2-[3-[[7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-1,2-benzoxazol-3-yl]amino]phenyl]-2-methylpropanenitrile

C26H20N6O — CID 146522922

About 2-[3-[[7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-1,2-benzoxazol-3-yl]amino]phenyl]-2-methylpropanenitrile

2-[3-[[7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-1,2-benzoxazol-3-yl]amino]phenyl]-2-methylpropanenitrile (PubChem CID 146522922) has the molecular formula C26H20N6O and a molecular weight of 432.49 g/mol. Its IUPAC name is 2-[3-[[7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-1,2-benzoxazol-3-yl]amino]phenyl]-2-methylpropanenitrile.

Molecular Properties

• Compound Name: 2-[3-[[7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-1,2-benzoxazol-3-yl]amino]phenyl]-2-methylpropanenitrile
• PubChem CID: 146522922
• Molecular Formula: C26H20N6O
• Molecular Weight: 432.49 g/mol
• Exact Mass: 432.17
• IUPAC Name: 2-[3-[[7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-1,2-benzoxazol-3-yl]amino]phenyl]-2-methylpropanenitrile
• SMILES: Cc1ccc2c(Nc3cccc(C(C)(C)C#N)c3)noc2c1C#Cc1cnc2cccnn12
• InChI: InChI=1S/C26H20N6O/c1-17-9-11-22-24(21(17)12-10-20-15-28-23-8-5-13-29-32(20)23)33-31-25(22)30-19-7-4-6-18(14-19)26(2,3)16-27/h4-9,11,13-15H,1-3H3,(H,30,31)
• InChIKey: OJVYLWAQORQUCF-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 92.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.49
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-1,2-benzoxazol-3-yl]amino]phenyl]-2-methylpropanenitrile?

The IUPAC name of 2-[3-[[7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-1,2-benzoxazol-3-yl]amino]phenyl]-2-methylpropanenitrile (CID 146522922) is 2-[3-[[7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-1,2-benzoxazol-3-yl]amino]phenyl]-2-methylpropanenitrile.

What is the SMILES notation for 2-[3-[[7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-1,2-benzoxazol-3-yl]amino]phenyl]-2-methylpropanenitrile?

The canonical SMILES for 2-[3-[[7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-1,2-benzoxazol-3-yl]amino]phenyl]-2-methylpropanenitrile is Cc1ccc2c(Nc3cccc(C(C)(C)C#N)c3)noc2c1C#Cc1cnc2cccnn12.

What is the InChIKey of 2-[3-[[7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-1,2-benzoxazol-3-yl]amino]phenyl]-2-methylpropanenitrile?

The InChIKey is OJVYLWAQORQUCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N6O/c1-17-9-11-22-24(21(17)12-10-20-15-28-23-8-5-13-29-32(20)23)33-31-25(22)30-19-7-4-6-18(14-19)26(2,3)16-27/h4-9,11,13-15H,1-3H3,(H,30,31).

What are the key properties of 2-[3-[[7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-1,2-benzoxazol-3-yl]amino]phenyl]-2-methylpropanenitrile?

2-[3-[[7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-1,2-benzoxazol-3-yl]amino]phenyl]-2-methylpropanenitrile has a molecular weight of 432.49 g/mol, XLogP of 5.12, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[[7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-1,2-benzoxazol-3-yl]amino]phenyl]-2-methylpropanenitrile is sourced from PubChem (CID 146522922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).