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

C28H27ClN6O — CID 24826800

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

N-[3-chloro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide (PubChem CID 24826800) has the molecular formula C28H27ClN6O and a molecular weight of 499.02 g/mol. Its IUPAC name is N-[3-chloro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide.

Molecular Properties

• Compound Name: N-[3-chloro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide
• PubChem CID: 24826800
• Molecular Formula: C28H27ClN6O
• Molecular Weight: 499.02 g/mol
• Exact Mass: 498.19
• IUPAC Name: N-[3-chloro-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(Cl)c2)cc1C#Cc1cnc2cccnn12
• InChI: InChI=1S/C28H27ClN6O/c1-20-5-6-22(16-21(20)8-10-25-18-30-27-4-3-11-31-35(25)27)28(36)32-24-9-7-23(26(29)17-24)19-34-14-12-33(2)13-15-34/h3-7,9,11,16-18H,12-15,19H2,1-2H3,(H,32,36)
• InChIKey: SSMGHCKFVYUXLG-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 65.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	499.02
LogP ≤ 5	4.09
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-chloro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide?

The IUPAC name of N-[3-chloro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide (CID 24826800) is N-[3-chloro-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-chloro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide?

The canonical SMILES for N-[3-chloro-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(Cl)c2)cc1C#Cc1cnc2cccnn12.

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

The InChIKey is SSMGHCKFVYUXLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClN6O/c1-20-5-6-22(16-21(20)8-10-25-18-30-27-4-3-11-31-35(25)27)28(36)32-24-9-7-23(26(29)17-24)19-34-14-12-33(2)13-15-34/h3-7,9,11,16-18H,12-15,19H2,1-2H3,(H,32,36).

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

N-[3-chloro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide has a molecular weight of 499.02 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-chloro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-4-methylbenzamide is sourced from PubChem (CID 24826800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).