3-[[(2S)-2-methylpiperazin-1-yl]methyl]pyridine-2-carbonitrile

C12H16N4 — CID 82755125

IUPAC3-[[(2S)-2-methylpiperazin-1-yl]methyl]pyridine-2-carbonitrile
SMILESC[C@H]1CNCCN1Cc1cccnc1C#N
InChIInChI=1S/C12H16N4/c1-10-8-14-5-6-16(10)9-11-3-2-4-15-12(11)7-13/h2-4,10,14H,5-6,8-9H2,1H3/t10-/m0/s1
InChIKeyWMLGZJIWAJBRGK-JTQLQIEISA-N
MW216.29 g/mol
LogP0.75
Rot. Bonds2

About 3-[[(2S)-2-methylpiperazin-1-yl]methyl]pyridine-2-carbonitrile

3-[[(2S)-2-methylpiperazin-1-yl]methyl]pyridine-2-carbonitrile (PubChem CID 82755125) has the molecular formula C12H16N4 and a molecular weight of 216.29 g/mol. Its IUPAC name is 3-[[(2S)-2-methylpiperazin-1-yl]methyl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name3-[[(2S)-2-methylpiperazin-1-yl]methyl]pyridine-2-carbonitrile
PubChem CID82755125
Molecular FormulaC12H16N4
Molecular Weight216.29 g/mol
Exact Mass216.14
IUPAC Name3-[[(2S)-2-methylpiperazin-1-yl]methyl]pyridine-2-carbonitrile
SMILESC[C@H]1CNCCN1Cc1cccnc1C#N
InChIInChI=1S/C12H16N4/c1-10-8-14-5-6-16(10)9-11-3-2-4-15-12(11)7-13/h2-4,10,14H,5-6,8-9H2,1H3/t10-/m0/s1
InChIKeyWMLGZJIWAJBRGK-JTQLQIEISA-N
XLogP0.75
TPSA51.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.29
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

8-[[(2R)-2-methylpiperazin-1-yl]methyl]quinoline
CID 82713629
3-[(3-methylpiperazin-1-yl)methyl]pyridine-2-carbonitrile
CID 65448111
(2R)-2-methyl-1-(pyridin-2-ylmethyl)piperazine
CID 67972243
3-[(2,2-dimethylpiperazin-1-yl)methyl]pyridine-2-carbonitrile
CID 65462403
2-[(2R)-2-methylpiperazin-1-yl]pyridine-3-carbonitrile
CID 94546211
3-[(2,3,5-trimethylpiperidin-1-yl)methyl]pyridine-2-carbonitrile
CID 114593285
(2R)-1-[(2-methoxyphenyl)methyl]-2-methylpiperazine
CID 82755826
1-[(2-chloro-3-pyridinyl)methyl]piperazine-2-carbonitrile
CID 79084941
2-[(2-methylpiperazin-1-yl)methyl]indolizine-1-carbonitrile
CID 62673499
3-[[2-[(dimethylamino)methyl]pyrrolidin-1-yl]methyl]pyridine-2-carbonitrile
CID 62920268
1-[(2,3-difluorophenyl)methyl]-2-methylpiperazine;hydrochloride
CID 119916613
3-[[(2R)-2-methylpiperazin-1-yl]methyl]pyridazine;hydrochloride
CID 171779742

Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2-methylpiperazin-1-yl]methyl]pyridine-2-carbonitrile?
The IUPAC name of 3-[[(2S)-2-methylpiperazin-1-yl]methyl]pyridine-2-carbonitrile (CID 82755125) is 3-[[(2S)-2-methylpiperazin-1-yl]methyl]pyridine-2-carbonitrile.
What is the SMILES notation for 3-[[(2S)-2-methylpiperazin-1-yl]methyl]pyridine-2-carbonitrile?
The canonical SMILES for 3-[[(2S)-2-methylpiperazin-1-yl]methyl]pyridine-2-carbonitrile is C[C@H]1CNCCN1Cc1cccnc1C#N.
What is the InChIKey of 3-[[(2S)-2-methylpiperazin-1-yl]methyl]pyridine-2-carbonitrile?
The InChIKey is WMLGZJIWAJBRGK-JTQLQIEISA-N. The full InChI is InChI=1S/C12H16N4/c1-10-8-14-5-6-16(10)9-11-3-2-4-15-12(11)7-13/h2-4,10,14H,5-6,8-9H2,1H3/t10-/m0/s1.
What are the key properties of 3-[[(2S)-2-methylpiperazin-1-yl]methyl]pyridine-2-carbonitrile?
3-[[(2S)-2-methylpiperazin-1-yl]methyl]pyridine-2-carbonitrile has a molecular weight of 216.29 g/mol, XLogP of 0.75, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-2-methylpiperazin-1-yl]methyl]pyridine-2-carbonitrile is sourced from PubChem (CID 82755125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).