[4-[8-tert-butyl-6-(3-methylphenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(2-methyl-3H-pyrrol-5-yl)methanone

C30H36N6O2 — CID 160588427

About [4-[8-tert-butyl-6-(3-methylphenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(2-methyl-3H-pyrrol-5-yl)methanone

[4-[8-tert-butyl-6-(3-methylphenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(2-methyl-3H-pyrrol-5-yl)methanone (PubChem CID 160588427) has the molecular formula C30H36N6O2 and a molecular weight of 512.66 g/mol. Its IUPAC name is [4-[8-tert-butyl-6-(3-methylphenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(2-methyl-3H-pyrrol-5-yl)methanone.

Molecular Properties

• Compound Name: [4-[8-tert-butyl-6-(3-methylphenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(2-methyl-3H-pyrrol-5-yl)methanone
• PubChem CID: 160588427
• Molecular Formula: C30H36N6O2
• Molecular Weight: 512.66 g/mol
• Exact Mass: 512.29
• IUPAC Name: [4-[8-tert-butyl-6-(3-methylphenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(2-methyl-3H-pyrrol-5-yl)methanone
• SMILES: CC1=NC(C(=O)N2CCN(C(=O)c3cn4nc(-c5cccc(C)c5)cc(C(C)(C)C)c4n3)C(C)(C)C2)=CC1
• InChI: InChI=1S/C30H36N6O2/c1-19-9-8-10-21(15-19)24-16-22(29(3,4)5)26-32-25(17-36(26)33-24)28(38)35-14-13-34(18-30(35,6)7)27(37)23-12-11-20(2)31-23/h8-10,12,15-17H,11,13-14,18H2,1-7H3
• InChIKey: XYYKZDZYLHHFFI-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 83.17 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.66
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [4-[8-tert-butyl-6-(3-methylphenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(2-methyl-3H-pyrrol-5-yl)methanone?

The IUPAC name of [4-[8-tert-butyl-6-(3-methylphenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(2-methyl-3H-pyrrol-5-yl)methanone (CID 160588427) is [4-[8-tert-butyl-6-(3-methylphenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(2-methyl-3H-pyrrol-5-yl)methanone.

What is the SMILES notation for [4-[8-tert-butyl-6-(3-methylphenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(2-methyl-3H-pyrrol-5-yl)methanone?

The canonical SMILES for [4-[8-tert-butyl-6-(3-methylphenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(2-methyl-3H-pyrrol-5-yl)methanone is CC1=NC(C(=O)N2CCN(C(=O)c3cn4nc(-c5cccc(C)c5)cc(C(C)(C)C)c4n3)C(C)(C)C2)=CC1.

What is the InChIKey of [4-[8-tert-butyl-6-(3-methylphenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(2-methyl-3H-pyrrol-5-yl)methanone?

The InChIKey is XYYKZDZYLHHFFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N6O2/c1-19-9-8-10-21(15-19)24-16-22(29(3,4)5)26-32-25(17-36(26)33-24)28(38)35-14-13-34(18-30(35,6)7)27(37)23-12-11-20(2)31-23/h8-10,12,15-17H,11,13-14,18H2,1-7H3.

What are the key properties of [4-[8-tert-butyl-6-(3-methylphenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(2-methyl-3H-pyrrol-5-yl)methanone?

[4-[8-tert-butyl-6-(3-methylphenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(2-methyl-3H-pyrrol-5-yl)methanone has a molecular weight of 512.66 g/mol, XLogP of 4.81, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[8-tert-butyl-6-(3-methylphenyl)imidazo[1,2-b]pyridazine-2-carbonyl]-3,3-dimethylpiperazin-1-yl]-(2-methyl-3H-pyrrol-5-yl)methanone is sourced from PubChem (CID 160588427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).