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

C50H58BrN11O5 — CID 160911377

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

4-[6-bromo-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide;N-cyclopropyl-4-[6-[4-(2-hydroxyethyl)anilino]-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide (PubChem CID 160911377) has the molecular formula C50H58BrN11O5 and a molecular weight of 972.99 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;N-cyclopropyl-4-[6-[4-(2-hydroxyethyl)anilino]-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-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;N-cyclopropyl-4-[6-[4-(2-hydroxyethyl)anilino]-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
• PubChem CID: 160911377
• Molecular Formula: C50H58BrN11O5
• Molecular Weight: 972.99 g/mol
• Exact Mass: 971.38
• IUPAC Name: 4-[6-bromo-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide;N-cyclopropyl-4-[6-[4-(2-hydroxyethyl)anilino]-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide
• SMILES: Cc1cc(-c2cnc3c(NCC(C)(C)O)cc(Br)nn23)ccc1C(=O)NC1CC1.Cc1cc(-c2cnc3c(NCC(C)(C)O)cc(Nc4ccc(CCO)cc4)nn23)ccc1C(=O)NC1CC1
• InChI: InChI=1S/C29H34N6O3.C21H24BrN5O2/c1-18-14-20(6-11-23(18)28(37)33-22-9-10-22)25-16-30-27-24(31-17-29(2,3)38)15-26(34-35(25)27)32-21-7-4-19(5-8-21)12-13-36;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/h4-8,11,14-16,22,31,36,38H,9-10,12-13,17H2,1-3H3,(H,32,34)(H,33,37);4,7-10,14,24,29H,5-6,11H2,1-3H3,(H,25,28)
• InChIKey: SQVDTCMUEANBAO-UHFFFAOYSA-N
• XLogP: 7.60
• TPSA: 215.36 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	972.99
LogP ≤ 5	7.60
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	14

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;N-cyclopropyl-4-[6-[4-(2-hydroxyethyl)anilino]-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-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;N-cyclopropyl-4-[6-[4-(2-hydroxyethyl)anilino]-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide (CID 160911377) is 4-[6-bromo-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide;N-cyclopropyl-4-[6-[4-(2-hydroxyethyl)anilino]-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-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;N-cyclopropyl-4-[6-[4-(2-hydroxyethyl)anilino]-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-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;N-cyclopropyl-4-[6-[4-(2-hydroxyethyl)anilino]-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide is Cc1cc(-c2cnc3c(NCC(C)(C)O)cc(Br)nn23)ccc1C(=O)NC1CC1.Cc1cc(-c2cnc3c(NCC(C)(C)O)cc(Nc4ccc(CCO)cc4)nn23)ccc1C(=O)NC1CC1.

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

The InChIKey is SQVDTCMUEANBAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N6O3.C21H24BrN5O2/c1-18-14-20(6-11-23(18)28(37)33-22-9-10-22)25-16-30-27-24(31-17-29(2,3)38)15-26(34-35(25)27)32-21-7-4-19(5-8-21)12-13-36;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/h4-8,11,14-16,22,31,36,38H,9-10,12-13,17H2,1-3H3,(H,32,34)(H,33,37);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;N-cyclopropyl-4-[6-[4-(2-hydroxyethyl)anilino]-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide?

4-[6-bromo-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-N-cyclopropyl-2-methylbenzamide;N-cyclopropyl-4-[6-[4-(2-hydroxyethyl)anilino]-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide has a molecular weight of 972.99 g/mol, XLogP of 7.60, 16 rotatable bonds, 8 hydrogen bond donors, and 14 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;N-cyclopropyl-4-[6-[4-(2-hydroxyethyl)anilino]-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-2-methylbenzamide is sourced from PubChem (CID 160911377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).