2-[6-[5-(4-fluorophenyl)-2,3-dimethylimidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1-[6-(4-fluorophenyl)pyrimidin-4-yl]ethanone

C29H21F2N7O — CID 147438857

About 2-[6-[5-(4-fluorophenyl)-2,3-dimethylimidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1-[6-(4-fluorophenyl)pyrimidin-4-yl]ethanone

2-[6-[5-(4-fluorophenyl)-2,3-dimethylimidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1-[6-(4-fluorophenyl)pyrimidin-4-yl]ethanone (PubChem CID 147438857) has the molecular formula C29H21F2N7O and a molecular weight of 521.53 g/mol. Its IUPAC name is 2-[6-[5-(4-fluorophenyl)-2,3-dimethylimidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1-[6-(4-fluorophenyl)pyrimidin-4-yl]ethanone.

Molecular Properties

• Compound Name: 2-[6-[5-(4-fluorophenyl)-2,3-dimethylimidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1-[6-(4-fluorophenyl)pyrimidin-4-yl]ethanone
• PubChem CID: 147438857
• Molecular Formula: C29H21F2N7O
• Molecular Weight: 521.53 g/mol
• Exact Mass: 521.18
• IUPAC Name: 2-[6-[5-(4-fluorophenyl)-2,3-dimethylimidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1-[6-(4-fluorophenyl)pyrimidin-4-yl]ethanone
• SMILES: Cc1nc(-c2ccc(F)cc2)c(-c2ccc3nc(CC(=O)c4cc(-c5ccc(F)cc5)ncn4)cn3n2)n1C
• InChI: InChI=1S/C29H21F2N7O/c1-17-34-28(19-5-9-21(31)10-6-19)29(37(17)2)23-11-12-27-35-22(15-38(27)36-23)13-26(39)25-14-24(32-16-33-25)18-3-7-20(30)8-4-18/h3-12,14-16H,13H2,1-2H3
• InChIKey: DVUWMLQKVMELRJ-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 90.86 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	521.53
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[6-[5-(4-fluorophenyl)-2,3-dimethylimidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1-[6-(4-fluorophenyl)pyrimidin-4-yl]ethanone?

The IUPAC name of 2-[6-[5-(4-fluorophenyl)-2,3-dimethylimidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1-[6-(4-fluorophenyl)pyrimidin-4-yl]ethanone (CID 147438857) is 2-[6-[5-(4-fluorophenyl)-2,3-dimethylimidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1-[6-(4-fluorophenyl)pyrimidin-4-yl]ethanone.

What is the SMILES notation for 2-[6-[5-(4-fluorophenyl)-2,3-dimethylimidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1-[6-(4-fluorophenyl)pyrimidin-4-yl]ethanone?

The canonical SMILES for 2-[6-[5-(4-fluorophenyl)-2,3-dimethylimidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1-[6-(4-fluorophenyl)pyrimidin-4-yl]ethanone is Cc1nc(-c2ccc(F)cc2)c(-c2ccc3nc(CC(=O)c4cc(-c5ccc(F)cc5)ncn4)cn3n2)n1C.

What is the InChIKey of 2-[6-[5-(4-fluorophenyl)-2,3-dimethylimidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1-[6-(4-fluorophenyl)pyrimidin-4-yl]ethanone?

The InChIKey is DVUWMLQKVMELRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H21F2N7O/c1-17-34-28(19-5-9-21(31)10-6-19)29(37(17)2)23-11-12-27-35-22(15-38(27)36-23)13-26(39)25-14-24(32-16-33-25)18-3-7-20(30)8-4-18/h3-12,14-16H,13H2,1-2H3.

What are the key properties of 2-[6-[5-(4-fluorophenyl)-2,3-dimethylimidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1-[6-(4-fluorophenyl)pyrimidin-4-yl]ethanone?

2-[6-[5-(4-fluorophenyl)-2,3-dimethylimidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1-[6-(4-fluorophenyl)pyrimidin-4-yl]ethanone has a molecular weight of 521.53 g/mol, XLogP of 5.27, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[6-[5-(4-fluorophenyl)-2,3-dimethylimidazol-4-yl]imidazo[1,2-b]pyridazin-2-yl]-1-[6-(4-fluorophenyl)pyrimidin-4-yl]ethanone is sourced from PubChem (CID 147438857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).