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

C13H11N5O2 — CID 693338

IUPAC4-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzoic acid
SMILESCn1ncc2c(Nc3ccc(C(=O)O)cc3)ncnc21
InChIInChI=1S/C13H11N5O2/c1-18-12-10(6-16-18)11(14-7-15-12)17-9-4-2-8(3-5-9)13(19)20/h2-7H,1H3,(H,19,20)(H,14,15,17)
InChIKeyKTMOOROIUKZURU-UHFFFAOYSA-N
MW269.26 g/mol
LogP1.81
Rot. Bonds3

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

4-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzoic acid (PubChem CID 693338) has the molecular formula C13H11N5O2 and a molecular weight of 269.26 g/mol. Its IUPAC name is 4-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzoic acid.

Molecular Properties

Compound Name4-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzoic acid
PubChem CID693338
Molecular FormulaC13H11N5O2
Molecular Weight269.26 g/mol
Exact Mass269.09
IUPAC Name4-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzoic acid
SMILESCn1ncc2c(Nc3ccc(C(=O)O)cc3)ncnc21
InChIInChI=1S/C13H11N5O2/c1-18-12-10(6-16-18)11(14-7-15-12)17-9-4-2-8(3-5-9)13(19)20/h2-7H,1H3,(H,19,20)(H,14,15,17)
InChIKeyKTMOOROIUKZURU-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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Frequently Asked Questions

What is the IUPAC name of 4-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzoic acid?
The IUPAC name of 4-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzoic acid (CID 693338) is 4-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzoic acid.
What is the SMILES notation for 4-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzoic acid?
The canonical SMILES for 4-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzoic acid is Cn1ncc2c(Nc3ccc(C(=O)O)cc3)ncnc21.
What is the InChIKey of 4-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzoic acid?
The InChIKey is KTMOOROIUKZURU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N5O2/c1-18-12-10(6-16-18)11(14-7-15-12)17-9-4-2-8(3-5-9)13(19)20/h2-7H,1H3,(H,19,20)(H,14,15,17).
What are the key properties of 4-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzoic acid?
4-[(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 4-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzoic acid is sourced from PubChem (CID 693338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).