methyl 4-(7H-purin-6-ylamino)benzoate

C13H11N5O2 — CID 756646

IUPACmethyl 4-(7H-purin-6-ylamino)benzoate
SMILESCOC(=O)c1ccc(Nc2ncnc3nc[nH]c23)cc1
InChIInChI=1S/C13H11N5O2/c1-20-13(19)8-2-4-9(5-3-8)18-12-10-11(15-6-14-10)16-7-17-12/h2-7H,1H3,(H2,14,15,16,17,18)
InChIKeyJOPIOMJDUNZNLC-UHFFFAOYSA-N
MW269.26 g/mol
LogP1.88
Rot. Bonds3

About methyl 4-(7H-purin-6-ylamino)benzoate

methyl 4-(7H-purin-6-ylamino)benzoate (PubChem CID 756646) has the molecular formula C13H11N5O2 and a molecular weight of 269.26 g/mol. Its IUPAC name is methyl 4-(7H-purin-6-ylamino)benzoate.

Molecular Properties

Compound Namemethyl 4-(7H-purin-6-ylamino)benzoate
PubChem CID756646
Molecular FormulaC13H11N5O2
Molecular Weight269.26 g/mol
Exact Mass269.09
IUPAC Namemethyl 4-(7H-purin-6-ylamino)benzoate
SMILESCOC(=O)c1ccc(Nc2ncnc3nc[nH]c23)cc1
InChIInChI=1S/C13H11N5O2/c1-20-13(19)8-2-4-9(5-3-8)18-12-10-11(15-6-14-10)16-7-17-12/h2-7H,1H3,(H2,14,15,16,17,18)
InChIKeyJOPIOMJDUNZNLC-UHFFFAOYSA-N
XLogP1.88
TPSA92.79 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 ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 4-(7H-purin-6-ylamino)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 4-(7H-purin-6-ylamino)benzoate?
The IUPAC name of methyl 4-(7H-purin-6-ylamino)benzoate (CID 756646) is methyl 4-(7H-purin-6-ylamino)benzoate.
What is the SMILES notation for methyl 4-(7H-purin-6-ylamino)benzoate?
The canonical SMILES for methyl 4-(7H-purin-6-ylamino)benzoate is COC(=O)c1ccc(Nc2ncnc3nc[nH]c23)cc1.
What is the InChIKey of methyl 4-(7H-purin-6-ylamino)benzoate?
The InChIKey is JOPIOMJDUNZNLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N5O2/c1-20-13(19)8-2-4-9(5-3-8)18-12-10-11(15-6-14-10)16-7-17-12/h2-7H,1H3,(H2,14,15,16,17,18).
What are the key properties of methyl 4-(7H-purin-6-ylamino)benzoate?
methyl 4-(7H-purin-6-ylamino)benzoate has a molecular weight of 269.26 g/mol, XLogP of 1.88, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(7H-purin-6-ylamino)benzoate is sourced from PubChem (CID 756646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).