2-[4-[[4,7-bis[2-(dimethylamino)ethylamino]-2-(2,2-dimethylpropyl)imidazo[4,5-d]pyridazin-3-yl]methyl]phenyl]benzoic acid

C32H44N8O2 — CID 67947507

IUPAC2-[4-[[4,7-bis[2-(dimethylamino)ethylamino]-2-(2,2-dimethylpropyl)imidazo[4,5-d]pyridazin-3-yl]methyl]phenyl]benzoic acid
SMILESCN(C)CCNc1nnc(NCCN(C)C)c2c1nc(CC(C)(C)C)n2Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C32H44N8O2/c1-32(2,3)20-26-35-27-28(30(34-17-19-39(6)7)37-36-29(27)33-16-18-38(4)5)40(26)21-22-12-14-23(15-13-22)24-10-8-9-11-25(24)31(41)42/h8-15H,16-21H2,1-7H3,(H,33,36)(H,34,37)(H,41,42)
InChIKeyVTCGRNOSVRORHM-UHFFFAOYSA-N
MW572.76 g/mol
LogP4.78
Rot. Bonds13

About 2-[4-[[4,7-bis[2-(dimethylamino)ethylamino]-2-(2,2-dimethylpropyl)imidazo[4,5-d]pyridazin-3-yl]methyl]phenyl]benzoic acid

2-[4-[[4,7-bis[2-(dimethylamino)ethylamino]-2-(2,2-dimethylpropyl)imidazo[4,5-d]pyridazin-3-yl]methyl]phenyl]benzoic acid (PubChem CID 67947507) has the molecular formula C32H44N8O2 and a molecular weight of 572.76 g/mol. Its IUPAC name is 2-[4-[[4,7-bis[2-(dimethylamino)ethylamino]-2-(2,2-dimethylpropyl)imidazo[4,5-d]pyridazin-3-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[4,7-bis[2-(dimethylamino)ethylamino]-2-(2,2-dimethylpropyl)imidazo[4,5-d]pyridazin-3-yl]methyl]phenyl]benzoic acid
PubChem CID67947507
Molecular FormulaC32H44N8O2
Molecular Weight572.76 g/mol
Exact Mass572.36
IUPAC Name2-[4-[[4,7-bis[2-(dimethylamino)ethylamino]-2-(2,2-dimethylpropyl)imidazo[4,5-d]pyridazin-3-yl]methyl]phenyl]benzoic acid
SMILESCN(C)CCNc1nnc(NCCN(C)C)c2c1nc(CC(C)(C)C)n2Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C32H44N8O2/c1-32(2,3)20-26-35-27-28(30(34-17-19-39(6)7)37-36-29(27)33-16-18-38(4)5)40(26)21-22-12-14-23(15-13-22)24-10-8-9-11-25(24)31(41)42/h8-15H,16-21H2,1-7H3,(H,33,36)(H,34,37)(H,41,42)
InChIKeyVTCGRNOSVRORHM-UHFFFAOYSA-N
XLogP4.78
TPSA111.44 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.76
LogP ≤ 54.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

2-[4-[[4,7-dibromo-2-(2,2-dimethylpropyl)imidazo[4,5-d]pyridazin-3-yl]methyl]phenyl]benzoic acid
CID 88528280
2-[4-[[2-cyclohexyl-4-[2-(dimethylamino)ethylamino]-7-oxo-6H-imidazo[4,5-d]pyridazin-1-yl]methyl]phenyl]benzoic acid
CID 67947213
2-[4-[[2-(2,2-dimethylpropyl)-4-methylsulfanyl-7-oxo-6H-imidazo[4,5-d]pyridazin-1-yl]methyl]phenyl]benzoic acid
CID 57151988
2-[4-[[2-(2,2-dimethylpropyl)-4,7-bis(sulfanylidene)imidazo[4,5-d]pyridazin-3-yl]methyl]phenyl]benzoic acid
CID 88528300
2-[4-[(4,7-diamino-2-butylimidazo[4,5-d]pyridazin-3-yl)methyl]phenyl]benzoic acid
CID 54517027
2-[4-[(2,4-dimethyl-7-oxo-6H-imidazo[4,5-d]pyridazin-1-yl)methyl]phenyl]benzoic acid
CID 54144141
2-[4-[(4-bromo-2-methyl-7-oxo-6H-imidazo[4,5-d]pyridazin-1-yl)methyl]phenyl]benzoic acid
CID 54464342
2-[4-[(7-butanoyloxy-2-butyl-4-methylbenzimidazol-1-yl)methyl]phenyl]benzoic acid
CID 15069341
2-[4-[(2-but-2-ynyl-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]phenyl]benzoic acid
CID 154422376
2-[4-[(6-carbonochloridoyl-4-methyl-2-propylbenzimidazol-1-yl)methyl]phenyl]benzoic acid
CID 19964443
2-[4-[[2-(3-hydroxypropyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 15069285
1-[[4-(2-carboxyphenyl)phenyl]methyl]-2,3-dimethylindole-5-carboxylic acid
CID 155557717

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4,7-bis[2-(dimethylamino)ethylamino]-2-(2,2-dimethylpropyl)imidazo[4,5-d]pyridazin-3-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[4,7-bis[2-(dimethylamino)ethylamino]-2-(2,2-dimethylpropyl)imidazo[4,5-d]pyridazin-3-yl]methyl]phenyl]benzoic acid (CID 67947507) is 2-[4-[[4,7-bis[2-(dimethylamino)ethylamino]-2-(2,2-dimethylpropyl)imidazo[4,5-d]pyridazin-3-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[4,7-bis[2-(dimethylamino)ethylamino]-2-(2,2-dimethylpropyl)imidazo[4,5-d]pyridazin-3-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[4,7-bis[2-(dimethylamino)ethylamino]-2-(2,2-dimethylpropyl)imidazo[4,5-d]pyridazin-3-yl]methyl]phenyl]benzoic acid is CN(C)CCNc1nnc(NCCN(C)C)c2c1nc(CC(C)(C)C)n2Cc1ccc(-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[4-[[4,7-bis[2-(dimethylamino)ethylamino]-2-(2,2-dimethylpropyl)imidazo[4,5-d]pyridazin-3-yl]methyl]phenyl]benzoic acid?
The InChIKey is VTCGRNOSVRORHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44N8O2/c1-32(2,3)20-26-35-27-28(30(34-17-19-39(6)7)37-36-29(27)33-16-18-38(4)5)40(26)21-22-12-14-23(15-13-22)24-10-8-9-11-25(24)31(41)42/h8-15H,16-21H2,1-7H3,(H,33,36)(H,34,37)(H,41,42).
What are the key properties of 2-[4-[[4,7-bis[2-(dimethylamino)ethylamino]-2-(2,2-dimethylpropyl)imidazo[4,5-d]pyridazin-3-yl]methyl]phenyl]benzoic acid?
2-[4-[[4,7-bis[2-(dimethylamino)ethylamino]-2-(2,2-dimethylpropyl)imidazo[4,5-d]pyridazin-3-yl]methyl]phenyl]benzoic acid has a molecular weight of 572.76 g/mol, XLogP of 4.78, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4,7-bis[2-(dimethylamino)ethylamino]-2-(2,2-dimethylpropyl)imidazo[4,5-d]pyridazin-3-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 67947507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).