6-[(3S)-4-[(2S)-2-hydroxypropyl]-3-methylpiperazin-1-yl]pyridine-3-carbonitrile

C14H20N4O — CID 100838375

IUPAC6-[(3S)-4-[(2S)-2-hydroxypropyl]-3-methylpiperazin-1-yl]pyridine-3-carbonitrile
SMILESC[C@H](O)CN1CCN(c2ccc(C#N)cn2)C[C@@H]1C
InChIInChI=1S/C14H20N4O/c1-11-9-18(6-5-17(11)10-12(2)19)14-4-3-13(7-15)8-16-14/h3-4,8,11-12,19H,5-6,9-10H2,1-2H3/t11-,12-/m0/s1
InChIKeyZWXDZNVNCNWGOJ-RYUDHWBXSA-N
MW260.34 g/mol
LogP0.84
Rot. Bonds3

About 6-[(3S)-4-[(2S)-2-hydroxypropyl]-3-methylpiperazin-1-yl]pyridine-3-carbonitrile

6-[(3S)-4-[(2S)-2-hydroxypropyl]-3-methylpiperazin-1-yl]pyridine-3-carbonitrile (PubChem CID 100838375) has the molecular formula C14H20N4O and a molecular weight of 260.34 g/mol. Its IUPAC name is 6-[(3S)-4-[(2S)-2-hydroxypropyl]-3-methylpiperazin-1-yl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[(3S)-4-[(2S)-2-hydroxypropyl]-3-methylpiperazin-1-yl]pyridine-3-carbonitrile
PubChem CID100838375
Molecular FormulaC14H20N4O
Molecular Weight260.34 g/mol
Exact Mass260.16
IUPAC Name6-[(3S)-4-[(2S)-2-hydroxypropyl]-3-methylpiperazin-1-yl]pyridine-3-carbonitrile
SMILESC[C@H](O)CN1CCN(c2ccc(C#N)cn2)C[C@@H]1C
InChIInChI=1S/C14H20N4O/c1-11-9-18(6-5-17(11)10-12(2)19)14-4-3-13(7-15)8-16-14/h3-4,8,11-12,19H,5-6,9-10H2,1-2H3/t11-,12-/m0/s1
InChIKeyZWXDZNVNCNWGOJ-RYUDHWBXSA-N
XLogP0.84
TPSA63.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.34
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

6-[(3R)-3-ethyl-4-[(2R)-2-hydroxypropyl]piperazin-1-yl]pyridine-3-carbonitrile
CID 95599847
2-[4-(2-hydroxypropyl)-3-methylpiperazin-1-yl]pyridine-3-carbonitrile
CID 56778013
(2R)-4-(5-cyano-2-pyridinyl)-2-methylpiperazine-1-carboxylic acid
CID 175401707
(2S)-1-[(2S)-2-methyl-4-quinoxalin-2-ylpiperazin-1-yl]propan-2-ol
CID 98763653
6-(3-propan-2-ylpyrrolidin-1-yl)pyridine-3-carbonitrile
CID 112698394
6-(4-propan-2-ylpiperidin-1-yl)pyridine-3-carbonitrile
CID 58431342
6-[2-(1-aminoethyl)morpholin-4-yl]pyridine-3-carbonitrile
CID 115315787
4-acetyl-2-[4-(2-hydroxypropyl)-3-methylpiperazin-1-yl]benzonitrile
CID 133443314
2-fluoro-6-[4-(2-hydroxypropyl)-3-methylpiperazin-1-yl]benzonitrile
CID 56778014
(2S)-1-[(2R)-2-methyl-4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]propan-2-ol
CID 124840029
3-fluoro-4-[[(3S)-4-[(2S)-2-hydroxypropyl]-3-methylpiperazin-1-yl]methyl]benzonitrile
CID 100838927
2-[1-(5-cyano-2-pyridinyl)azetidin-3-yl]propanoic acid
CID 116681902

Frequently Asked Questions

What is the IUPAC name of 6-[(3S)-4-[(2S)-2-hydroxypropyl]-3-methylpiperazin-1-yl]pyridine-3-carbonitrile?
The IUPAC name of 6-[(3S)-4-[(2S)-2-hydroxypropyl]-3-methylpiperazin-1-yl]pyridine-3-carbonitrile (CID 100838375) is 6-[(3S)-4-[(2S)-2-hydroxypropyl]-3-methylpiperazin-1-yl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[(3S)-4-[(2S)-2-hydroxypropyl]-3-methylpiperazin-1-yl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[(3S)-4-[(2S)-2-hydroxypropyl]-3-methylpiperazin-1-yl]pyridine-3-carbonitrile is C[C@H](O)CN1CCN(c2ccc(C#N)cn2)C[C@@H]1C.
What is the InChIKey of 6-[(3S)-4-[(2S)-2-hydroxypropyl]-3-methylpiperazin-1-yl]pyridine-3-carbonitrile?
The InChIKey is ZWXDZNVNCNWGOJ-RYUDHWBXSA-N. The full InChI is InChI=1S/C14H20N4O/c1-11-9-18(6-5-17(11)10-12(2)19)14-4-3-13(7-15)8-16-14/h3-4,8,11-12,19H,5-6,9-10H2,1-2H3/t11-,12-/m0/s1.
What are the key properties of 6-[(3S)-4-[(2S)-2-hydroxypropyl]-3-methylpiperazin-1-yl]pyridine-3-carbonitrile?
6-[(3S)-4-[(2S)-2-hydroxypropyl]-3-methylpiperazin-1-yl]pyridine-3-carbonitrile has a molecular weight of 260.34 g/mol, XLogP of 0.84, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3S)-4-[(2S)-2-hydroxypropyl]-3-methylpiperazin-1-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 100838375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).