4-[(1S,2R)-2-hydroxy-2-methylcyclopentyl]oxy-2-[(1-pyridin-2-ylsulfonylpiperidin-4-yl)amino]pyrimidine-5-carbonitrile

C21H26N6O4S — CID 177300355

IUPAC4-[(1S,2R)-2-hydroxy-2-methylcyclopentyl]oxy-2-[(1-pyridin-2-ylsulfonylpiperidin-4-yl)amino]pyrimidine-5-carbonitrile
SMILESC[C@@]1(O)CCC[C@@H]1Oc1nc(NC2CCN(S(=O)(=O)c3ccccn3)CC2)ncc1C#N
InChIInChI=1S/C21H26N6O4S/c1-21(28)9-4-5-17(21)31-19-15(13-22)14-24-20(26-19)25-16-7-11-27(12-8-16)32(29,30)18-6-2-3-10-23-18/h2-3,6,10,14,16-17,28H,4-5,7-9,11-12H2,1H3,(H,24,25,26)/t17-,21+/m0/s1
InChIKeyNEMNJRKLYOQUCX-LAUBAEHRSA-N
MW458.54 g/mol
LogP1.69
Rot. Bonds6

About 4-[(1S,2R)-2-hydroxy-2-methylcyclopentyl]oxy-2-[(1-pyridin-2-ylsulfonylpiperidin-4-yl)amino]pyrimidine-5-carbonitrile

4-[(1S,2R)-2-hydroxy-2-methylcyclopentyl]oxy-2-[(1-pyridin-2-ylsulfonylpiperidin-4-yl)amino]pyrimidine-5-carbonitrile (PubChem CID 177300355) has the molecular formula C21H26N6O4S and a molecular weight of 458.54 g/mol. Its IUPAC name is 4-[(1S,2R)-2-hydroxy-2-methylcyclopentyl]oxy-2-[(1-pyridin-2-ylsulfonylpiperidin-4-yl)amino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-[(1S,2R)-2-hydroxy-2-methylcyclopentyl]oxy-2-[(1-pyridin-2-ylsulfonylpiperidin-4-yl)amino]pyrimidine-5-carbonitrile
PubChem CID177300355
Molecular FormulaC21H26N6O4S
Molecular Weight458.54 g/mol
Exact Mass458.17
IUPAC Name4-[(1S,2R)-2-hydroxy-2-methylcyclopentyl]oxy-2-[(1-pyridin-2-ylsulfonylpiperidin-4-yl)amino]pyrimidine-5-carbonitrile
SMILESC[C@@]1(O)CCC[C@@H]1Oc1nc(NC2CCN(S(=O)(=O)c3ccccn3)CC2)ncc1C#N
InChIInChI=1S/C21H26N6O4S/c1-21(28)9-4-5-17(21)31-19-15(13-22)14-24-20(26-19)25-16-7-11-27(12-8-16)32(29,30)18-6-2-3-10-23-18/h2-3,6,10,14,16-17,28H,4-5,7-9,11-12H2,1H3,(H,24,25,26)/t17-,21+/m0/s1
InChIKeyNEMNJRKLYOQUCX-LAUBAEHRSA-N
XLogP1.69
TPSA141.33 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

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-(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-[(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
2-[[(3R,4S)-3-fluoro-1-methylsulfonylpiperidin-4-yl]amino]-4-[(1S,2R)-2-hydroxy-2-methylcyclopentyl]oxypyrimidine-5-carbonitrile
CID 167090225
2-[[3-fluoro-1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]-4-(2-hydroxy-2-methylcyclopentyl)oxypyrimidine-5-carbonitrile
CID 167090234
2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]-4-spiro[3.3]heptan-2-yloxypyrimidine-5-carbonitrile
CID 171581906
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)-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
(3S,4R)-3-methyl-4-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]oxyoxolan-3-ol
CID 167090326
4-[4-[[8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-6-iodo-7-oxopyrido[2,3-d]pyrimidin-2-yl]amino]piperidin-1-yl]sulfonylbenzonitrile
CID 164581640
2-[(1-but-3-en-2-ylsulfonylpiperidin-4-yl)amino]-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile
CID 166904550

Frequently Asked Questions

What is the IUPAC name of 4-[(1S,2R)-2-hydroxy-2-methylcyclopentyl]oxy-2-[(1-pyridin-2-ylsulfonylpiperidin-4-yl)amino]pyrimidine-5-carbonitrile?
The IUPAC name of 4-[(1S,2R)-2-hydroxy-2-methylcyclopentyl]oxy-2-[(1-pyridin-2-ylsulfonylpiperidin-4-yl)amino]pyrimidine-5-carbonitrile (CID 177300355) is 4-[(1S,2R)-2-hydroxy-2-methylcyclopentyl]oxy-2-[(1-pyridin-2-ylsulfonylpiperidin-4-yl)amino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-[(1S,2R)-2-hydroxy-2-methylcyclopentyl]oxy-2-[(1-pyridin-2-ylsulfonylpiperidin-4-yl)amino]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-[(1S,2R)-2-hydroxy-2-methylcyclopentyl]oxy-2-[(1-pyridin-2-ylsulfonylpiperidin-4-yl)amino]pyrimidine-5-carbonitrile is C[C@@]1(O)CCC[C@@H]1Oc1nc(NC2CCN(S(=O)(=O)c3ccccn3)CC2)ncc1C#N.
What is the InChIKey of 4-[(1S,2R)-2-hydroxy-2-methylcyclopentyl]oxy-2-[(1-pyridin-2-ylsulfonylpiperidin-4-yl)amino]pyrimidine-5-carbonitrile?
The InChIKey is NEMNJRKLYOQUCX-LAUBAEHRSA-N. The full InChI is InChI=1S/C21H26N6O4S/c1-21(28)9-4-5-17(21)31-19-15(13-22)14-24-20(26-19)25-16-7-11-27(12-8-16)32(29,30)18-6-2-3-10-23-18/h2-3,6,10,14,16-17,28H,4-5,7-9,11-12H2,1H3,(H,24,25,26)/t17-,21+/m0/s1.
What are the key properties of 4-[(1S,2R)-2-hydroxy-2-methylcyclopentyl]oxy-2-[(1-pyridin-2-ylsulfonylpiperidin-4-yl)amino]pyrimidine-5-carbonitrile?
4-[(1S,2R)-2-hydroxy-2-methylcyclopentyl]oxy-2-[(1-pyridin-2-ylsulfonylpiperidin-4-yl)amino]pyrimidine-5-carbonitrile has a molecular weight of 458.54 g/mol, XLogP of 1.69, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,2R)-2-hydroxy-2-methylcyclopentyl]oxy-2-[(1-pyridin-2-ylsulfonylpiperidin-4-yl)amino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 177300355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).