N-[3-bromo-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)pyridine-3-carboxamide

C26H24BrN7O — CID 164706782

About N-[3-bromo-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)pyridine-3-carboxamide

N-[3-bromo-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)pyridine-3-carboxamide (PubChem CID 164706782) has the molecular formula C26H24BrN7O and a molecular weight of 530.43 g/mol. Its IUPAC name is N-[3-bromo-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-bromo-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)pyridine-3-carboxamide
• PubChem CID: 164706782
• Molecular Formula: C26H24BrN7O
• Molecular Weight: 530.43 g/mol
• Exact Mass: 529.12
• IUPAC Name: N-[3-bromo-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)pyridine-3-carboxamide
• SMILES: CN1CCN(Cc2ccc(NC(=O)c3cncc(C#Cc4cnc5cccnn45)c3)cc2Br)CC1
• InChI: InChI=1S/C26H24BrN7O/c1-32-9-11-33(12-10-32)18-20-5-6-22(14-24(20)27)31-26(35)21-13-19(15-28-16-21)4-7-23-17-29-25-3-2-8-30-34(23)25/h2-3,5-6,8,13-17H,9-12,18H2,1H3,(H,31,35)
• InChIKey: RGVLZDLHXBVFAW-UHFFFAOYSA-N
• XLogP: 3.29
• TPSA: 78.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.43
LogP ≤ 5	3.29
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 N-[3-bromo-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)pyridine-3-carboxamide?

The IUPAC name of N-[3-bromo-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)pyridine-3-carboxamide (CID 164706782) is N-[3-bromo-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)pyridine-3-carboxamide.

What is the SMILES notation for N-[3-bromo-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)pyridine-3-carboxamide?

The canonical SMILES for N-[3-bromo-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)pyridine-3-carboxamide is CN1CCN(Cc2ccc(NC(=O)c3cncc(C#Cc4cnc5cccnn45)c3)cc2Br)CC1.

What is the InChIKey of N-[3-bromo-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)pyridine-3-carboxamide?

The InChIKey is RGVLZDLHXBVFAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24BrN7O/c1-32-9-11-33(12-10-32)18-20-5-6-22(14-24(20)27)31-26(35)21-13-19(15-28-16-21)4-7-23-17-29-25-3-2-8-30-34(23)25/h2-3,5-6,8,13-17H,9-12,18H2,1H3,(H,31,35).

What are the key properties of N-[3-bromo-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)pyridine-3-carboxamide?

N-[3-bromo-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)pyridine-3-carboxamide has a molecular weight of 530.43 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-bromo-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)pyridine-3-carboxamide is sourced from PubChem (CID 164706782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).