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

C14H13N5O2 — CID 110434846

IUPAC4-methyl-3-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzoic acid
SMILESCc1ccc(C(=O)O)cc1Nc1ncnc2c1cnn2C
InChIInChI=1S/C14H13N5O2/c1-8-3-4-9(14(20)21)5-11(8)18-12-10-6-17-19(2)13(10)16-7-15-12/h3-7H,1-2H3,(H,20,21)(H,15,16,18)
InChIKeyRZDAUBVRXMWOSV-UHFFFAOYSA-N
MW283.29 g/mol
LogP2.11
Rot. Bonds3

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

4-methyl-3-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzoic acid (PubChem CID 110434846) has the molecular formula C14H13N5O2 and a molecular weight of 283.29 g/mol. Its IUPAC name is 4-methyl-3-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzoic acid.

Molecular Properties

Compound Name4-methyl-3-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzoic acid
PubChem CID110434846
Molecular FormulaC14H13N5O2
Molecular Weight283.29 g/mol
Exact Mass283.11
IUPAC Name4-methyl-3-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzoic acid
SMILESCc1ccc(C(=O)O)cc1Nc1ncnc2c1cnn2C
InChIInChI=1S/C14H13N5O2/c1-8-3-4-9(14(20)21)5-11(8)18-12-10-6-17-19(2)13(10)16-7-15-12/h3-7H,1-2H3,(H,20,21)(H,15,16,18)
InChIKeyRZDAUBVRXMWOSV-UHFFFAOYSA-N
XLogP2.11
TPSA92.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.29
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzoic acid?
The IUPAC name of 4-methyl-3-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzoic acid (CID 110434846) is 4-methyl-3-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzoic acid.
What is the SMILES notation for 4-methyl-3-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzoic acid?
The canonical SMILES for 4-methyl-3-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzoic acid is Cc1ccc(C(=O)O)cc1Nc1ncnc2c1cnn2C.
What is the InChIKey of 4-methyl-3-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzoic acid?
The InChIKey is RZDAUBVRXMWOSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5O2/c1-8-3-4-9(14(20)21)5-11(8)18-12-10-6-17-19(2)13(10)16-7-15-12/h3-7H,1-2H3,(H,20,21)(H,15,16,18).
What are the key properties of 4-methyl-3-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzoic acid?
4-methyl-3-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzoic acid has a molecular weight of 283.29 g/mol, XLogP of 2.11, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzoic acid is sourced from PubChem (CID 110434846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).