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

C25H26N4O3S — CID 57151988

IUPAC2-[4-[[2-(2,2-dimethylpropyl)-4-methylsulfanyl-7-oxo-6H-imidazo[4,5-d]pyridazin-1-yl]methyl]phenyl]benzoic acid
SMILESCSc1n[nH]c(=O)c2c1nc(CC(C)(C)C)n2Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C25H26N4O3S/c1-25(2,3)13-19-26-20-21(22(30)27-28-23(20)33-4)29(19)14-15-9-11-16(12-10-15)17-7-5-6-8-18(17)24(31)32/h5-12H,13-14H2,1-4H3,(H,27,30)(H,31,32)
InChIKeyLDRCZVAUPUUGRX-UHFFFAOYSA-N
MW462.58 g/mol
LogP4.84
Rot. Bonds6

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

2-[4-[[2-(2,2-dimethylpropyl)-4-methylsulfanyl-7-oxo-6H-imidazo[4,5-d]pyridazin-1-yl]methyl]phenyl]benzoic acid (PubChem CID 57151988) has the molecular formula C25H26N4O3S and a molecular weight of 462.58 g/mol. Its IUPAC name is 2-[4-[[2-(2,2-dimethylpropyl)-4-methylsulfanyl-7-oxo-6H-imidazo[4,5-d]pyridazin-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[2-(2,2-dimethylpropyl)-4-methylsulfanyl-7-oxo-6H-imidazo[4,5-d]pyridazin-1-yl]methyl]phenyl]benzoic acid
PubChem CID57151988
Molecular FormulaC25H26N4O3S
Molecular Weight462.58 g/mol
Exact Mass462.17
IUPAC Name2-[4-[[2-(2,2-dimethylpropyl)-4-methylsulfanyl-7-oxo-6H-imidazo[4,5-d]pyridazin-1-yl]methyl]phenyl]benzoic acid
SMILESCSc1n[nH]c(=O)c2c1nc(CC(C)(C)C)n2Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C25H26N4O3S/c1-25(2,3)13-19-26-20-21(22(30)27-28-23(20)33-4)29(19)14-15-9-11-16(12-10-15)17-7-5-6-8-18(17)24(31)32/h5-12H,13-14H2,1-4H3,(H,27,30)(H,31,32)
InChIKeyLDRCZVAUPUUGRX-UHFFFAOYSA-N
XLogP4.84
TPSA100.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.58
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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-[(2,4-dimethyl-7-oxo-6H-imidazo[4,5-d]pyridazin-1-yl)methyl]phenyl]benzoic acid
CID 54144141
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
2-[4-[(4-bromo-2-methyl-7-oxo-6H-imidazo[4,5-d]pyridazin-1-yl)methyl]phenyl]benzoic acid
CID 54464342
2-[4-[(4-formyl-7-oxo-2-propan-2-yl-6H-imidazo[4,5-d]pyridazin-1-yl)methyl]phenyl]benzoic acid
CID 54397002
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-cyclohexyl-7-oxo-2-propan-2-yl-6H-imidazo[4,5-d]pyridazin-1-yl)methyl]phenyl]benzoic acid
CID 67946931
2-[4-[[2-cyclohexyl-4-[2-(dimethylamino)ethylamino]-7-oxo-6H-imidazo[4,5-d]pyridazin-1-yl]methyl]phenyl]benzoic acid
CID 67947213
7-(2,2-dimethylpropanoyloxymethyl)-2-ethyl-3-[[4-(2-oxalophenyl)phenyl]methyl]benzimidazole-4-carboxylic acid
CID 67626401
2-[4-[(4,7-diamino-2-butylimidazo[4,5-d]pyridazin-3-yl)methyl]phenyl]benzoic acid
CID 54517027
2-[4-[[2-cyclohexyl-7-oxo-4-(2-oxocyclohexyl)-6H-imidazo[4,5-d]pyridazin-1-yl]methyl]phenyl]benzoic acid
CID 67947234
2-[4-[[2-(propylsulfanylmethyl)benzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 15069266

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-(2,2-dimethylpropyl)-4-methylsulfanyl-7-oxo-6H-imidazo[4,5-d]pyridazin-1-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[2-(2,2-dimethylpropyl)-4-methylsulfanyl-7-oxo-6H-imidazo[4,5-d]pyridazin-1-yl]methyl]phenyl]benzoic acid (CID 57151988) is 2-[4-[[2-(2,2-dimethylpropyl)-4-methylsulfanyl-7-oxo-6H-imidazo[4,5-d]pyridazin-1-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[2-(2,2-dimethylpropyl)-4-methylsulfanyl-7-oxo-6H-imidazo[4,5-d]pyridazin-1-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[2-(2,2-dimethylpropyl)-4-methylsulfanyl-7-oxo-6H-imidazo[4,5-d]pyridazin-1-yl]methyl]phenyl]benzoic acid is CSc1n[nH]c(=O)c2c1nc(CC(C)(C)C)n2Cc1ccc(-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[4-[[2-(2,2-dimethylpropyl)-4-methylsulfanyl-7-oxo-6H-imidazo[4,5-d]pyridazin-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is LDRCZVAUPUUGRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4O3S/c1-25(2,3)13-19-26-20-21(22(30)27-28-23(20)33-4)29(19)14-15-9-11-16(12-10-15)17-7-5-6-8-18(17)24(31)32/h5-12H,13-14H2,1-4H3,(H,27,30)(H,31,32).
What are the key properties of 2-[4-[[2-(2,2-dimethylpropyl)-4-methylsulfanyl-7-oxo-6H-imidazo[4,5-d]pyridazin-1-yl]methyl]phenyl]benzoic acid?
2-[4-[[2-(2,2-dimethylpropyl)-4-methylsulfanyl-7-oxo-6H-imidazo[4,5-d]pyridazin-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 462.58 g/mol, XLogP of 4.84, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-(2,2-dimethylpropyl)-4-methylsulfanyl-7-oxo-6H-imidazo[4,5-d]pyridazin-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 57151988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).