpyridin-2-one?
The InChIKey is ORYQNNPDHUQJTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28FN5O4S/c1-14(2)26-13-15(4-5-18(26)27)19-17(21)12-22-20(24-19)23-16-6-8-25(9-7-16)31(28,29)11-10-30-3/h4-5,12-14,16H,6-11H2,1-3H3,(H,22,23,24).
What are the key properties of 5-[5-fluoro-2-[[1-(2-methoxyethylsulfonyl)piperidin-4-yl]amino]pyrimidin-4-yl]-1-propan-2-ylpyridin-2-one?
5-[5-fluoro-2-[[1-(2-methoxyethylsulfonyl)piperidin-4-yl]amino]pyrimidin-4-yl]-1-propan-2-ylpyridin-2-one has a molecular weight of 453.54 g/mol, XLogP of 1.88, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-fluoro-2-[[1-(2-methoxyethylsulfonyl)piperidin-4-yl]amino]pyrimidin-4-yl]-1-propan-2-ylpyridin-2-one is sourced from PubChem (CID 171483386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).