5-[4-[4-(4-methylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]pyridine-2-carbonitrile

C20H27N5O — CID 154575604

IUPAC5-[4-[4-(4-methylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]pyridine-2-carbonitrile
SMILESCN1CCN(CC#CCOC2CCN(c3ccc(C#N)nc3)CC2)CC1
InChIInChI=1S/C20H27N5O/c1-23-11-13-24(14-12-23)8-2-3-15-26-20-6-9-25(10-7-20)19-5-4-18(16-21)22-17-19/h4-5,17,20H,6-15H2,1H3
InChIKeyRTDYROVWICHLRH-UHFFFAOYSA-N
MW353.47 g/mol
LogP1.19
Rot. Bonds4

About 5-[4-[4-(4-methylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]pyridine-2-carbonitrile

5-[4-[4-(4-methylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]pyridine-2-carbonitrile (PubChem CID 154575604) has the molecular formula C20H27N5O and a molecular weight of 353.47 g/mol. Its IUPAC name is 5-[4-[4-(4-methylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name5-[4-[4-(4-methylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]pyridine-2-carbonitrile
PubChem CID154575604
Molecular FormulaC20H27N5O
Molecular Weight353.47 g/mol
Exact Mass353.22
IUPAC Name5-[4-[4-(4-methylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]pyridine-2-carbonitrile
SMILESCN1CCN(CC#CCOC2CCN(c3ccc(C#N)nc3)CC2)CC1
InChIInChI=1S/C20H27N5O/c1-23-11-13-24(14-12-23)8-2-3-15-26-20-6-9-25(10-7-20)19-5-4-18(16-21)22-17-19/h4-5,17,20H,6-15H2,1H3
InChIKeyRTDYROVWICHLRH-UHFFFAOYSA-N
XLogP1.19
TPSA55.63 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-(4-methylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]pyridine-2-carbonitrile?
The IUPAC name of 5-[4-[4-(4-methylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]pyridine-2-carbonitrile (CID 154575604) is 5-[4-[4-(4-methylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]pyridine-2-carbonitrile.
What is the SMILES notation for 5-[4-[4-(4-methylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]pyridine-2-carbonitrile?
The canonical SMILES for 5-[4-[4-(4-methylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]pyridine-2-carbonitrile is CN1CCN(CC#CCOC2CCN(c3ccc(C#N)nc3)CC2)CC1.
What is the InChIKey of 5-[4-[4-(4-methylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]pyridine-2-carbonitrile?
The InChIKey is RTDYROVWICHLRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O/c1-23-11-13-24(14-12-23)8-2-3-15-26-20-6-9-25(10-7-20)19-5-4-18(16-21)22-17-19/h4-5,17,20H,6-15H2,1H3.
What are the key properties of 5-[4-[4-(4-methylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]pyridine-2-carbonitrile?
5-[4-[4-(4-methylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]pyridine-2-carbonitrile has a molecular weight of 353.47 g/mol, XLogP of 1.19, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-(4-methylpiperazin-1-yl)but-2-ynoxy]piperidin-1-yl]pyridine-2-carbonitrile is sourced from PubChem (CID 154575604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).