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

C13H11N5O2 — CID 875579

IUPAC3-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzoic acid
SMILESCn1ncc2c(Nc3cccc(C(=O)O)c3)ncnc21
InChIInChI=1S/C13H11N5O2/c1-18-12-10(6-16-18)11(14-7-15-12)17-9-4-2-3-8(5-9)13(19)20/h2-7H,1H3,(H,19,20)(H,14,15,17)
InChIKeyOCHDRKQTIRJRGE-UHFFFAOYSA-N
MW269.26 g/mol
LogP1.81
Rot. Bonds3

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

3-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzoic acid (PubChem CID 875579) has the molecular formula C13H11N5O2 and a molecular weight of 269.26 g/mol. Its IUPAC name is 3-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzoic acid.

Molecular Properties

Compound Name3-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzoic acid
PubChem CID875579
Molecular FormulaC13H11N5O2
Molecular Weight269.26 g/mol
Exact Mass269.09
IUPAC Name3-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzoic acid
SMILESCn1ncc2c(Nc3cccc(C(=O)O)c3)ncnc21
InChIInChI=1S/C13H11N5O2/c1-18-12-10(6-16-18)11(14-7-15-12)17-9-4-2-3-8(5-9)13(19)20/h2-7H,1H3,(H,19,20)(H,14,15,17)
InChIKeyOCHDRKQTIRJRGE-UHFFFAOYSA-N
XLogP1.81
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

6-cyclopropyl-1-(propan-2-yl)-1H-pyrazolo[3,4-b]pyridine-4-carboxylic acid
CID 2525992
3-({7-cyclohexyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl}amino)benzoic acid
CID 23646627
N,4-dimethyl-3-({1-phenyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl}amino)benzamide
CID 23400214
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-[[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
7-(4-Fluorophenyl)pyrazolo(1,5-a)pyrimidine-2-carboxylic acid
CID 4775471
7-(1-Ethyl-5-methyl-1H-pyrazol-4-yl)pyrazolo[1,5-a]pyrimidine-2-carboxylic acid
CID 4776201
2-((2-((1H-Indazol-6-yl)amino)pyrimidin-4-yl)amino)benzoic acid
CID 23647264

Frequently Asked Questions

What is the IUPAC name of 3-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzoic acid?
The IUPAC name of 3-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzoic acid (CID 875579) is 3-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzoic acid.
What is the SMILES notation for 3-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzoic acid?
The canonical SMILES for 3-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzoic acid is Cn1ncc2c(Nc3cccc(C(=O)O)c3)ncnc21.
What is the InChIKey of 3-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzoic acid?
The InChIKey is OCHDRKQTIRJRGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N5O2/c1-18-12-10(6-16-18)11(14-7-15-12)17-9-4-2-3-8(5-9)13(19)20/h2-7H,1H3,(H,19,20)(H,14,15,17).
What are the key properties of 3-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzoic acid?
3-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzoic acid has a molecular weight of 269.26 g/mol, XLogP of 1.81, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzoic acid is sourced from PubChem (CID 875579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).