7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine

C29H26F3N7O — CID 146522934

About 7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine

7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine (PubChem CID 146522934) has the molecular formula C29H26F3N7O and a molecular weight of 545.57 g/mol. Its IUPAC name is 7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine.

Molecular Properties

• Compound Name: 7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine
• PubChem CID: 146522934
• Molecular Formula: C29H26F3N7O
• Molecular Weight: 545.57 g/mol
• Exact Mass: 545.22
• IUPAC Name: 7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine
• SMILES: Cc1ccc2c(Nc3cc(CN4CCN(C)CC4)cc(C(F)(F)F)c3)noc2c1C#Cc1cnc2cccnn12
• InChI: InChI=1S/C29H26F3N7O/c1-19-5-7-25-27(24(19)8-6-23-17-33-26-4-3-9-34-39(23)26)40-36-28(25)35-22-15-20(14-21(16-22)29(30,31)32)18-38-12-10-37(2)11-13-38/h3-5,7,9,14-17H,10-13,18H2,1-2H3,(H,35,36)
• InChIKey: DBHWAXCNUCXWMQ-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 74.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.57
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine?

The IUPAC name of 7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine (CID 146522934) is 7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine.

What is the SMILES notation for 7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine?

The canonical SMILES for 7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine is Cc1ccc2c(Nc3cc(CN4CCN(C)CC4)cc(C(F)(F)F)c3)noc2c1C#Cc1cnc2cccnn12.

What is the InChIKey of 7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine?

The InChIKey is DBHWAXCNUCXWMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F3N7O/c1-19-5-7-25-27(24(19)8-6-23-17-33-26-4-3-9-34-39(23)26)40-36-28(25)35-22-15-20(14-21(16-22)29(30,31)32)18-38-12-10-37(2)11-13-38/h3-5,7,9,14-17H,10-13,18H2,1-2H3,(H,35,36).

What are the key properties of 7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine?

7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine has a molecular weight of 545.57 g/mol, XLogP of 5.09, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-6-methyl-N-[3-[(4-methylpiperazin-1-yl)methyl]-5-(trifluoromethyl)phenyl]-1,2-benzoxazol-3-amine is sourced from PubChem (CID 146522934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).