1-(6-tert-butylpyrimidin-4-yl)-2-[6-[2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]imidazo[1,2-b]pyridazin-2-yl]ethanone

C29H24FN7O — CID 159220367

About 1-(6-tert-butylpyrimidin-4-yl)-2-[6-[2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]imidazo[1,2-b]pyridazin-2-yl]ethanone

1-(6-tert-butylpyrimidin-4-yl)-2-[6-[2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]imidazo[1,2-b]pyridazin-2-yl]ethanone (PubChem CID 159220367) has the molecular formula C29H24FN7O and a molecular weight of 505.56 g/mol. Its IUPAC name is 1-(6-tert-butylpyrimidin-4-yl)-2-[6-[2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]imidazo[1,2-b]pyridazin-2-yl]ethanone.

Molecular Properties

• Compound Name: 1-(6-tert-butylpyrimidin-4-yl)-2-[6-[2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]imidazo[1,2-b]pyridazin-2-yl]ethanone
• PubChem CID: 159220367
• Molecular Formula: C29H24FN7O
• Molecular Weight: 505.56 g/mol
• Exact Mass: 505.20
• IUPAC Name: 1-(6-tert-butylpyrimidin-4-yl)-2-[6-[2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]imidazo[1,2-b]pyridazin-2-yl]ethanone
• SMILES: CC(C)(C)c1cc(C(=O)Cc2cn3nc(-c4c(-c5ccc(F)cc5)nc5ccccn45)ccc3n2)ncn1
• InChI: InChI=1S/C29H24FN7O/c1-29(2,3)24-15-22(31-17-32-24)23(38)14-20-16-37-26(33-20)12-11-21(35-37)28-27(18-7-9-19(30)10-8-18)34-25-6-4-5-13-36(25)28/h4-13,15-17H,14H2,1-3H3
• InChIKey: KRPJOAKRHKLBPO-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 90.34 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.56
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-(6-tert-butylpyrimidin-4-yl)-2-[6-[2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]imidazo[1,2-b]pyridazin-2-yl]ethanone?

The IUPAC name of 1-(6-tert-butylpyrimidin-4-yl)-2-[6-[2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]imidazo[1,2-b]pyridazin-2-yl]ethanone (CID 159220367) is 1-(6-tert-butylpyrimidin-4-yl)-2-[6-[2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]imidazo[1,2-b]pyridazin-2-yl]ethanone.

What is the SMILES notation for 1-(6-tert-butylpyrimidin-4-yl)-2-[6-[2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]imidazo[1,2-b]pyridazin-2-yl]ethanone?

The canonical SMILES for 1-(6-tert-butylpyrimidin-4-yl)-2-[6-[2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]imidazo[1,2-b]pyridazin-2-yl]ethanone is CC(C)(C)c1cc(C(=O)Cc2cn3nc(-c4c(-c5ccc(F)cc5)nc5ccccn45)ccc3n2)ncn1.

What is the InChIKey of 1-(6-tert-butylpyrimidin-4-yl)-2-[6-[2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]imidazo[1,2-b]pyridazin-2-yl]ethanone?

The InChIKey is KRPJOAKRHKLBPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24FN7O/c1-29(2,3)24-15-22(31-17-32-24)23(38)14-20-16-37-26(33-20)12-11-21(35-37)28-27(18-7-9-19(30)10-8-18)34-25-6-4-5-13-36(25)28/h4-13,15-17H,14H2,1-3H3.

What are the key properties of 1-(6-tert-butylpyrimidin-4-yl)-2-[6-[2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]imidazo[1,2-b]pyridazin-2-yl]ethanone?

1-(6-tert-butylpyrimidin-4-yl)-2-[6-[2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]imidazo[1,2-b]pyridazin-2-yl]ethanone has a molecular weight of 505.56 g/mol, XLogP of 5.36, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(6-tert-butylpyrimidin-4-yl)-2-[6-[2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]imidazo[1,2-b]pyridazin-2-yl]ethanone is sourced from PubChem (CID 159220367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).