4-[6-bromo-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide;4-[6-(5-chloro-2-methylanilino)-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide

C₄₉H₅₅BrClN₁₁O₄ — CID 158840075

About 4-[6-bromo-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide;4-[6-(5-chloro-2-methylanilino)-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide

4-[6-bromo-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide;4-[6-(5-chloro-2-methylanilino)-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide (PubChem CID 158840075) has the molecular formula C₄₉H₅₅BrClN₁₁O₄ and a molecular weight of 977.41 g/mol. Its IUPAC name is 4-[6-bromo-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide;4-[6-(5-chloro-2-methylanilino)-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide.

Molecular Properties

• Compound Name: 4-[6-bromo-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide;4-[6-(5-chloro-2-methylanilino)-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide
• PubChem CID: 158840075
• Molecular Formula: C₄₉H₅₅BrClN₁₁O₄
• Molecular Weight: 977.41 g/mol
• Exact Mass: 975.33
• IUPAC Name: 4-[6-bromo-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide;4-[6-(5-chloro-2-methylanilino)-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(Br)nn23)ccc1C(=O)NC1CC1.Cc1ccc(Cl)cc1Nc1cc(NCC(C)(C)O)c2ncc(-c3ccc(C(=O)NC4CC4)c(C)c3)n2n1
• InChI: InChI=1S/C28H31ClN6O2.C21H24BrN5O2/c1-16-5-7-19(29)12-22(16)33-25-13-23(31-15-28(3,4)37)26-30-14-24(35(26)34-25)18-6-10-21(17(2)11-18)27(36)32-20-8-9-20;1-12-8-13(4-7-15(12)20(28)25-14-5-6-14)17-10-23-19-16(24-11-21(2,3)29)9-18(22)26-27(17)19/h5-7,10-14,20,31,37H,8-9,15H2,1-4H3,(H,32,36)(H,33,34);4,7-10,14,24,29H,5-6,11H2,1-3H3,(H,25,28)
• InChIKey: IYCYDNPQTXJLAR-UHFFFAOYSA-N
• XLogP: 9.03
• TPSA: 195.13 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	977.41
LogP ≤ 5	9.03
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	13

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-bromo-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide;4-[6-(5-chloro-2-methylanilino)-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide?

The IUPAC name of 4-[6-bromo-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide;4-[6-(5-chloro-2-methylanilino)-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide (CID 158840075) is 4-[6-bromo-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide;4-[6-(5-chloro-2-methylanilino)-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-bromo-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide;4-[6-(5-chloro-2-methylanilino)-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide?

The canonical SMILES for 4-[6-bromo-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide;4-[6-(5-chloro-2-methylanilino)-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(Br)nn23)ccc1C(=O)NC1CC1.Cc1ccc(Cl)cc1Nc1cc(NCC(C)(C)O)c2ncc(-c3ccc(C(=O)NC4CC4)c(C)c3)n2n1.

What is the InChIKey of 4-[6-bromo-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide;4-[6-(5-chloro-2-methylanilino)-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide?

The InChIKey is IYCYDNPQTXJLAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31ClN6O2.C21H24BrN5O2/c1-16-5-7-19(29)12-22(16)33-25-13-23(31-15-28(3,4)37)26-30-14-24(35(26)34-25)18-6-10-21(17(2)11-18)27(36)32-20-8-9-20;1-12-8-13(4-7-15(12)20(28)25-14-5-6-14)17-10-23-19-16(24-11-21(2,3)29)9-18(22)26-27(17)19/h5-7,10-14,20,31,37H,8-9,15H2,1-4H3,(H,32,36)(H,33,34);4,7-10,14,24,29H,5-6,11H2,1-3H3,(H,25,28).

What are the key properties of 4-[6-bromo-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide;4-[6-(5-chloro-2-methylanilino)-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide?

4-[6-bromo-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide;4-[6-(5-chloro-2-methylanilino)-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide has a molecular weight of 977.41 g/mol, XLogP of 9.03, 14 rotatable bonds, 7 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-bromo-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide;4-[6-(5-chloro-2-methylanilino)-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide is sourced from PubChem (CID 158840075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158840075 — identifiers, structure, computed properties (public domain)

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