4-[6-(4-chloro-3-fluoroanilino)-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide

C27H28ClFN6O2 — CID 66691423

About 4-[6-(4-chloro-3-fluoroanilino)-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide

4-[6-(4-chloro-3-fluoroanilino)-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide (PubChem CID 66691423) has the molecular formula C27H28ClFN6O2 and a molecular weight of 523.01 g/mol. Its IUPAC name is 4-[6-(4-chloro-3-fluoroanilino)-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide.

Molecular Properties

• Compound Name: 4-[6-(4-chloro-3-fluoroanilino)-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide
• PubChem CID: 66691423
• Molecular Formula: C27H28ClFN6O2
• Molecular Weight: 523.01 g/mol
• Exact Mass: 522.19
• IUPAC Name: 4-[6-(4-chloro-3-fluoroanilino)-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide
• SMILES: Cc1cc(-c2cnc3c(NCC(C)(C)O)cc(Nc4ccc(Cl)c(F)c4)nn23)ccc1C(=O)NC1CC1
• InChI: InChI=1S/C27H28ClFN6O2/c1-15-10-16(4-8-19(15)26(36)33-17-5-6-17)23-13-30-25-22(31-14-27(2,3)37)12-24(34-35(23)25)32-18-7-9-20(28)21(29)11-18/h4,7-13,17,31,37H,5-6,14H2,1-3H3,(H,32,34)(H,33,36)
• InChIKey: BVLXSTWFIOSTRF-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 103.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.01
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het_6_tetrazine(18)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[6-(4-chloro-3-fluoroanilino)-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide?

The IUPAC name of 4-[6-(4-chloro-3-fluoroanilino)-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide (CID 66691423) is 4-[6-(4-chloro-3-fluoroanilino)-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide.

What is the SMILES notation for 4-[6-(4-chloro-3-fluoroanilino)-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide?

The canonical SMILES for 4-[6-(4-chloro-3-fluoroanilino)-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide is Cc1cc(-c2cnc3c(NCC(C)(C)O)cc(Nc4ccc(Cl)c(F)c4)nn23)ccc1C(=O)NC1CC1.

What is the InChIKey of 4-[6-(4-chloro-3-fluoroanilino)-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide?

The InChIKey is BVLXSTWFIOSTRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClFN6O2/c1-15-10-16(4-8-19(15)26(36)33-17-5-6-17)23-13-30-25-22(31-14-27(2,3)37)12-24(34-35(23)25)32-18-7-9-20(28)21(29)11-18/h4,7-13,17,31,37H,5-6,14H2,1-3H3,(H,32,34)(H,33,36).

What are the key properties of 4-[6-(4-chloro-3-fluoroanilino)-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide?

4-[6-(4-chloro-3-fluoroanilino)-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide has a molecular weight of 523.01 g/mol, XLogP of 5.32, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-(4-chloro-3-fluoroanilino)-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide is sourced from PubChem (CID 66691423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).