3-[2-(azepan-1-yl)ethylamino]-5,6-dimethylpyridazine-4-carbonitrile

C15H23N5 — CID 32878096

IUPAC3-[2-(azepan-1-yl)ethylamino]-5,6-dimethylpyridazine-4-carbonitrile
SMILESCc1nnc(NCCN2CCCCCC2)c(C#N)c1C
InChIInChI=1S/C15H23N5/c1-12-13(2)18-19-15(14(12)11-16)17-7-10-20-8-5-3-4-6-9-20/h3-10H2,1-2H3,(H,17,19)
InChIKeyGKVNOOBJXPYRHR-UHFFFAOYSA-N
MW273.38 g/mol
LogP2.25
Rot. Bonds4

About 3-[2-(azepan-1-yl)ethylamino]-5,6-dimethylpyridazine-4-carbonitrile

3-[2-(azepan-1-yl)ethylamino]-5,6-dimethylpyridazine-4-carbonitrile (PubChem CID 32878096) has the molecular formula C15H23N5 and a molecular weight of 273.38 g/mol. Its IUPAC name is 3-[2-(azepan-1-yl)ethylamino]-5,6-dimethylpyridazine-4-carbonitrile.

Molecular Properties

Compound Name3-[2-(azepan-1-yl)ethylamino]-5,6-dimethylpyridazine-4-carbonitrile
PubChem CID32878096
Molecular FormulaC15H23N5
Molecular Weight273.38 g/mol
Exact Mass273.20
IUPAC Name3-[2-(azepan-1-yl)ethylamino]-5,6-dimethylpyridazine-4-carbonitrile
SMILESCc1nnc(NCCN2CCCCCC2)c(C#N)c1C
InChIInChI=1S/C15H23N5/c1-12-13(2)18-19-15(14(12)11-16)17-7-10-20-8-5-3-4-6-9-20/h3-10H2,1-2H3,(H,17,19)
InChIKeyGKVNOOBJXPYRHR-UHFFFAOYSA-N
XLogP2.25
TPSA64.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[2-(azepan-1-yl)ethylamino]-5,6-dimethylpyridazine-4-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[2-(azepan-1-yl)ethylamino]-5,6-dimethylpyridazine-4-carbonitrile?
The IUPAC name of 3-[2-(azepan-1-yl)ethylamino]-5,6-dimethylpyridazine-4-carbonitrile (CID 32878096) is 3-[2-(azepan-1-yl)ethylamino]-5,6-dimethylpyridazine-4-carbonitrile.
What is the SMILES notation for 3-[2-(azepan-1-yl)ethylamino]-5,6-dimethylpyridazine-4-carbonitrile?
The canonical SMILES for 3-[2-(azepan-1-yl)ethylamino]-5,6-dimethylpyridazine-4-carbonitrile is Cc1nnc(NCCN2CCCCCC2)c(C#N)c1C.
What is the InChIKey of 3-[2-(azepan-1-yl)ethylamino]-5,6-dimethylpyridazine-4-carbonitrile?
The InChIKey is GKVNOOBJXPYRHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N5/c1-12-13(2)18-19-15(14(12)11-16)17-7-10-20-8-5-3-4-6-9-20/h3-10H2,1-2H3,(H,17,19).
What are the key properties of 3-[2-(azepan-1-yl)ethylamino]-5,6-dimethylpyridazine-4-carbonitrile?
3-[2-(azepan-1-yl)ethylamino]-5,6-dimethylpyridazine-4-carbonitrile has a molecular weight of 273.38 g/mol, XLogP of 2.25, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(azepan-1-yl)ethylamino]-5,6-dimethylpyridazine-4-carbonitrile is sourced from PubChem (CID 32878096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).