4-[(E)-[[1-(1H-benzimidazol-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]hydrazinylidene]methyl]benzoic acid

C20H14N8O2 — CID 10092260

IUPAC4-[(E)-[[1-(1H-benzimidazol-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]hydrazinylidene]methyl]benzoic acid
SMILESO=C(O)c1ccc(/C=N/Nc2ncnc3c2cnn3-c2cccc3[nH]cnc23)cc1
InChIInChI=1S/C20H14N8O2/c29-20(30)13-6-4-12(5-7-13)8-25-27-18-14-9-26-28(19(14)24-11-23-18)16-3-1-2-15-17(16)22-10-21-15/h1-11H,(H,21,22)(H,29,30)(H,23,24,27)/b25-8+
InChIKeyAKYXUYKRNRLTAG-ZNLRHDTNSA-N
MW398.39 g/mol
LogP2.84
Rot. Bonds5

About 4-[(E)-[[1-(1H-benzimidazol-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]hydrazinylidene]methyl]benzoic acid

4-[(E)-[[1-(1H-benzimidazol-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]hydrazinylidene]methyl]benzoic acid (PubChem CID 10092260) has the molecular formula C20H14N8O2 and a molecular weight of 398.39 g/mol. Its IUPAC name is 4-[(E)-[[1-(1H-benzimidazol-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]hydrazinylidene]methyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-[[1-(1H-benzimidazol-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]hydrazinylidene]methyl]benzoic acid
PubChem CID10092260
Molecular FormulaC20H14N8O2
Molecular Weight398.39 g/mol
Exact Mass398.12
IUPAC Name4-[(E)-[[1-(1H-benzimidazol-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]hydrazinylidene]methyl]benzoic acid
SMILESO=C(O)c1ccc(/C=N/Nc2ncnc3c2cnn3-c2cccc3[nH]cnc23)cc1
InChIInChI=1S/C20H14N8O2/c29-20(30)13-6-4-12(5-7-13)8-25-27-18-14-9-26-28(19(14)24-11-23-18)16-3-1-2-15-17(16)22-10-21-15/h1-11H,(H,21,22)(H,29,30)(H,23,24,27)/b25-8+
InChIKeyAKYXUYKRNRLTAG-ZNLRHDTNSA-N
XLogP2.84
TPSA133.97 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.39
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-((2-((1H-Indazol-6-yl)amino)pyrimidin-4-yl)amino)benzoic acid
CID 23647264
4-[1-[3-(1-piperidyl)propyl]-2-[3-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]benzimidazol-5-yl]benzoic acid
CID 71463558
4-{6-[6-(propan-2-ylamino)-1H-indazol-1-yl]pyrazin-2-yl}benzoic acid
CID 132471857
4-[(3-Phenyltriazolo[4,5-d]pyrimidin-5-yl)amino]benzoic acid
CID 44448320
4-[6-(Cyclopropylmethylamino)imidazo[1,2-b]pyridazin-3-yl]benzoic acid
CID 44573514
methyl 3-[[5-(6-methyl-2-pyridinyl)-4-([1,2,4]triazolo[1,5-a]pyridin-6-yl)-1H-imidazol-2-yl]methylamino]benzoate
CID 54767418
US10214537, Example 13
CID 132210105
2-(5-isoquinolin-4-yl-1H-pyrazolo[3,4-b]pyridin-3-yl)-1H-benzoimidazole-4-carboxylic acid
CID 136118033
US8785489, 4-[({[1-methyl-5-(2-pyrimidin-4-yl-1H-indol-5-yl)-1H-pyrazol-3-yl]carbonyl}amino)methyl]benzoic acid
CID 86766582
4-[2-[2-(1H-benzimidazol-2-yl)ethynyl]-8-morpholin-4-ylimidazo[1,2-b]pyridazin-3-yl]benzoic acid
CID 117728626
4-[1-[3-(dimethylamino)propyl]-2-[3-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]benzimidazol-5-yl]benzoic acid
CID 71463556
4-[1-(3-imidazol-1-ylpropyl)-2-[3-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]benzimidazol-5-yl]benzoic acid
CID 71463557

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-[[1-(1H-benzimidazol-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]hydrazinylidene]methyl]benzoic acid?
The IUPAC name of 4-[(E)-[[1-(1H-benzimidazol-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]hydrazinylidene]methyl]benzoic acid (CID 10092260) is 4-[(E)-[[1-(1H-benzimidazol-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]hydrazinylidene]methyl]benzoic acid.
What is the SMILES notation for 4-[(E)-[[1-(1H-benzimidazol-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]hydrazinylidene]methyl]benzoic acid?
The canonical SMILES for 4-[(E)-[[1-(1H-benzimidazol-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]hydrazinylidene]methyl]benzoic acid is O=C(O)c1ccc(/C=N/Nc2ncnc3c2cnn3-c2cccc3[nH]cnc23)cc1.
What is the InChIKey of 4-[(E)-[[1-(1H-benzimidazol-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]hydrazinylidene]methyl]benzoic acid?
The InChIKey is AKYXUYKRNRLTAG-ZNLRHDTNSA-N. The full InChI is InChI=1S/C20H14N8O2/c29-20(30)13-6-4-12(5-7-13)8-25-27-18-14-9-26-28(19(14)24-11-23-18)16-3-1-2-15-17(16)22-10-21-15/h1-11H,(H,21,22)(H,29,30)(H,23,24,27)/b25-8+.
What are the key properties of 4-[(E)-[[1-(1H-benzimidazol-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]hydrazinylidene]methyl]benzoic acid?
4-[(E)-[[1-(1H-benzimidazol-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]hydrazinylidene]methyl]benzoic acid has a molecular weight of 398.39 g/mol, XLogP of 2.84, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-[[1-(1H-benzimidazol-4-yl)pyrazolo[3,4-d]pyrimidin-4-yl]hydrazinylidene]methyl]benzoic acid is sourced from PubChem (CID 10092260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).