N-[3-cyclopropyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide

C31H32N6O — CID 24826801

About N-[3-cyclopropyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide

N-[3-cyclopropyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide (PubChem CID 24826801) has the molecular formula C31H32N6O and a molecular weight of 504.64 g/mol. Its IUPAC name is N-[3-cyclopropyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide.

Molecular Properties

• Compound Name: N-[3-cyclopropyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide
• PubChem CID: 24826801
• Molecular Formula: C31H32N6O
• Molecular Weight: 504.64 g/mol
• Exact Mass: 504.26
• IUPAC Name: N-[3-cyclopropyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide
• SMILES: Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C3CC3)c2)cc1C#Cc1cnc2cccnn12
• InChI: InChI=1S/C31H32N6O/c1-22-5-6-25(18-24(22)10-12-28-20-32-30-4-3-13-33-37(28)30)31(38)34-27-11-9-26(29(19-27)23-7-8-23)21-36-16-14-35(2)15-17-36/h3-6,9,11,13,18-20,23H,7-8,14-17,21H2,1-2H3,(H,34,38)
• InChIKey: DCAPWVKXVRKJLK-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 65.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.64
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-cyclopropyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide?

The IUPAC name of N-[3-cyclopropyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide (CID 24826801) is N-[3-cyclopropyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide.

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

The canonical SMILES for N-[3-cyclopropyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide is Cc1ccc(C(=O)Nc2ccc(CN3CCN(C)CC3)c(C3CC3)c2)cc1C#Cc1cnc2cccnn12.

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

The InChIKey is DCAPWVKXVRKJLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N6O/c1-22-5-6-25(18-24(22)10-12-28-20-32-30-4-3-13-33-37(28)30)31(38)34-27-11-9-26(29(19-27)23-7-8-23)21-36-16-14-35(2)15-17-36/h3-6,9,11,13,18-20,23H,7-8,14-17,21H2,1-2H3,(H,34,38).

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

N-[3-cyclopropyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide has a molecular weight of 504.64 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-cyclopropyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide is sourced from PubChem (CID 24826801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).