2-[4-[[2-cyclohexyl-4-[2-(dimethylamino)ethylamino]-7-oxo-6H-imidazo[4,5-d]pyridazin-1-yl]methyl]phenyl]benzoic acid

C29H34N6O3 — CID 67947213

About 2-[4-[[2-cyclohexyl-4-[2-(dimethylamino)ethylamino]-7-oxo-6H-imidazo[4,5-d]pyridazin-1-yl]methyl]phenyl]benzoic acid

2-[4-[[2-cyclohexyl-4-[2-(dimethylamino)ethylamino]-7-oxo-6H-imidazo[4,5-d]pyridazin-1-yl]methyl]phenyl]benzoic acid (PubChem CID 67947213) has the molecular formula C29H34N6O3 and a molecular weight of 514.63 g/mol. Its IUPAC name is 2-[4-[[2-cyclohexyl-4-[2-(dimethylamino)ethylamino]-7-oxo-6H-imidazo[4,5-d]pyridazin-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[4-[[2-cyclohexyl-4-[2-(dimethylamino)ethylamino]-7-oxo-6H-imidazo[4,5-d]pyridazin-1-yl]methyl]phenyl]benzoic acid
• PubChem CID: 67947213
• Molecular Formula: C29H34N6O3
• Molecular Weight: 514.63 g/mol
• Exact Mass: 514.27
• IUPAC Name: 2-[4-[[2-cyclohexyl-4-[2-(dimethylamino)ethylamino]-7-oxo-6H-imidazo[4,5-d]pyridazin-1-yl]methyl]phenyl]benzoic acid
• SMILES: CN(C)CCNc1n[nH]c(=O)c2c1nc(C1CCCCC1)n2Cc1ccc(-c2ccccc2C(=O)O)cc1
• InChI: InChI=1S/C29H34N6O3/c1-34(2)17-16-30-26-24-25(28(36)33-32-26)35(27(31-24)21-8-4-3-5-9-21)18-19-12-14-20(15-13-19)22-10-6-7-11-23(22)29(37)38/h6-7,10-15,21H,3-5,8-9,16-18H2,1-2H3,(H,30,32)(H,33,36)(H,37,38)
• InChIKey: IHSPHFKYXLAMBN-UHFFFAOYSA-N
• XLogP: 4.55
• TPSA: 116.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.63
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-cyclohexyl-4-[2-(dimethylamino)ethylamino]-7-oxo-6H-imidazo[4,5-d]pyridazin-1-yl]methyl]phenyl]benzoic acid?

The IUPAC name of 2-[4-[[2-cyclohexyl-4-[2-(dimethylamino)ethylamino]-7-oxo-6H-imidazo[4,5-d]pyridazin-1-yl]methyl]phenyl]benzoic acid (CID 67947213) is 2-[4-[[2-cyclohexyl-4-[2-(dimethylamino)ethylamino]-7-oxo-6H-imidazo[4,5-d]pyridazin-1-yl]methyl]phenyl]benzoic acid.

What is the SMILES notation for 2-[4-[[2-cyclohexyl-4-[2-(dimethylamino)ethylamino]-7-oxo-6H-imidazo[4,5-d]pyridazin-1-yl]methyl]phenyl]benzoic acid?

The canonical SMILES for 2-[4-[[2-cyclohexyl-4-[2-(dimethylamino)ethylamino]-7-oxo-6H-imidazo[4,5-d]pyridazin-1-yl]methyl]phenyl]benzoic acid is CN(C)CCNc1n[nH]c(=O)c2c1nc(C1CCCCC1)n2Cc1ccc(-c2ccccc2C(=O)O)cc1.

What is the InChIKey of 2-[4-[[2-cyclohexyl-4-[2-(dimethylamino)ethylamino]-7-oxo-6H-imidazo[4,5-d]pyridazin-1-yl]methyl]phenyl]benzoic acid?

The InChIKey is IHSPHFKYXLAMBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N6O3/c1-34(2)17-16-30-26-24-25(28(36)33-32-26)35(27(31-24)21-8-4-3-5-9-21)18-19-12-14-20(15-13-19)22-10-6-7-11-23(22)29(37)38/h6-7,10-15,21H,3-5,8-9,16-18H2,1-2H3,(H,30,32)(H,33,36)(H,37,38).

What are the key properties of 2-[4-[[2-cyclohexyl-4-[2-(dimethylamino)ethylamino]-7-oxo-6H-imidazo[4,5-d]pyridazin-1-yl]methyl]phenyl]benzoic acid?

2-[4-[[2-cyclohexyl-4-[2-(dimethylamino)ethylamino]-7-oxo-6H-imidazo[4,5-d]pyridazin-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 514.63 g/mol, XLogP of 4.55, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[2-cyclohexyl-4-[2-(dimethylamino)ethylamino]-7-oxo-6H-imidazo[4,5-d]pyridazin-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 67947213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).