2-[4-[(4,7-diamino-2-butylimidazo[4,5-d]pyridazin-3-yl)methyl]phenyl]benzoic acid

C23H24N6O2 — CID 54517027

IUPAC2-[4-[(4,7-diamino-2-butylimidazo[4,5-d]pyridazin-3-yl)methyl]phenyl]benzoic acid
SMILESCCCCc1nc2c(N)nnc(N)c2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C23H24N6O2/c1-2-3-8-18-26-19-20(22(25)28-27-21(19)24)29(18)13-14-9-11-15(12-10-14)16-6-4-5-7-17(16)23(30)31/h4-7,9-12H,2-3,8,13H2,1H3,(H2,24,27)(H2,25,28)(H,30,31)
InChIKeyYNCQCZCVRWWDAB-UHFFFAOYSA-N
MW416.49 g/mol
LogP3.75
Rot. Bonds7

About 2-[4-[(4,7-diamino-2-butylimidazo[4,5-d]pyridazin-3-yl)methyl]phenyl]benzoic acid

2-[4-[(4,7-diamino-2-butylimidazo[4,5-d]pyridazin-3-yl)methyl]phenyl]benzoic acid (PubChem CID 54517027) has the molecular formula C23H24N6O2 and a molecular weight of 416.49 g/mol. Its IUPAC name is 2-[4-[(4,7-diamino-2-butylimidazo[4,5-d]pyridazin-3-yl)methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[(4,7-diamino-2-butylimidazo[4,5-d]pyridazin-3-yl)methyl]phenyl]benzoic acid
PubChem CID54517027
Molecular FormulaC23H24N6O2
Molecular Weight416.49 g/mol
Exact Mass416.20
IUPAC Name2-[4-[(4,7-diamino-2-butylimidazo[4,5-d]pyridazin-3-yl)methyl]phenyl]benzoic acid
SMILESCCCCc1nc2c(N)nnc(N)c2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C23H24N6O2/c1-2-3-8-18-26-19-20(22(25)28-27-21(19)24)29(18)13-14-9-11-15(12-10-14)16-6-4-5-7-17(16)23(30)31/h4-7,9-12H,2-3,8,13H2,1H3,(H2,24,27)(H2,25,28)(H,30,31)
InChIKeyYNCQCZCVRWWDAB-UHFFFAOYSA-N
XLogP3.75
TPSA132.94 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.49
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[4-[(4,7-diamino-2-butylimidazo[4,5-d]pyridazin-3-yl)methyl]phenyl]benzoic acid with MolForge

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Related Compounds

2-[4-[[2-butyl-5-carbamoyl-4-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]benzoic acid
CID 19963336
2-[4-[(7-butanoyloxy-2-butyl-4-methylbenzimidazol-1-yl)methyl]phenyl]benzoic acid
CID 15069341
2-[4-[(2-butylthieno[2,3-d]imidazol-1-yl)methyl]phenyl]benzoic acid
CID 19370639
2-butyl-4-methyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazo[4,5-c]pyridine-7-carboxylic acid
CID 24886966
3-[[4-[2-[(Z)-C-aminocarbonohydrazonoyl]phenyl]phenyl]methyl]-2-butyl-5-chloroimidazole-4-carboxylic acid
CID 143701483
2-[4-[(2-butylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]benzoic acid
CID 67910451
5-benzylsulfanyl-2-butyl-3-[[4-(2-carboxyphenyl)phenyl]methyl]imidazole-4-carboxylic acid
CID 21479010
2-[4-[[2-butyl-4-chloro-5-(1,2-diamino-1-naphthalen-1-yl-2-oxoethyl)imidazol-1-yl]methyl]phenyl]benzoic acid
CID 66577179
2-[4-[[2-butyl-5-ethoxycarbonyl-4-(2-hydroxypropan-2-yl)imidazol-1-yl]methyl]phenyl]benzoic acid
CID 10552093
2-[4-[(2-butyl-5-sulfamoylbenzimidazol-1-yl)methyl]phenyl]benzoic acid
CID 44570214
2-[4-[[2-butyl-5-cyano-4-(1-hydroxyethyl)imidazol-1-yl]methyl]phenyl]benzoic acid
CID 19036160
2-[4-[[5-(benzylamino)-2-butylimidazo[4,5-b]pyridin-3-yl]methyl]phenyl]benzoic acid
CID 15015216

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4,7-diamino-2-butylimidazo[4,5-d]pyridazin-3-yl)methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[(4,7-diamino-2-butylimidazo[4,5-d]pyridazin-3-yl)methyl]phenyl]benzoic acid (CID 54517027) is 2-[4-[(4,7-diamino-2-butylimidazo[4,5-d]pyridazin-3-yl)methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[(4,7-diamino-2-butylimidazo[4,5-d]pyridazin-3-yl)methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[(4,7-diamino-2-butylimidazo[4,5-d]pyridazin-3-yl)methyl]phenyl]benzoic acid is CCCCc1nc2c(N)nnc(N)c2n1Cc1ccc(-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[4-[(4,7-diamino-2-butylimidazo[4,5-d]pyridazin-3-yl)methyl]phenyl]benzoic acid?
The InChIKey is YNCQCZCVRWWDAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O2/c1-2-3-8-18-26-19-20(22(25)28-27-21(19)24)29(18)13-14-9-11-15(12-10-14)16-6-4-5-7-17(16)23(30)31/h4-7,9-12H,2-3,8,13H2,1H3,(H2,24,27)(H2,25,28)(H,30,31).
What are the key properties of 2-[4-[(4,7-diamino-2-butylimidazo[4,5-d]pyridazin-3-yl)methyl]phenyl]benzoic acid?
2-[4-[(4,7-diamino-2-butylimidazo[4,5-d]pyridazin-3-yl)methyl]phenyl]benzoic acid has a molecular weight of 416.49 g/mol, XLogP of 3.75, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(4,7-diamino-2-butylimidazo[4,5-d]pyridazin-3-yl)methyl]phenyl]benzoic acid is sourced from PubChem (CID 54517027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).