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

C19H15N5O2 — CID 905007

IUPAC3-[(1-benzylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzoic acid
SMILESO=C(O)c1cccc(Nc2ncnc3c2cnn3Cc2ccccc2)c1
InChIInChI=1S/C19H15N5O2/c25-19(26)14-7-4-8-15(9-14)23-17-16-10-22-24(18(16)21-12-20-17)11-13-5-2-1-3-6-13/h1-10,12H,11H2,(H,25,26)(H,20,21,23)
InChIKeyOWBZZYXFZFZKCF-UHFFFAOYSA-N
MW345.36 g/mol
LogP3.32
Rot. Bonds5

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

3-[(1-benzylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzoic acid (PubChem CID 905007) has the molecular formula C19H15N5O2 and a molecular weight of 345.36 g/mol. Its IUPAC name is 3-[(1-benzylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzoic acid.

Molecular Properties

Compound Name3-[(1-benzylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzoic acid
PubChem CID905007
Molecular FormulaC19H15N5O2
Molecular Weight345.36 g/mol
Exact Mass345.12
IUPAC Name3-[(1-benzylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzoic acid
SMILESO=C(O)c1cccc(Nc2ncnc3c2cnn3Cc2ccccc2)c1
InChIInChI=1S/C19H15N5O2/c25-19(26)14-7-4-8-15(9-14)23-17-16-10-22-24(18(16)21-12-20-17)11-13-5-2-1-3-6-13/h1-10,12H,11H2,(H,25,26)(H,20,21,23)
InChIKeyOWBZZYXFZFZKCF-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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Frequently Asked Questions

What is the IUPAC name of 3-[(1-benzylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzoic acid?
The IUPAC name of 3-[(1-benzylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzoic acid (CID 905007) is 3-[(1-benzylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzoic acid.
What is the SMILES notation for 3-[(1-benzylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzoic acid?
The canonical SMILES for 3-[(1-benzylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzoic acid is O=C(O)c1cccc(Nc2ncnc3c2cnn3Cc2ccccc2)c1.
What is the InChIKey of 3-[(1-benzylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzoic acid?
The InChIKey is OWBZZYXFZFZKCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N5O2/c25-19(26)14-7-4-8-15(9-14)23-17-16-10-22-24(18(16)21-12-20-17)11-13-5-2-1-3-6-13/h1-10,12H,11H2,(H,25,26)(H,20,21,23).
What are the key properties of 3-[(1-benzylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzoic acid?
3-[(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 3-[(1-benzylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzoic acid is sourced from PubChem (CID 905007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).