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

C22H31N5O — CID 154575635

IUPAC2-[4-[4-(4-propan-2-ylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]pyridine-4-carbonitrile
SMILESCC(C)N1CCN(CC#CCOC2CCN(c3cc(C#N)ccn3)CC2)CC1
InChIInChI=1S/C22H31N5O/c1-19(2)26-14-12-25(13-15-26)9-3-4-16-28-21-6-10-27(11-7-21)22-17-20(18-23)5-8-24-22/h5,8,17,19,21H,6-7,9-16H2,1-2H3
InChIKeyUOGSPSYOVURLHH-UHFFFAOYSA-N
MW381.52 g/mol
LogP1.97
Rot. Bonds5

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

2-[4-[4-(4-propan-2-ylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]pyridine-4-carbonitrile (PubChem CID 154575635) has the molecular formula C22H31N5O and a molecular weight of 381.52 g/mol. Its IUPAC name is 2-[4-[4-(4-propan-2-ylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]pyridine-4-carbonitrile.

Molecular Properties

Compound Name2-[4-[4-(4-propan-2-ylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]pyridine-4-carbonitrile
PubChem CID154575635
Molecular FormulaC22H31N5O
Molecular Weight381.52 g/mol
Exact Mass381.25
IUPAC Name2-[4-[4-(4-propan-2-ylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]pyridine-4-carbonitrile
SMILESCC(C)N1CCN(CC#CCOC2CCN(c3cc(C#N)ccn3)CC2)CC1
InChIInChI=1S/C22H31N5O/c1-19(2)26-14-12-25(13-15-26)9-3-4-16-28-21-6-10-27(11-7-21)22-17-20(18-23)5-8-24-22/h5,8,17,19,21H,6-7,9-16H2,1-2H3
InChIKeyUOGSPSYOVURLHH-UHFFFAOYSA-N
XLogP1.97
TPSA55.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.52
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4,5-dimethyl-6-[4-[4-(4-propan-2-ylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]pyrimidine
CID 154853817
2-methyl-3-[4-[4-(4-propan-2-ylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]quinoxaline
CID 154853728
4-[4-[4-(4-propan-2-ylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]-1H-pyrazolo[5,4-d]pyrimidine
CID 154853739
3-[4-[4-(4-pyridin-2-ylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]pyridine-2-carbonitrile
CID 155981598
2-[4-[3-[4-(4-cyano-2-pyridinyl)piperazin-1-yl]-2-hydroxypropyl]piperazin-1-yl]pyridine-4-carbonitrile
CID 166234338
2-[4-(ethylaminomethyl)piperidin-1-yl]pyridine-4-carbonitrile
CID 80551978
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-4-carbonitrile
CID 154830062
2-[4-[(dimethylamino)methyl]piperidin-1-yl]pyridine-4-carbonitrile
CID 54986436
2-(3-ethoxypiperidin-1-yl)pyridine-4-carbonitrile
CID 54989758
3-[4-[4-(4-phenylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]pyridine-2-carbonitrile
CID 146074633
2-(9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl)pyridine-4-carbonitrile
CID 79170700

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(4-propan-2-ylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]pyridine-4-carbonitrile?
The IUPAC name of 2-[4-[4-(4-propan-2-ylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]pyridine-4-carbonitrile (CID 154575635) is 2-[4-[4-(4-propan-2-ylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]pyridine-4-carbonitrile.
What is the SMILES notation for 2-[4-[4-(4-propan-2-ylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]pyridine-4-carbonitrile?
The canonical SMILES for 2-[4-[4-(4-propan-2-ylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]pyridine-4-carbonitrile is CC(C)N1CCN(CC#CCOC2CCN(c3cc(C#N)ccn3)CC2)CC1.
What is the InChIKey of 2-[4-[4-(4-propan-2-ylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]pyridine-4-carbonitrile?
The InChIKey is UOGSPSYOVURLHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O/c1-19(2)26-14-12-25(13-15-26)9-3-4-16-28-21-6-10-27(11-7-21)22-17-20(18-23)5-8-24-22/h5,8,17,19,21H,6-7,9-16H2,1-2H3.
What are the key properties of 2-[4-[4-(4-propan-2-ylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]pyridine-4-carbonitrile?
2-[4-[4-(4-propan-2-ylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]pyridine-4-carbonitrile has a molecular weight of 381.52 g/mol, XLogP of 1.97, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(4-propan-2-ylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]pyridine-4-carbonitrile is sourced from PubChem (CID 154575635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).