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

C19H15N5O2 — CID 721046

IUPAC3-[[1-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]benzoic acid
SMILESCc1ccc(-n2ncc3c(Nc4cccc(C(=O)O)c4)ncnc32)cc1
InChIInChI=1S/C19H15N5O2/c1-12-5-7-15(8-6-12)24-18-16(10-22-24)17(20-11-21-18)23-14-4-2-3-13(9-14)19(25)26/h2-11H,1H3,(H,25,26)(H,20,21,23)
InChIKeyCNZRMHVYEAFJRB-UHFFFAOYSA-N
MW345.36 g/mol
LogP3.57
Rot. Bonds4

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

3-[[1-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]benzoic acid (PubChem CID 721046) has the molecular formula C19H15N5O2 and a molecular weight of 345.36 g/mol. Its IUPAC name is 3-[[1-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name3-[[1-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]benzoic acid
PubChem CID721046
Molecular FormulaC19H15N5O2
Molecular Weight345.36 g/mol
Exact Mass345.12
IUPAC Name3-[[1-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]benzoic acid
SMILESCc1ccc(-n2ncc3c(Nc4cccc(C(=O)O)c4)ncnc32)cc1
InChIInChI=1S/C19H15N5O2/c1-12-5-7-15(8-6-12)24-18-16(10-22-24)17(20-11-21-18)23-14-4-2-3-13(9-14)19(25)26/h2-11H,1H3,(H,25,26)(H,20,21,23)
InChIKeyCNZRMHVYEAFJRB-UHFFFAOYSA-N
XLogP3.57
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]benzoic acid?
The IUPAC name of 3-[[1-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]benzoic acid (CID 721046) is 3-[[1-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]benzoic acid.
What is the SMILES notation for 3-[[1-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]benzoic acid?
The canonical SMILES for 3-[[1-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]benzoic acid is Cc1ccc(-n2ncc3c(Nc4cccc(C(=O)O)c4)ncnc32)cc1.
What is the InChIKey of 3-[[1-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]benzoic acid?
The InChIKey is CNZRMHVYEAFJRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15N5O2/c1-12-5-7-15(8-6-12)24-18-16(10-22-24)17(20-11-21-18)23-14-4-2-3-13(9-14)19(25)26/h2-11H,1H3,(H,25,26)(H,20,21,23).
What are the key properties of 3-[[1-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]benzoic acid?
3-[[1-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]benzoic acid has a molecular weight of 345.36 g/mol, XLogP of 3.57, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]benzoic acid is sourced from PubChem (CID 721046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).