4-[[[3-[4-(2-cyclopropylacetyl)-3-methylphenyl]-6-[2-(hydroxymethyl)phenyl]imidazo[1,2-b]pyridazin-8-yl]amino]methyl]-1-methylpyrrolidin-2-one

C31H33N5O3 — CID 162017008

About 4-[[[3-[4-(2-cyclopropylacetyl)-3-methylphenyl]-6-[2-(hydroxymethyl)phenyl]imidazo[1,2-b]pyridazin-8-yl]amino]methyl]-1-methylpyrrolidin-2-one

4-[[[3-[4-(2-cyclopropylacetyl)-3-methylphenyl]-6-[2-(hydroxymethyl)phenyl]imidazo[1,2-b]pyridazin-8-yl]amino]methyl]-1-methylpyrrolidin-2-one (PubChem CID 162017008) has the molecular formula C31H33N5O3 and a molecular weight of 523.64 g/mol. Its IUPAC name is 4-[[[3-[4-(2-cyclopropylacetyl)-3-methylphenyl]-6-[2-(hydroxymethyl)phenyl]imidazo[1,2-b]pyridazin-8-yl]amino]methyl]-1-methylpyrrolidin-2-one.

Molecular Properties

• Compound Name: 4-[[[3-[4-(2-cyclopropylacetyl)-3-methylphenyl]-6-[2-(hydroxymethyl)phenyl]imidazo[1,2-b]pyridazin-8-yl]amino]methyl]-1-methylpyrrolidin-2-one
• PubChem CID: 162017008
• Molecular Formula: C31H33N5O3
• Molecular Weight: 523.64 g/mol
• Exact Mass: 523.26
• IUPAC Name: 4-[[[3-[4-(2-cyclopropylacetyl)-3-methylphenyl]-6-[2-(hydroxymethyl)phenyl]imidazo[1,2-b]pyridazin-8-yl]amino]methyl]-1-methylpyrrolidin-2-one
• SMILES: Cc1cc(-c2cnc3c(NCC4CC(=O)N(C)C4)cc(-c4ccccc4CO)nn23)ccc1C(=O)CC1CC1
• InChI: InChI=1S/C31H33N5O3/c1-19-11-22(9-10-24(19)29(38)12-20-7-8-20)28-16-33-31-27(32-15-21-13-30(39)35(2)17-21)14-26(34-36(28)31)25-6-4-3-5-23(25)18-37/h3-6,9-11,14,16,20-21,32,37H,7-8,12-13,15,17-18H2,1-2H3
• InChIKey: YUFWTLICAGIZSJ-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 99.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	523.64
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[[[3-[4-(2-cyclopropylacetyl)-3-methylphenyl]-6-[2-(hydroxymethyl)phenyl]imidazo[1,2-b]pyridazin-8-yl]amino]methyl]-1-methylpyrrolidin-2-one?

The IUPAC name of 4-[[[3-[4-(2-cyclopropylacetyl)-3-methylphenyl]-6-[2-(hydroxymethyl)phenyl]imidazo[1,2-b]pyridazin-8-yl]amino]methyl]-1-methylpyrrolidin-2-one (CID 162017008) is 4-[[[3-[4-(2-cyclopropylacetyl)-3-methylphenyl]-6-[2-(hydroxymethyl)phenyl]imidazo[1,2-b]pyridazin-8-yl]amino]methyl]-1-methylpyrrolidin-2-one.

What is the SMILES notation for 4-[[[3-[4-(2-cyclopropylacetyl)-3-methylphenyl]-6-[2-(hydroxymethyl)phenyl]imidazo[1,2-b]pyridazin-8-yl]amino]methyl]-1-methylpyrrolidin-2-one?

The canonical SMILES for 4-[[[3-[4-(2-cyclopropylacetyl)-3-methylphenyl]-6-[2-(hydroxymethyl)phenyl]imidazo[1,2-b]pyridazin-8-yl]amino]methyl]-1-methylpyrrolidin-2-one is Cc1cc(-c2cnc3c(NCC4CC(=O)N(C)C4)cc(-c4ccccc4CO)nn23)ccc1C(=O)CC1CC1.

What is the InChIKey of 4-[[[3-[4-(2-cyclopropylacetyl)-3-methylphenyl]-6-[2-(hydroxymethyl)phenyl]imidazo[1,2-b]pyridazin-8-yl]amino]methyl]-1-methylpyrrolidin-2-one?

The InChIKey is YUFWTLICAGIZSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N5O3/c1-19-11-22(9-10-24(19)29(38)12-20-7-8-20)28-16-33-31-27(32-15-21-13-30(39)35(2)17-21)14-26(34-36(28)31)25-6-4-3-5-23(25)18-37/h3-6,9-11,14,16,20-21,32,37H,7-8,12-13,15,17-18H2,1-2H3.

What are the key properties of 4-[[[3-[4-(2-cyclopropylacetyl)-3-methylphenyl]-6-[2-(hydroxymethyl)phenyl]imidazo[1,2-b]pyridazin-8-yl]amino]methyl]-1-methylpyrrolidin-2-one?

4-[[[3-[4-(2-cyclopropylacetyl)-3-methylphenyl]-6-[2-(hydroxymethyl)phenyl]imidazo[1,2-b]pyridazin-8-yl]amino]methyl]-1-methylpyrrolidin-2-one has a molecular weight of 523.64 g/mol, XLogP of 4.74, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[3-[4-(2-cyclopropylacetyl)-3-methylphenyl]-6-[2-(hydroxymethyl)phenyl]imidazo[1,2-b]pyridazin-8-yl]amino]methyl]-1-methylpyrrolidin-2-one is sourced from PubChem (CID 162017008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).