4-[(1-benzylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzoic acid

C19H15N5O2 — CID 845965

IUPAC4-[(1-benzylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzoic acid
SMILESO=C(O)c1ccc(Nc2ncnc3c2cnn3Cc2ccccc2)cc1
InChIInChI=1S/C19H15N5O2/c25-19(26)14-6-8-15(9-7-14)23-17-16-10-22-24(18(16)21-12-20-17)11-13-4-2-1-3-5-13/h1-10,12H,11H2,(H,25,26)(H,20,21,23)
InChIKeyUPDHHXUNXOCMQA-UHFFFAOYSA-N
MW345.36 g/mol
LogP3.32
Rot. Bonds5

About 4-[(1-benzylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzoic acid

4-[(1-benzylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzoic acid (PubChem CID 845965) has the molecular formula C19H15N5O2 and a molecular weight of 345.36 g/mol. Its IUPAC name is 4-[(1-benzylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzoic acid.

Molecular Properties

Compound Name4-[(1-benzylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzoic acid
PubChem CID845965
Molecular FormulaC19H15N5O2
Molecular Weight345.36 g/mol
Exact Mass345.12
IUPAC Name4-[(1-benzylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzoic acid
SMILESO=C(O)c1ccc(Nc2ncnc3c2cnn3Cc2ccccc2)cc1
InChIInChI=1S/C19H15N5O2/c25-19(26)14-6-8-15(9-7-14)23-17-16-10-22-24(18(16)21-12-20-17)11-13-4-2-1-3-5-13/h1-10,12H,11H2,(H,25,26)(H,20,21,23)
InChIKeyUPDHHXUNXOCMQA-UHFFFAOYSA-N
XLogP3.32
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-({7-cyclohexyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl}amino)benzoic acid
CID 23646627
3-(5-Methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-ylamino)-benzoic acid
CID 743045
6-phenyl-1-[(pyridin-4-yl)methyl]-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
CID 7064016
4,4'-(Pyrimidine-2,4-diyldiimino)dibenzoic acid
CID 779302
4-[[8-[1-(2-Methylpropyl)-1H-pyrazol-4-yl][1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoic acid
CID 59198979
4-[[8-(1-Propan-2-ylpyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoic acid
CID 59198994
4-[[8-(1-Cyclopentylpyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoic acid
CID 59199142
4-[[8-(1-Cyclohexylpyrazol-4-yl)-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]benzoic acid
CID 59199165
4-Cyclohexyl-2-methylpyrazolo[3,4-b]indole-7-carboxylic acid
CID 168279014
Ethyl 4-(4-hydroxyanilino)-1,3-diphenylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 11476465
2-({2-[(4-Carboxyphenyl)amino]pyrimidin-4-yl}amino)benzoic acid
CID 698343
2-((2-((1H-Indazol-6-yl)amino)pyrimidin-4-yl)amino)benzoic acid
CID 23647264

Frequently Asked Questions

What is the IUPAC name of 4-[(1-benzylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzoic acid?
The IUPAC name of 4-[(1-benzylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzoic acid (CID 845965) is 4-[(1-benzylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzoic acid.
What is the SMILES notation for 4-[(1-benzylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzoic acid?
The canonical SMILES for 4-[(1-benzylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzoic acid is O=C(O)c1ccc(Nc2ncnc3c2cnn3Cc2ccccc2)cc1.
What is the InChIKey of 4-[(1-benzylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzoic acid?
The InChIKey is UPDHHXUNXOCMQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N5O2/c25-19(26)14-6-8-15(9-7-14)23-17-16-10-22-24(18(16)21-12-20-17)11-13-4-2-1-3-5-13/h1-10,12H,11H2,(H,25,26)(H,20,21,23).
What are the key properties of 4-[(1-benzylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzoic acid?
4-[(1-benzylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzoic acid has a molecular weight of 345.36 g/mol, XLogP of 3.32, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-benzylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzoic acid is sourced from PubChem (CID 845965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).