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

C19H26N8O4S — CID 167090306

IUPAC4-[(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
SMILESCn1cnc(S(=O)(=O)N2CCC(Nc3ncc(C#N)c(O[C@@H]4CCC[C@]4(C)O)n3)CC2)n1
InChIInChI=1S/C19H26N8O4S/c1-19(28)7-3-4-15(19)31-16-13(10-20)11-21-17(24-16)23-14-5-8-27(9-6-14)32(29,30)18-22-12-26(2)25-18/h11-12,14-15,28H,3-9H2,1-2H3,(H,21,23,24)/t15-,19+/m1/s1
InChIKeyWNYMMGOZYJKIQP-BEFAXECRSA-N
MW462.54 g/mol
LogP0.42
Rot. Bonds6

About 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

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 (PubChem CID 167090306) has the molecular formula C19H26N8O4S and a molecular weight of 462.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[(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
PubChem CID167090306
Molecular FormulaC19H26N8O4S
Molecular Weight462.54 g/mol
Exact Mass462.18
IUPAC Name4-[(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
SMILESCn1cnc(S(=O)(=O)N2CCC(Nc3ncc(C#N)c(O[C@@H]4CCC[C@]4(C)O)n3)CC2)n1
InChIInChI=1S/C19H26N8O4S/c1-19(28)7-3-4-15(19)31-16-13(10-20)11-21-17(24-16)23-14-5-8-27(9-6-14)32(29,30)18-22-12-26(2)25-18/h11-12,14-15,28H,3-9H2,1-2H3,(H,21,23,24)/t15-,19+/m1/s1
InChIKeyWNYMMGOZYJKIQP-BEFAXECRSA-N
XLogP0.42
TPSA159.15 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.54
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Related Compounds

4-[(1S,2R)-2-hydroxy-2-methylcyclopentyl]oxy-2-[(1-pyridin-2-ylsulfonylpiperidin-4-yl)amino]pyrimidine-5-carbonitrile
CID 177300355
4-[(1R,2S)-2-hydroxy-2-methylcyclopentyl]oxy-2-[(1-pyridin-2-ylsulfonylpiperidin-4-yl)amino]pyrimidine-5-carbonitrile
CID 177300212
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
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
(3S,4R)-3-methyl-4-[2-[(1-methylsulfonylpiperidin-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]oxyoxolan-3-ol
CID 167090326
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-[[(2R)-1-hydroxypropan-2-yl]amino]-2-[[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]amino]pyrimidine-5-carbonitrile
CID 170444476
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-[(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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cn1cnc(S(=O)(=O)N2CCC(Nc3ncc(C#N)c(O[C@@H]4CCC[C@]4(C)O)n3)CC2)n1.
What is the InChIKey of 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?
The InChIKey is WNYMMGOZYJKIQP-BEFAXECRSA-N. The full InChI is InChI=1S/C19H26N8O4S/c1-19(28)7-3-4-15(19)31-16-13(10-20)11-21-17(24-16)23-14-5-8-27(9-6-14)32(29,30)18-22-12-26(2)25-18/h11-12,14-15,28H,3-9H2,1-2H3,(H,21,23,24)/t15-,19+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 462.54 g/mol, XLogP of 0.42, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167090306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).