8-tert-butyl-6-(4-fluoro-3-methylphenyl)imidazo[1,2-b]pyridazine-2-carbaldehyde;pyrimidin-2-yl-(3,3,4-trimethylpiperazin-1-yl)methanone

C30H36FN7O2 — CID 144817471

About 8-tert-butyl-6-(4-fluoro-3-methylphenyl)imidazo[1,2-b]pyridazine-2-carbaldehyde;pyrimidin-2-yl-(3,3,4-trimethylpiperazin-1-yl)methanone

8-tert-butyl-6-(4-fluoro-3-methylphenyl)imidazo[1,2-b]pyridazine-2-carbaldehyde;pyrimidin-2-yl-(3,3,4-trimethylpiperazin-1-yl)methanone (PubChem CID 144817471) has the molecular formula C30H36FN7O2 and a molecular weight of 545.66 g/mol. Its IUPAC name is 8-tert-butyl-6-(4-fluoro-3-methylphenyl)imidazo[1,2-b]pyridazine-2-carbaldehyde;pyrimidin-2-yl-(3,3,4-trimethylpiperazin-1-yl)methanone.

Molecular Properties

• Compound Name: 8-tert-butyl-6-(4-fluoro-3-methylphenyl)imidazo[1,2-b]pyridazine-2-carbaldehyde;pyrimidin-2-yl-(3,3,4-trimethylpiperazin-1-yl)methanone
• PubChem CID: 144817471
• Molecular Formula: C30H36FN7O2
• Molecular Weight: 545.66 g/mol
• Exact Mass: 545.29
• IUPAC Name: 8-tert-butyl-6-(4-fluoro-3-methylphenyl)imidazo[1,2-b]pyridazine-2-carbaldehyde;pyrimidin-2-yl-(3,3,4-trimethylpiperazin-1-yl)methanone
• SMILES: CN1CCN(C(=O)c2ncccn2)CC1(C)C.Cc1cc(-c2cc(C(C)(C)C)c3nc(C=O)cn3n2)ccc1F
• InChI: InChI=1S/C18H18FN3O.C12H18N4O/c1-11-7-12(5-6-15(11)19)16-8-14(18(2,3)4)17-20-13(10-23)9-22(17)21-16;1-12(2)9-16(8-7-15(12)3)11(17)10-13-5-4-6-14-10/h5-10H,1-4H3;4-6H,7-9H2,1-3H3
• InChIKey: YDIQGQLHBOVLTG-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 96.59 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.66
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-tert-butyl-6-(4-fluoro-3-methylphenyl)imidazo[1,2-b]pyridazine-2-carbaldehyde;pyrimidin-2-yl-(3,3,4-trimethylpiperazin-1-yl)methanone?

The IUPAC name of 8-tert-butyl-6-(4-fluoro-3-methylphenyl)imidazo[1,2-b]pyridazine-2-carbaldehyde;pyrimidin-2-yl-(3,3,4-trimethylpiperazin-1-yl)methanone (CID 144817471) is 8-tert-butyl-6-(4-fluoro-3-methylphenyl)imidazo[1,2-b]pyridazine-2-carbaldehyde;pyrimidin-2-yl-(3,3,4-trimethylpiperazin-1-yl)methanone.

What is the SMILES notation for 8-tert-butyl-6-(4-fluoro-3-methylphenyl)imidazo[1,2-b]pyridazine-2-carbaldehyde;pyrimidin-2-yl-(3,3,4-trimethylpiperazin-1-yl)methanone?

The canonical SMILES for 8-tert-butyl-6-(4-fluoro-3-methylphenyl)imidazo[1,2-b]pyridazine-2-carbaldehyde;pyrimidin-2-yl-(3,3,4-trimethylpiperazin-1-yl)methanone is CN1CCN(C(=O)c2ncccn2)CC1(C)C.Cc1cc(-c2cc(C(C)(C)C)c3nc(C=O)cn3n2)ccc1F.

What is the InChIKey of 8-tert-butyl-6-(4-fluoro-3-methylphenyl)imidazo[1,2-b]pyridazine-2-carbaldehyde;pyrimidin-2-yl-(3,3,4-trimethylpiperazin-1-yl)methanone?

The InChIKey is YDIQGQLHBOVLTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN3O.C12H18N4O/c1-11-7-12(5-6-15(11)19)16-8-14(18(2,3)4)17-20-13(10-23)9-22(17)21-16;1-12(2)9-16(8-7-15(12)3)11(17)10-13-5-4-6-14-10/h5-10H,1-4H3;4-6H,7-9H2,1-3H3.

What are the key properties of 8-tert-butyl-6-(4-fluoro-3-methylphenyl)imidazo[1,2-b]pyridazine-2-carbaldehyde;pyrimidin-2-yl-(3,3,4-trimethylpiperazin-1-yl)methanone?

8-tert-butyl-6-(4-fluoro-3-methylphenyl)imidazo[1,2-b]pyridazine-2-carbaldehyde;pyrimidin-2-yl-(3,3,4-trimethylpiperazin-1-yl)methanone has a molecular weight of 545.66 g/mol, XLogP of 4.60, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-tert-butyl-6-(4-fluoro-3-methylphenyl)imidazo[1,2-b]pyridazine-2-carbaldehyde;pyrimidin-2-yl-(3,3,4-trimethylpiperazin-1-yl)methanone is sourced from PubChem (CID 144817471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).