3-[6-oxo-1-[[3-(5-piperazin-1-ylpyrimidin-2-yl)phenyl]methyl]pyridazin-3-yl]benzonitrile

C26H23N7O — CID 59484871

IUPAC3-[6-oxo-1-[[3-(5-piperazin-1-ylpyrimidin-2-yl)phenyl]methyl]pyridazin-3-yl]benzonitrile
SMILESN#Cc1cccc(-c2ccc(=O)n(Cc3cccc(-c4ncc(N5CCNCC5)cn4)c3)n2)c1
InChIInChI=1S/C26H23N7O/c27-15-19-3-1-5-21(13-19)24-7-8-25(34)33(31-24)18-20-4-2-6-22(14-20)26-29-16-23(17-30-26)32-11-9-28-10-12-32/h1-8,13-14,16-17,28H,9-12,18H2
InChIKeyJZOQPJAGEQMHHJ-UHFFFAOYSA-N
MW449.52 g/mol
LogP2.70
Rot. Bonds5

About 3-[6-oxo-1-[[3-(5-piperazin-1-ylpyrimidin-2-yl)phenyl]methyl]pyridazin-3-yl]benzonitrile

3-[6-oxo-1-[[3-(5-piperazin-1-ylpyrimidin-2-yl)phenyl]methyl]pyridazin-3-yl]benzonitrile (PubChem CID 59484871) has the molecular formula C26H23N7O and a molecular weight of 449.52 g/mol. Its IUPAC name is 3-[6-oxo-1-[[3-(5-piperazin-1-ylpyrimidin-2-yl)phenyl]methyl]pyridazin-3-yl]benzonitrile.

Molecular Properties

Compound Name3-[6-oxo-1-[[3-(5-piperazin-1-ylpyrimidin-2-yl)phenyl]methyl]pyridazin-3-yl]benzonitrile
PubChem CID59484871
Molecular FormulaC26H23N7O
Molecular Weight449.52 g/mol
Exact Mass449.20
IUPAC Name3-[6-oxo-1-[[3-(5-piperazin-1-ylpyrimidin-2-yl)phenyl]methyl]pyridazin-3-yl]benzonitrile
SMILESN#Cc1cccc(-c2ccc(=O)n(Cc3cccc(-c4ncc(N5CCNCC5)cn4)c3)n2)c1
InChIInChI=1S/C26H23N7O/c27-15-19-3-1-5-21(13-19)24-7-8-25(34)33(31-24)18-20-4-2-6-22(14-20)26-29-16-23(17-30-26)32-11-9-28-10-12-32/h1-8,13-14,16-17,28H,9-12,18H2
InChIKeyJZOQPJAGEQMHHJ-UHFFFAOYSA-N
XLogP2.70
TPSA99.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.52
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[6-oxo-1-[[3-(5-piperazin-1-ylpyrimidin-2-yl)phenyl]methyl]pyridazin-3-yl]benzonitrile 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-[6-oxo-1-[[3-(5-piperazin-1-ylpyrimidin-2-yl)phenyl]methyl]pyridazin-3-yl]benzonitrile?
The IUPAC name of 3-[6-oxo-1-[[3-(5-piperazin-1-ylpyrimidin-2-yl)phenyl]methyl]pyridazin-3-yl]benzonitrile (CID 59484871) is 3-[6-oxo-1-[[3-(5-piperazin-1-ylpyrimidin-2-yl)phenyl]methyl]pyridazin-3-yl]benzonitrile.
What is the SMILES notation for 3-[6-oxo-1-[[3-(5-piperazin-1-ylpyrimidin-2-yl)phenyl]methyl]pyridazin-3-yl]benzonitrile?
The canonical SMILES for 3-[6-oxo-1-[[3-(5-piperazin-1-ylpyrimidin-2-yl)phenyl]methyl]pyridazin-3-yl]benzonitrile is N#Cc1cccc(-c2ccc(=O)n(Cc3cccc(-c4ncc(N5CCNCC5)cn4)c3)n2)c1.
What is the InChIKey of 3-[6-oxo-1-[[3-(5-piperazin-1-ylpyrimidin-2-yl)phenyl]methyl]pyridazin-3-yl]benzonitrile?
The InChIKey is JZOQPJAGEQMHHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N7O/c27-15-19-3-1-5-21(13-19)24-7-8-25(34)33(31-24)18-20-4-2-6-22(14-20)26-29-16-23(17-30-26)32-11-9-28-10-12-32/h1-8,13-14,16-17,28H,9-12,18H2.
What are the key properties of 3-[6-oxo-1-[[3-(5-piperazin-1-ylpyrimidin-2-yl)phenyl]methyl]pyridazin-3-yl]benzonitrile?
3-[6-oxo-1-[[3-(5-piperazin-1-ylpyrimidin-2-yl)phenyl]methyl]pyridazin-3-yl]benzonitrile has a molecular weight of 449.52 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-oxo-1-[[3-(5-piperazin-1-ylpyrimidin-2-yl)phenyl]methyl]pyridazin-3-yl]benzonitrile is sourced from PubChem (CID 59484871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).