2-[(3S)-3-(2-hydroxyethyl)-4-[(4-methylphenyl)methyl]piperazin-1-yl]-6-methylpyridine-3-carbonitrile

C21H26N4O — CID 95881137

IUPAC2-[(3S)-3-(2-hydroxyethyl)-4-[(4-methylphenyl)methyl]piperazin-1-yl]-6-methylpyridine-3-carbonitrile
SMILESCc1ccc(CN2CCN(c3nc(C)ccc3C#N)C[C@@H]2CCO)cc1
InChIInChI=1S/C21H26N4O/c1-16-3-6-18(7-4-16)14-24-10-11-25(15-20(24)9-12-26)21-19(13-22)8-5-17(2)23-21/h3-8,20,26H,9-12,14-15H2,1-2H3/t20-/m0/s1
InChIKeyWUVFZUHIBGOTEL-FQEVSTJZSA-N
MW350.47 g/mol
LogP2.64
Rot. Bonds5

About 2-[(3S)-3-(2-hydroxyethyl)-4-[(4-methylphenyl)methyl]piperazin-1-yl]-6-methylpyridine-3-carbonitrile

2-[(3S)-3-(2-hydroxyethyl)-4-[(4-methylphenyl)methyl]piperazin-1-yl]-6-methylpyridine-3-carbonitrile (PubChem CID 95881137) has the molecular formula C21H26N4O and a molecular weight of 350.47 g/mol. Its IUPAC name is 2-[(3S)-3-(2-hydroxyethyl)-4-[(4-methylphenyl)methyl]piperazin-1-yl]-6-methylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[(3S)-3-(2-hydroxyethyl)-4-[(4-methylphenyl)methyl]piperazin-1-yl]-6-methylpyridine-3-carbonitrile
PubChem CID95881137
Molecular FormulaC21H26N4O
Molecular Weight350.47 g/mol
Exact Mass350.21
IUPAC Name2-[(3S)-3-(2-hydroxyethyl)-4-[(4-methylphenyl)methyl]piperazin-1-yl]-6-methylpyridine-3-carbonitrile
SMILESCc1ccc(CN2CCN(c3nc(C)ccc3C#N)C[C@@H]2CCO)cc1
InChIInChI=1S/C21H26N4O/c1-16-3-6-18(7-4-16)14-24-10-11-25(15-20(24)9-12-26)21-19(13-22)8-5-17(2)23-21/h3-8,20,26H,9-12,14-15H2,1-2H3/t20-/m0/s1
InChIKeyWUVFZUHIBGOTEL-FQEVSTJZSA-N
XLogP2.64
TPSA63.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.47
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(2S)-4-(2-amino-6-methylpyrimidin-4-yl)-1-[(4-methylphenyl)methyl]piperazin-2-yl]ethanol
CID 95861110
2-[(3R)-4-[(3,5-dimethoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 98769642
2-[(3S)-4-[(3,5-dimethoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 95867165
2-[4-[(3,5-dimethoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 56883754
2-[(3R)-4-[(3,4-difluorophenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 95870143
2-[(3S)-4-(2,2-difluoroethyl)-3-ethylpiperazin-1-yl]-6-methylpyridine-3-carbonitrile
CID 124596688
2-[(2R)-1-[(4-methylphenyl)methyl]-4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazin-2-yl]ethanol
CID 98769968
2-[(2R)-1-[(4-methylphenyl)methyl]piperazin-2-yl]ethanol
CID 7447550
6-methyl-2-(2-methylthiomorpholin-4-yl)pyridine-3-carbonitrile
CID 115871169
2-[3-(methoxymethyl)piperidin-1-yl]-6-methylpyridine-3-carbonitrile
CID 113343675
2-[(3R)-4-[(2-ethoxyphenyl)methyl]-3-(2-hydroxyethyl)piperazin-1-yl]pyridine-3-carbonitrile
CID 98771608
6-methyl-2-[3-(methylamino)pyrrolidin-1-yl]pyridine-3-carbonitrile
CID 115300809

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-3-(2-hydroxyethyl)-4-[(4-methylphenyl)methyl]piperazin-1-yl]-6-methylpyridine-3-carbonitrile?
The IUPAC name of 2-[(3S)-3-(2-hydroxyethyl)-4-[(4-methylphenyl)methyl]piperazin-1-yl]-6-methylpyridine-3-carbonitrile (CID 95881137) is 2-[(3S)-3-(2-hydroxyethyl)-4-[(4-methylphenyl)methyl]piperazin-1-yl]-6-methylpyridine-3-carbonitrile.
What is the SMILES notation for 2-[(3S)-3-(2-hydroxyethyl)-4-[(4-methylphenyl)methyl]piperazin-1-yl]-6-methylpyridine-3-carbonitrile?
The canonical SMILES for 2-[(3S)-3-(2-hydroxyethyl)-4-[(4-methylphenyl)methyl]piperazin-1-yl]-6-methylpyridine-3-carbonitrile is Cc1ccc(CN2CCN(c3nc(C)ccc3C#N)C[C@@H]2CCO)cc1.
What is the InChIKey of 2-[(3S)-3-(2-hydroxyethyl)-4-[(4-methylphenyl)methyl]piperazin-1-yl]-6-methylpyridine-3-carbonitrile?
The InChIKey is WUVFZUHIBGOTEL-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H26N4O/c1-16-3-6-18(7-4-16)14-24-10-11-25(15-20(24)9-12-26)21-19(13-22)8-5-17(2)23-21/h3-8,20,26H,9-12,14-15H2,1-2H3/t20-/m0/s1.
What are the key properties of 2-[(3S)-3-(2-hydroxyethyl)-4-[(4-methylphenyl)methyl]piperazin-1-yl]-6-methylpyridine-3-carbonitrile?
2-[(3S)-3-(2-hydroxyethyl)-4-[(4-methylphenyl)methyl]piperazin-1-yl]-6-methylpyridine-3-carbonitrile has a molecular weight of 350.47 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-3-(2-hydroxyethyl)-4-[(4-methylphenyl)methyl]piperazin-1-yl]-6-methylpyridine-3-carbonitrile is sourced from PubChem (CID 95881137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).