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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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).