2-[[(3R,4S)-3-fluoro-1-methylsulfonylpiperidin-4-yl]amino]-4-[(1S,2R)-2-hydroxy-2-methylcyclopentyl]oxypyrimidine-5-carbonitrile

C17H24FN5O4S — CID 167090225

IUPAC2-[[(3R,4S)-3-fluoro-1-methylsulfonylpiperidin-4-yl]amino]-4-[(1S,2R)-2-hydroxy-2-methylcyclopentyl]oxypyrimidine-5-carbonitrile
SMILESC[C@@]1(O)CCC[C@@H]1Oc1nc(N[C@H]2CCN(S(C)(=O)=O)C[C@H]2F)ncc1C#N
InChIInChI=1S/C17H24FN5O4S/c1-17(24)6-3-4-14(17)27-15-11(8-19)9-20-16(22-15)21-13-5-7-23(10-12(13)18)28(2,25)26/h9,12-14,24H,3-7,10H2,1-2H3,(H,20,21,22)/t12-,13+,14+,17-/m1/s1
InChIKeyXNTXGZBBRXIZGX-XJIUQZFPSA-N
MW413.48 g/mol
LogP0.81
Rot. Bonds5

About 2-[[(3R,4S)-3-fluoro-1-methylsulfonylpiperidin-4-yl]amino]-4-[(1S,2R)-2-hydroxy-2-methylcyclopentyl]oxypyrimidine-5-carbonitrile

2-[[(3R,4S)-3-fluoro-1-methylsulfonylpiperidin-4-yl]amino]-4-[(1S,2R)-2-hydroxy-2-methylcyclopentyl]oxypyrimidine-5-carbonitrile (PubChem CID 167090225) has the molecular formula C17H24FN5O4S and a molecular weight of 413.48 g/mol. Its IUPAC name is 2-[[(3R,4S)-3-fluoro-1-methylsulfonylpiperidin-4-yl]amino]-4-[(1S,2R)-2-hydroxy-2-methylcyclopentyl]oxypyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[[(3R,4S)-3-fluoro-1-methylsulfonylpiperidin-4-yl]amino]-4-[(1S,2R)-2-hydroxy-2-methylcyclopentyl]oxypyrimidine-5-carbonitrile
PubChem CID167090225
Molecular FormulaC17H24FN5O4S
Molecular Weight413.48 g/mol
Exact Mass413.15
IUPAC Name2-[[(3R,4S)-3-fluoro-1-methylsulfonylpiperidin-4-yl]amino]-4-[(1S,2R)-2-hydroxy-2-methylcyclopentyl]oxypyrimidine-5-carbonitrile
SMILESC[C@@]1(O)CCC[C@@H]1Oc1nc(N[C@H]2CCN(S(C)(=O)=O)C[C@H]2F)ncc1C#N
InChIInChI=1S/C17H24FN5O4S/c1-17(24)6-3-4-14(17)27-15-11(8-19)9-20-16(22-15)21-13-5-7-23(10-12(13)18)28(2,25)26/h9,12-14,24H,3-7,10H2,1-2H3,(H,20,21,22)/t12-,13+,14+,17-/m1/s1
InChIKeyXNTXGZBBRXIZGX-XJIUQZFPSA-N
XLogP0.81
TPSA128.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.48
LogP ≤ 50.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[[(3R,4S)-3-fluoro-1-methylsulfonylpiperidin-4-yl]amino]-4-[(1S,2R)-2-hydroxy-2-methylcyclopentyl]oxypyrimidine-5-carbonitrile with MolForge

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Related Compounds

2-[[3-fluoro-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]-4-(2-hydroxy-2-methylcyclopentyl)oxypyrimidine-5-carbonitrile
CID 167090234
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,4S)-3-fluoro-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]pyrimidine-5-carbonitrile
CID 177300278
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)-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-[(1R,2S)-2-hydroxy-2-methylcyclopentyl]oxy-2-[(1-pyridin-2-ylsulfonylpiperidin-4-yl)amino]pyrimidine-5-carbonitrile
CID 177300212
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-[(1S,2R)-2-hydroxy-2-methylcyclopentyl]oxy-2-[(1-pyridin-2-ylsulfonylpiperidin-4-yl)amino]pyrimidine-5-carbonitrile
CID 177300355
8-cyclopentyl-2-[[(3R,4R)-3-fluoro-1-methylsulfonylpiperidin-4-yl]amino]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile
CID 155458866
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
7-cyclopentyl-5-fluoro-2-[[(3R,4R)-3-fluoro-1-methylsulfonylpiperidin-4-yl]amino]pyrrolo[2,1-f][1,2,4]triazine-6-carbonitrile
CID 170064781
7-(3-fluoro-1-methylazepan-4-yl)-N-[(3R,4R)-3-fluoro-1-methylsulfonylpiperidin-4-yl]pyrrolo[2,3-d]pyrimidin-2-amine
CID 178081158

Frequently Asked Questions

What is the IUPAC name of 2-[[(3R,4S)-3-fluoro-1-methylsulfonylpiperidin-4-yl]amino]-4-[(1S,2R)-2-hydroxy-2-methylcyclopentyl]oxypyrimidine-5-carbonitrile?
The IUPAC name of 2-[[(3R,4S)-3-fluoro-1-methylsulfonylpiperidin-4-yl]amino]-4-[(1S,2R)-2-hydroxy-2-methylcyclopentyl]oxypyrimidine-5-carbonitrile (CID 167090225) is 2-[[(3R,4S)-3-fluoro-1-methylsulfonylpiperidin-4-yl]amino]-4-[(1S,2R)-2-hydroxy-2-methylcyclopentyl]oxypyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[[(3R,4S)-3-fluoro-1-methylsulfonylpiperidin-4-yl]amino]-4-[(1S,2R)-2-hydroxy-2-methylcyclopentyl]oxypyrimidine-5-carbonitrile?
The canonical SMILES for 2-[[(3R,4S)-3-fluoro-1-methylsulfonylpiperidin-4-yl]amino]-4-[(1S,2R)-2-hydroxy-2-methylcyclopentyl]oxypyrimidine-5-carbonitrile is C[C@@]1(O)CCC[C@@H]1Oc1nc(N[C@H]2CCN(S(C)(=O)=O)C[C@H]2F)ncc1C#N.
What is the InChIKey of 2-[[(3R,4S)-3-fluoro-1-methylsulfonylpiperidin-4-yl]amino]-4-[(1S,2R)-2-hydroxy-2-methylcyclopentyl]oxypyrimidine-5-carbonitrile?
The InChIKey is XNTXGZBBRXIZGX-XJIUQZFPSA-N. The full InChI is InChI=1S/C17H24FN5O4S/c1-17(24)6-3-4-14(17)27-15-11(8-19)9-20-16(22-15)21-13-5-7-23(10-12(13)18)28(2,25)26/h9,12-14,24H,3-7,10H2,1-2H3,(H,20,21,22)/t12-,13+,14+,17-/m1/s1.
What are the key properties of 2-[[(3R,4S)-3-fluoro-1-methylsulfonylpiperidin-4-yl]amino]-4-[(1S,2R)-2-hydroxy-2-methylcyclopentyl]oxypyrimidine-5-carbonitrile?
2-[[(3R,4S)-3-fluoro-1-methylsulfonylpiperidin-4-yl]amino]-4-[(1S,2R)-2-hydroxy-2-methylcyclopentyl]oxypyrimidine-5-carbonitrile has a molecular weight of 413.48 g/mol, XLogP of 0.81, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3R,4S)-3-fluoro-1-methylsulfonylpiperidin-4-yl]amino]-4-[(1S,2R)-2-hydroxy-2-methylcyclopentyl]oxypyrimidine-5-carbonitrile is sourced from PubChem (CID 167090225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).