1-[4-[8-(cyclobutylmethylamino)-6-[2-(hydroxymethyl)phenyl]imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]-2-cyclopropylethanone

C30H32N4O2 — CID 159916034

About 1-[4-[8-(cyclobutylmethylamino)-6-[2-(hydroxymethyl)phenyl]imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]-2-cyclopropylethanone

1-[4-[8-(cyclobutylmethylamino)-6-[2-(hydroxymethyl)phenyl]imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]-2-cyclopropylethanone (PubChem CID 159916034) has the molecular formula C30H32N4O2 and a molecular weight of 480.61 g/mol. Its IUPAC name is 1-[4-[8-(cyclobutylmethylamino)-6-[2-(hydroxymethyl)phenyl]imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]-2-cyclopropylethanone.

Molecular Properties

• Compound Name: 1-[4-[8-(cyclobutylmethylamino)-6-[2-(hydroxymethyl)phenyl]imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]-2-cyclopropylethanone
• PubChem CID: 159916034
• Molecular Formula: C30H32N4O2
• Molecular Weight: 480.61 g/mol
• Exact Mass: 480.25
• IUPAC Name: 1-[4-[8-(cyclobutylmethylamino)-6-[2-(hydroxymethyl)phenyl]imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]-2-cyclopropylethanone
• SMILES: Cc1cc(-c2cnc3c(NCC4CCC4)cc(-c4ccccc4CO)nn23)ccc1C(=O)CC1CC1
• InChI: InChI=1S/C30H32N4O2/c1-19-13-22(11-12-24(19)29(36)14-20-9-10-20)28-17-32-30-27(31-16-21-5-4-6-21)15-26(33-34(28)30)25-8-3-2-7-23(25)18-35/h2-3,7-8,11-13,15,17,20-21,31,35H,4-6,9-10,14,16,18H2,1H3
• InChIKey: NXUGVSLMMGYKOK-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 79.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.61
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-[4-[8-(cyclobutylmethylamino)-6-[2-(hydroxymethyl)phenyl]imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]-2-cyclopropylethanone?

The IUPAC name of 1-[4-[8-(cyclobutylmethylamino)-6-[2-(hydroxymethyl)phenyl]imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]-2-cyclopropylethanone (CID 159916034) is 1-[4-[8-(cyclobutylmethylamino)-6-[2-(hydroxymethyl)phenyl]imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]-2-cyclopropylethanone.

What is the SMILES notation for 1-[4-[8-(cyclobutylmethylamino)-6-[2-(hydroxymethyl)phenyl]imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]-2-cyclopropylethanone?

The canonical SMILES for 1-[4-[8-(cyclobutylmethylamino)-6-[2-(hydroxymethyl)phenyl]imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]-2-cyclopropylethanone is Cc1cc(-c2cnc3c(NCC4CCC4)cc(-c4ccccc4CO)nn23)ccc1C(=O)CC1CC1.

What is the InChIKey of 1-[4-[8-(cyclobutylmethylamino)-6-[2-(hydroxymethyl)phenyl]imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]-2-cyclopropylethanone?

The InChIKey is NXUGVSLMMGYKOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N4O2/c1-19-13-22(11-12-24(19)29(36)14-20-9-10-20)28-17-32-30-27(31-16-21-5-4-6-21)15-26(33-34(28)30)25-8-3-2-7-23(25)18-35/h2-3,7-8,11-13,15,17,20-21,31,35H,4-6,9-10,14,16,18H2,1H3.

What are the key properties of 1-[4-[8-(cyclobutylmethylamino)-6-[2-(hydroxymethyl)phenyl]imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]-2-cyclopropylethanone?

1-[4-[8-(cyclobutylmethylamino)-6-[2-(hydroxymethyl)phenyl]imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]-2-cyclopropylethanone has a molecular weight of 480.61 g/mol, XLogP of 6.06, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[8-(cyclobutylmethylamino)-6-[2-(hydroxymethyl)phenyl]imidazo[1,2-b]pyridazin-3-yl]-2-methylphenyl]-2-cyclopropylethanone is sourced from PubChem (CID 159916034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).