3-[(1-pyridin-2-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzoic acid

C17H12N6O2 — CID 84818542

IUPAC3-[(1-pyridin-2-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzoic acid
SMILESO=C(O)c1cccc(Nc2ncnc3c2cnn3-c2ccccn2)c1
InChIInChI=1S/C17H12N6O2/c24-17(25)11-4-3-5-12(8-11)22-15-13-9-21-23(16(13)20-10-19-15)14-6-1-2-7-18-14/h1-10H,(H,24,25)(H,19,20,22)
InChIKeyZVQXSRQULIVICY-UHFFFAOYSA-N
MW332.32 g/mol
LogP2.65
Rot. Bonds4

About 3-[(1-pyridin-2-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzoic acid

3-[(1-pyridin-2-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzoic acid (PubChem CID 84818542) has the molecular formula C17H12N6O2 and a molecular weight of 332.32 g/mol. Its IUPAC name is 3-[(1-pyridin-2-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzoic acid.

Molecular Properties

Compound Name3-[(1-pyridin-2-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzoic acid
PubChem CID84818542
Molecular FormulaC17H12N6O2
Molecular Weight332.32 g/mol
Exact Mass332.10
IUPAC Name3-[(1-pyridin-2-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzoic acid
SMILESO=C(O)c1cccc(Nc2ncnc3c2cnn3-c2ccccn2)c1
InChIInChI=1S/C17H12N6O2/c24-17(25)11-4-3-5-12(8-11)22-15-13-9-21-23(16(13)20-10-19-15)14-6-1-2-7-18-14/h1-10H,(H,24,25)(H,19,20,22)
InChIKeyZVQXSRQULIVICY-UHFFFAOYSA-N
XLogP2.65
TPSA105.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.32
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-[(1-benzylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzoic acid
CID 905007
3-[[1-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]benzoate
CID 5185638
N-[3-[[1-(2,4-dimethylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetamide
CID 171352810
1-pyridin-2-yl-N-(1-pyridin-2-ylethyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 56730155
3-[[1-(2-fluorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]phenol
CID 110435024
4-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzoic acid
CID 693338
1-(1-pyridin-2-ylpyrazolo[5,4-d]pyrimidin-4-yl)pyrrolidine-2-carboxylic acid
CID 84818549
N-[3-(ethoxymethyl)phenyl]-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine
CID 133285439
1-[4-[[1-(3,4-dichlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]phenyl]ethanone
CID 17017551
N-(4-iodophenyl)-1-phenylpyrazolo[3,4-d]pyrimidin-4-amine
CID 1390944
1-(3-chlorophenyl)-N-(3,5-dichlorophenyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 41476368
N'-[1-(3-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-yl]benzohydrazide
CID 17017298

Frequently Asked Questions

What is the IUPAC name of 3-[(1-pyridin-2-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzoic acid?
The IUPAC name of 3-[(1-pyridin-2-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzoic acid (CID 84818542) is 3-[(1-pyridin-2-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzoic acid.
What is the SMILES notation for 3-[(1-pyridin-2-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzoic acid?
The canonical SMILES for 3-[(1-pyridin-2-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzoic acid is O=C(O)c1cccc(Nc2ncnc3c2cnn3-c2ccccn2)c1.
What is the InChIKey of 3-[(1-pyridin-2-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzoic acid?
The InChIKey is ZVQXSRQULIVICY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N6O2/c24-17(25)11-4-3-5-12(8-11)22-15-13-9-21-23(16(13)20-10-19-15)14-6-1-2-7-18-14/h1-10H,(H,24,25)(H,19,20,22).
What are the key properties of 3-[(1-pyridin-2-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzoic acid?
3-[(1-pyridin-2-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzoic acid has a molecular weight of 332.32 g/mol, XLogP of 2.65, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-pyridin-2-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzoic acid is sourced from PubChem (CID 84818542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).