2-[[3-fluoro-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]-4-(2-hydroxy-2-methylcyclopentyl)oxypyrimidine-5-carbonitrile

C20H26FN7O4S — CID 167090234

IUPAC2-[[3-fluoro-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]-4-(2-hydroxy-2-methylcyclopentyl)oxypyrimidine-5-carbonitrile
SMILESCn1cc(S(=O)(=O)N2CCC(Nc3ncc(C#N)c(OC4CCCC4(C)O)n3)C(F)C2)cn1
InChIInChI=1S/C20H26FN7O4S/c1-20(29)6-3-4-17(20)32-18-13(8-22)9-23-19(26-18)25-16-5-7-28(12-15(16)21)33(30,31)14-10-24-27(2)11-14/h9-11,15-17,29H,3-7,12H2,1-2H3,(H,23,25,26)
InChIKeyAIPDCXCWEXJHRH-UHFFFAOYSA-N
MW479.54 g/mol
LogP0.98
Rot. Bonds6

About 2-[[3-fluoro-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]-4-(2-hydroxy-2-methylcyclopentyl)oxypyrimidine-5-carbonitrile

2-[[3-fluoro-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]-4-(2-hydroxy-2-methylcyclopentyl)oxypyrimidine-5-carbonitrile (PubChem CID 167090234) has the molecular formula C20H26FN7O4S and a molecular weight of 479.54 g/mol. Its IUPAC name is 2-[[3-fluoro-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]-4-(2-hydroxy-2-methylcyclopentyl)oxypyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[[3-fluoro-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]-4-(2-hydroxy-2-methylcyclopentyl)oxypyrimidine-5-carbonitrile
PubChem CID167090234
Molecular FormulaC20H26FN7O4S
Molecular Weight479.54 g/mol
Exact Mass479.18
IUPAC Name2-[[3-fluoro-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]-4-(2-hydroxy-2-methylcyclopentyl)oxypyrimidine-5-carbonitrile
SMILESCn1cc(S(=O)(=O)N2CCC(Nc3ncc(C#N)c(OC4CCCC4(C)O)n3)C(F)C2)cn1
InChIInChI=1S/C20H26FN7O4S/c1-20(29)6-3-4-17(20)32-18-13(8-22)9-23-19(26-18)25-16-5-7-28(12-15(16)21)33(30,31)14-10-24-27(2)11-14/h9-11,15-17,29H,3-7,12H2,1-2H3,(H,23,25,26)
InChIKeyAIPDCXCWEXJHRH-UHFFFAOYSA-N
XLogP0.98
TPSA146.26 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.54
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

4-[(1R,2S)-4,4-difluoro-2-hydroxy-2-methylcyclopentyl]oxy-2-[[(3R,4S)-3-fluoro-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]pyrimidine-5-carbonitrile
CID 177300278
2-[[(3R,4S)-3-fluoro-1-methylsulfonylpiperidin-4-yl]amino]-4-[(1S,2R)-2-hydroxy-2-methylcyclopentyl]oxypyrimidine-5-carbonitrile
CID 167090225
4-(4,4-difluoro-2-hydroxy-2-methylcyclohexyl)oxy-2-[[(3S)-3-fluoro-1-pyridin-2-ylsulfonylpiperidin-4-yl]amino]pyrimidine-5-carbonitrile
CID 177300089
4-[(1R,2S)-4,4-difluoro-2-hydroxy-2-methylcyclopentyl]oxy-2-[[(3R,4R)-3-fluoro-1-(1-methylimidazol-4-yl)sulfonylpiperidin-4-yl]amino]pyrimidine-5-carbonitrile
CID 177300379
4-[(1S,2R)-4,4-difluoro-2-hydroxy-2-methylcyclopentyl]oxy-2-[[(3R,4R)-3-fluoro-1-pyridin-2-ylsulfonylpiperidin-4-yl]amino]pyrimidine-5-carbonitrile
CID 177300157
4-[(1R,2S)-2-hydroxy-2-methylcyclopentyl]oxy-2-[[1-[(1-methyl-1,2,4-triazol-3-yl)sulfonyl]piperidin-4-yl]amino]pyrimidine-5-carbonitrile
CID 167090306
4-[(1R,2S)-2-hydroxy-2-methylcyclopentyl]oxy-2-[(1-pyridin-2-ylsulfonylpiperidin-4-yl)amino]pyrimidine-5-carbonitrile
CID 177300212
4-[(1S,2R)-2-hydroxy-2-methylcyclopentyl]oxy-2-[(1-pyridin-2-ylsulfonylpiperidin-4-yl)amino]pyrimidine-5-carbonitrile
CID 177300355
2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]-4-spiro[3.3]heptan-2-yloxypyrimidine-5-carbonitrile
CID 171581906
N-[(3R,4R)-3-fluoro-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]-4-[(3S)-oxolan-3-yl]oxy-5-(trifluoromethyl)pyrimidin-2-amine
CID 170444852
5,5-difluoro-2-[2-[[(3R,4S)-3-fluoro-1-(4-fluorophenyl)sulfonylpiperidin-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]oxy-1-methylcyclohexan-1-ol
CID 177300254
1-[2-[2-[[(3R,4R)-3-fluoro-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1,3-thiazol-5-yl]ethanol
CID 171468879

Frequently Asked Questions

What is the IUPAC name of 2-[[3-fluoro-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]-4-(2-hydroxy-2-methylcyclopentyl)oxypyrimidine-5-carbonitrile?
The IUPAC name of 2-[[3-fluoro-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]-4-(2-hydroxy-2-methylcyclopentyl)oxypyrimidine-5-carbonitrile (CID 167090234) is 2-[[3-fluoro-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]-4-(2-hydroxy-2-methylcyclopentyl)oxypyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[[3-fluoro-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]-4-(2-hydroxy-2-methylcyclopentyl)oxypyrimidine-5-carbonitrile?
The canonical SMILES for 2-[[3-fluoro-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]-4-(2-hydroxy-2-methylcyclopentyl)oxypyrimidine-5-carbonitrile is Cn1cc(S(=O)(=O)N2CCC(Nc3ncc(C#N)c(OC4CCCC4(C)O)n3)C(F)C2)cn1.
What is the InChIKey of 2-[[3-fluoro-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]-4-(2-hydroxy-2-methylcyclopentyl)oxypyrimidine-5-carbonitrile?
The InChIKey is AIPDCXCWEXJHRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FN7O4S/c1-20(29)6-3-4-17(20)32-18-13(8-22)9-23-19(26-18)25-16-5-7-28(12-15(16)21)33(30,31)14-10-24-27(2)11-14/h9-11,15-17,29H,3-7,12H2,1-2H3,(H,23,25,26).
What are the key properties of 2-[[3-fluoro-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]-4-(2-hydroxy-2-methylcyclopentyl)oxypyrimidine-5-carbonitrile?
2-[[3-fluoro-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]-4-(2-hydroxy-2-methylcyclopentyl)oxypyrimidine-5-carbonitrile has a molecular weight of 479.54 g/mol, XLogP of 0.98, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-fluoro-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]-4-(2-hydroxy-2-methylcyclopentyl)oxypyrimidine-5-carbonitrile is sourced from PubChem (CID 167090234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).