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

C18H13N5O2 — CID 845967

IUPAC3-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzoic acid
SMILESO=C(O)c1cccc(Nc2ncnc3c2cnn3-c2ccccc2)c1
InChIInChI=1S/C18H13N5O2/c24-18(25)12-5-4-6-13(9-12)22-16-15-10-21-23(17(15)20-11-19-16)14-7-2-1-3-8-14/h1-11H,(H,24,25)(H,19,20,22)
InChIKeyCKKKEZLMHXWCAM-UHFFFAOYSA-N
MW331.34 g/mol
LogP3.26
Rot. Bonds4

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

3-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzoic acid (PubChem CID 845967) has the molecular formula C18H13N5O2 and a molecular weight of 331.34 g/mol. Its IUPAC name is 3-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzoic acid.

Molecular Properties

Compound Name3-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzoic acid
PubChem CID845967
Molecular FormulaC18H13N5O2
Molecular Weight331.34 g/mol
Exact Mass331.11
IUPAC Name3-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzoic acid
SMILESO=C(O)c1cccc(Nc2ncnc3c2cnn3-c2ccccc2)c1
InChIInChI=1S/C18H13N5O2/c24-18(25)12-5-4-6-13(9-12)22-16-15-10-21-23(17(15)20-11-19-16)14-7-2-1-3-8-14/h1-11H,(H,24,25)(H,19,20,22)
InChIKeyCKKKEZLMHXWCAM-UHFFFAOYSA-N
XLogP3.26
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.34
LogP ≤ 53.26
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
2-[[2-(3-Carboxyanilino)pyrimidin-4-yl]amino]benzoic acid
CID 4663984
2-((2-((1H-Indazol-6-yl)amino)pyrimidin-4-yl)amino)benzoic acid
CID 23647264
2-{[2-(1H-indazol-5-ylamino)pyrimidin-4-yl]amino}benzoic acid
CID 23647265

Frequently Asked Questions

What is the IUPAC name of 3-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzoic acid?
The IUPAC name of 3-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzoic acid (CID 845967) is 3-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzoic acid.
What is the SMILES notation for 3-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzoic acid?
The canonical SMILES for 3-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzoic acid is O=C(O)c1cccc(Nc2ncnc3c2cnn3-c2ccccc2)c1.
What is the InChIKey of 3-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzoic acid?
The InChIKey is CKKKEZLMHXWCAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13N5O2/c24-18(25)12-5-4-6-13(9-12)22-16-15-10-21-23(17(15)20-11-19-16)14-7-2-1-3-8-14/h1-11H,(H,24,25)(H,19,20,22).
What are the key properties of 3-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzoic acid?
3-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzoic acid has a molecular weight of 331.34 g/mol, XLogP of 3.26, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzoic acid is sourced from PubChem (CID 845967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).