4-methyl-3-[2-[6-[4-[[2-(methylamino)ethylamino]methyl]phenyl]imidazo[1,2-b]pyridazin-3-yl]ethynyl]benzonitrile

C26H24N6 — CID 144821702

IUPAC4-methyl-3-[2-[6-[4-[[2-(methylamino)ethylamino]methyl]phenyl]imidazo[1,2-b]pyridazin-3-yl]ethynyl]benzonitrile
SMILESCNCCNCc1ccc(-c2ccc3ncc(C#Cc4cc(C#N)ccc4C)n3n2)cc1
InChIInChI=1S/C26H24N6/c1-19-3-4-21(16-27)15-23(19)9-10-24-18-30-26-12-11-25(31-32(24)26)22-7-5-20(6-8-22)17-29-14-13-28-2/h3-8,11-12,15,18,28-29H,13-14,17H2,1-2H3
InChIKeySNQTZDKXGLZQMW-UHFFFAOYSA-N
MW420.52 g/mol
LogP3.29
Rot. Bonds6

About 4-methyl-3-[2-[6-[4-[[2-(methylamino)ethylamino]methyl]phenyl]imidazo[1,2-b]pyridazin-3-yl]ethynyl]benzonitrile

4-methyl-3-[2-[6-[4-[[2-(methylamino)ethylamino]methyl]phenyl]imidazo[1,2-b]pyridazin-3-yl]ethynyl]benzonitrile (PubChem CID 144821702) has the molecular formula C26H24N6 and a molecular weight of 420.52 g/mol. Its IUPAC name is 4-methyl-3-[2-[6-[4-[[2-(methylamino)ethylamino]methyl]phenyl]imidazo[1,2-b]pyridazin-3-yl]ethynyl]benzonitrile.

Molecular Properties

Compound Name4-methyl-3-[2-[6-[4-[[2-(methylamino)ethylamino]methyl]phenyl]imidazo[1,2-b]pyridazin-3-yl]ethynyl]benzonitrile
PubChem CID144821702
Molecular FormulaC26H24N6
Molecular Weight420.52 g/mol
Exact Mass420.21
IUPAC Name4-methyl-3-[2-[6-[4-[[2-(methylamino)ethylamino]methyl]phenyl]imidazo[1,2-b]pyridazin-3-yl]ethynyl]benzonitrile
SMILESCNCCNCc1ccc(-c2ccc3ncc(C#Cc4cc(C#N)ccc4C)n3n2)cc1
InChIInChI=1S/C26H24N6/c1-19-3-4-21(16-27)15-23(19)9-10-24-18-30-26-12-11-25(31-32(24)26)22-7-5-20(6-8-22)17-29-14-13-28-2/h3-8,11-12,15,18,28-29H,13-14,17H2,1-2H3
InChIKeySNQTZDKXGLZQMW-UHFFFAOYSA-N
XLogP3.29
TPSA78.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.52
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[2-[6-[4-[[2-(methylamino)ethylamino]methyl]phenyl]imidazo[1,2-b]pyridazin-3-yl]ethynyl]benzonitrile?
The IUPAC name of 4-methyl-3-[2-[6-[4-[[2-(methylamino)ethylamino]methyl]phenyl]imidazo[1,2-b]pyridazin-3-yl]ethynyl]benzonitrile (CID 144821702) is 4-methyl-3-[2-[6-[4-[[2-(methylamino)ethylamino]methyl]phenyl]imidazo[1,2-b]pyridazin-3-yl]ethynyl]benzonitrile.
What is the SMILES notation for 4-methyl-3-[2-[6-[4-[[2-(methylamino)ethylamino]methyl]phenyl]imidazo[1,2-b]pyridazin-3-yl]ethynyl]benzonitrile?
The canonical SMILES for 4-methyl-3-[2-[6-[4-[[2-(methylamino)ethylamino]methyl]phenyl]imidazo[1,2-b]pyridazin-3-yl]ethynyl]benzonitrile is CNCCNCc1ccc(-c2ccc3ncc(C#Cc4cc(C#N)ccc4C)n3n2)cc1.
What is the InChIKey of 4-methyl-3-[2-[6-[4-[[2-(methylamino)ethylamino]methyl]phenyl]imidazo[1,2-b]pyridazin-3-yl]ethynyl]benzonitrile?
The InChIKey is SNQTZDKXGLZQMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N6/c1-19-3-4-21(16-27)15-23(19)9-10-24-18-30-26-12-11-25(31-32(24)26)22-7-5-20(6-8-22)17-29-14-13-28-2/h3-8,11-12,15,18,28-29H,13-14,17H2,1-2H3.
What are the key properties of 4-methyl-3-[2-[6-[4-[[2-(methylamino)ethylamino]methyl]phenyl]imidazo[1,2-b]pyridazin-3-yl]ethynyl]benzonitrile?
4-methyl-3-[2-[6-[4-[[2-(methylamino)ethylamino]methyl]phenyl]imidazo[1,2-b]pyridazin-3-yl]ethynyl]benzonitrile has a molecular weight of 420.52 g/mol, XLogP of 3.29, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[2-[6-[4-[[2-(methylamino)ethylamino]methyl]phenyl]imidazo[1,2-b]pyridazin-3-yl]ethynyl]benzonitrile is sourced from PubChem (CID 144821702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).