1-[4-[6-bromo-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]-2-cyclopropylethanone;2-cyclopropyl-1-[4-[6-(3,4-difluorophenyl)sulfanyl-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]ethanone

C50H53BrF2N8O4S — CID 159598056

About 1-[4-[6-bromo-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]-2-cyclopropylethanone;2-cyclopropyl-1-[4-[6-(3,4-difluorophenyl)sulfanyl-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]ethanone

1-[4-[6-bromo-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]-2-cyclopropylethanone;2-cyclopropyl-1-[4-[6-(3,4-difluorophenyl)sulfanyl-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]ethanone (PubChem CID 159598056) has the molecular formula C50H53BrF2N8O4S and a molecular weight of 979.99 g/mol. Its IUPAC name is 1-[4-[6-bromo-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]-2-cyclopropylethanone;2-cyclopropyl-1-[4-[6-(3,4-difluorophenyl)sulfanyl-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]ethanone.

Molecular Properties

• Compound Name: 1-[4-[6-bromo-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]-2-cyclopropylethanone;2-cyclopropyl-1-[4-[6-(3,4-difluorophenyl)sulfanyl-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]ethanone
• PubChem CID: 159598056
• Molecular Formula: C50H53BrF2N8O4S
• Molecular Weight: 979.99 g/mol
• Exact Mass: 978.31
• IUPAC Name: 1-[4-[6-bromo-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]-2-cyclopropylethanone;2-cyclopropyl-1-[4-[6-(3,4-difluorophenyl)sulfanyl-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]ethanone
• SMILES: Cc1cc(-c2cnc3c(NCC(C)(C)O)cc(Br)nn23)ccc1C(=O)CC1CC1.Cc1cc(-c2cnc3c(NCC(C)(C)O)cc(Sc4ccc(F)c(F)c4)nn23)ccc1C(=O)CC1CC1
• InChI: InChI=1S/C28H28F2N4O2S.C22H25BrN4O2/c1-16-10-18(6-8-20(16)25(35)11-17-4-5-17)24-14-31-27-23(32-15-28(2,3)36)13-26(33-34(24)27)37-19-7-9-21(29)22(30)12-19;1-13-8-15(6-7-16(13)19(28)9-14-4-5-14)18-11-24-21-17(25-12-22(2,3)29)10-20(23)26-27(18)21/h6-10,12-14,17,32,36H,4-5,11,15H2,1-3H3;6-8,10-11,14,25,29H,4-5,9,12H2,1-3H3
• InChIKey: MLCKOUVODKWNLV-UHFFFAOYSA-N
• XLogP: 10.93
• TPSA: 159.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	979.99
LogP ≤ 5	10.93
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 1-[4-[6-bromo-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]-2-cyclopropylethanone;2-cyclopropyl-1-[4-[6-(3,4-difluorophenyl)sulfanyl-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]ethanone?

The IUPAC name of 1-[4-[6-bromo-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]-2-cyclopropylethanone;2-cyclopropyl-1-[4-[6-(3,4-difluorophenyl)sulfanyl-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]ethanone (CID 159598056) is 1-[4-[6-bromo-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]-2-cyclopropylethanone;2-cyclopropyl-1-[4-[6-(3,4-difluorophenyl)sulfanyl-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]ethanone.

What is the SMILES notation for 1-[4-[6-bromo-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]-2-cyclopropylethanone;2-cyclopropyl-1-[4-[6-(3,4-difluorophenyl)sulfanyl-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]ethanone?

The canonical SMILES for 1-[4-[6-bromo-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]-2-cyclopropylethanone;2-cyclopropyl-1-[4-[6-(3,4-difluorophenyl)sulfanyl-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]ethanone is Cc1cc(-c2cnc3c(NCC(C)(C)O)cc(Br)nn23)ccc1C(=O)CC1CC1.Cc1cc(-c2cnc3c(NCC(C)(C)O)cc(Sc4ccc(F)c(F)c4)nn23)ccc1C(=O)CC1CC1.

What is the InChIKey of 1-[4-[6-bromo-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]-2-cyclopropylethanone;2-cyclopropyl-1-[4-[6-(3,4-difluorophenyl)sulfanyl-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]ethanone?

The InChIKey is MLCKOUVODKWNLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28F2N4O2S.C22H25BrN4O2/c1-16-10-18(6-8-20(16)25(35)11-17-4-5-17)24-14-31-27-23(32-15-28(2,3)36)13-26(33-34(24)27)37-19-7-9-21(29)22(30)12-19;1-13-8-15(6-7-16(13)19(28)9-14-4-5-14)18-11-24-21-17(25-12-22(2,3)29)10-20(23)26-27(18)21/h6-10,12-14,17,32,36H,4-5,11,15H2,1-3H3;6-8,10-11,14,25,29H,4-5,9,12H2,1-3H3.

What are the key properties of 1-[4-[6-bromo-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]-2-cyclopropylethanone;2-cyclopropyl-1-[4-[6-(3,4-difluorophenyl)sulfanyl-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]ethanone?

1-[4-[6-bromo-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]-2-cyclopropylethanone;2-cyclopropyl-1-[4-[6-(3,4-difluorophenyl)sulfanyl-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]ethanone has a molecular weight of 979.99 g/mol, XLogP of 10.93, 16 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[6-bromo-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]-2-cyclopropylethanone;2-cyclopropyl-1-[4-[6-(3,4-difluorophenyl)sulfanyl-8-[(2-hydroxy-2-methylpropyl)amino]imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]ethanone is sourced from PubChem (CID 159598056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).