3-[4-[4-(4-pyridin-2-ylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]pyridine-2-carbonitrile

C24H28N6O — CID 155981598

IUPAC3-[4-[4-(4-pyridin-2-ylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]pyridine-2-carbonitrile
SMILESN#Cc1ncccc1N1CCC(OCC#CCN2CCN(c3ccccn3)CC2)CC1
InChIInChI=1S/C24H28N6O/c25-20-22-23(6-5-11-26-22)29-13-8-21(9-14-29)31-19-4-3-12-28-15-17-30(18-16-28)24-7-1-2-10-27-24/h1-2,5-7,10-11,21H,8-9,12-19H2
InChIKeyIVMRSWCEUDKMFE-UHFFFAOYSA-N
MW416.53 g/mol
LogP2.16
Rot. Bonds5

About 3-[4-[4-(4-pyridin-2-ylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]pyridine-2-carbonitrile

3-[4-[4-(4-pyridin-2-ylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]pyridine-2-carbonitrile (PubChem CID 155981598) has the molecular formula C24H28N6O and a molecular weight of 416.53 g/mol. Its IUPAC name is 3-[4-[4-(4-pyridin-2-ylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name3-[4-[4-(4-pyridin-2-ylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]pyridine-2-carbonitrile
PubChem CID155981598
Molecular FormulaC24H28N6O
Molecular Weight416.53 g/mol
Exact Mass416.23
IUPAC Name3-[4-[4-(4-pyridin-2-ylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]pyridine-2-carbonitrile
SMILESN#Cc1ncccc1N1CCC(OCC#CCN2CCN(c3ccccn3)CC2)CC1
InChIInChI=1S/C24H28N6O/c25-20-22-23(6-5-11-26-22)29-13-8-21(9-14-29)31-19-4-3-12-28-15-17-30(18-16-28)24-7-1-2-10-27-24/h1-2,5-7,10-11,21H,8-9,12-19H2
InChIKeyIVMRSWCEUDKMFE-UHFFFAOYSA-N
XLogP2.16
TPSA68.52 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.53
LogP ≤ 52.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

3-[4-[4-(4-phenylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]pyridine-2-carbonitrile
CID 146074633
4-[4-[4-(4-pyridin-2-ylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]-5,6,7,8-tetrahydroquinazoline
CID 155976485
4-methyl-2-[4-[4-(4-pyridin-2-ylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]-1,3-thiazole
CID 155976206
2-[4-[4-(4-propan-2-ylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]pyridine-4-carbonitrile
CID 154575635
4,5-dimethyl-6-[4-[4-(4-phenylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]pyrimidine
CID 155976322
2-[4-[4-(4-ethylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]quinoline-4-carbonitrile
CID 154830062
2-methyl-3-[4-[4-(4-propan-2-ylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]quinoxaline
CID 154853728
2-(4-pyridin-2-yl-1,4-diazepan-1-yl)acetonitrile
CID 136531044
3-[4-(5-ethylpyrimidin-2-yl)oxypiperidin-1-yl]pyridine-2-carbonitrile
CID 139023001
5-[4-[4-(4-methylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]pyridine-2-carbonitrile
CID 154575604
2-[4-[4-(4-ethylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]quinoline
CID 154830028
2-[4-(2-methoxyethoxy)piperidin-1-yl]pyridine
CID 133448541

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(4-pyridin-2-ylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]pyridine-2-carbonitrile?
The IUPAC name of 3-[4-[4-(4-pyridin-2-ylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]pyridine-2-carbonitrile (CID 155981598) is 3-[4-[4-(4-pyridin-2-ylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]pyridine-2-carbonitrile.
What is the SMILES notation for 3-[4-[4-(4-pyridin-2-ylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]pyridine-2-carbonitrile?
The canonical SMILES for 3-[4-[4-(4-pyridin-2-ylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]pyridine-2-carbonitrile is N#Cc1ncccc1N1CCC(OCC#CCN2CCN(c3ccccn3)CC2)CC1.
What is the InChIKey of 3-[4-[4-(4-pyridin-2-ylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]pyridine-2-carbonitrile?
The InChIKey is IVMRSWCEUDKMFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N6O/c25-20-22-23(6-5-11-26-22)29-13-8-21(9-14-29)31-19-4-3-12-28-15-17-30(18-16-28)24-7-1-2-10-27-24/h1-2,5-7,10-11,21H,8-9,12-19H2.
What are the key properties of 3-[4-[4-(4-pyridin-2-ylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]pyridine-2-carbonitrile?
3-[4-[4-(4-pyridin-2-ylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]pyridine-2-carbonitrile has a molecular weight of 416.53 g/mol, XLogP of 2.16, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(4-pyridin-2-ylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]pyridine-2-carbonitrile is sourced from PubChem (CID 155981598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).