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

C14H13N5O2 — CID 692130

IUPACethyl 4-(7H-purin-6-ylamino)benzoate
SMILESCCOC(=O)c1ccc(Nc2ncnc3nc[nH]c23)cc1
InChIInChI=1S/C14H13N5O2/c1-2-21-14(20)9-3-5-10(6-4-9)19-13-11-12(16-7-15-11)17-8-18-13/h3-8H,2H2,1H3,(H2,15,16,17,18,19)
InChIKeyIFFPISAEZRPXHT-UHFFFAOYSA-N
MW283.29 g/mol
LogP2.27
Rot. Bonds4

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

ethyl 4-(7H-purin-6-ylamino)benzoate (PubChem CID 692130) has the molecular formula C14H13N5O2 and a molecular weight of 283.29 g/mol. Its IUPAC name is ethyl 4-(7H-purin-6-ylamino)benzoate.

Molecular Properties

Compound Nameethyl 4-(7H-purin-6-ylamino)benzoate
PubChem CID692130
Molecular FormulaC14H13N5O2
Molecular Weight283.29 g/mol
Exact Mass283.11
IUPAC Nameethyl 4-(7H-purin-6-ylamino)benzoate
SMILESCCOC(=O)c1ccc(Nc2ncnc3nc[nH]c23)cc1
InChIInChI=1S/C14H13N5O2/c1-2-21-14(20)9-3-5-10(6-4-9)19-13-11-12(16-7-15-11)17-8-18-13/h3-8H,2H2,1H3,(H2,15,16,17,18,19)
InChIKeyIFFPISAEZRPXHT-UHFFFAOYSA-N
XLogP2.27
TPSA92.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.29
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze ethyl 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 ethyl 4-(7H-purin-6-ylamino)benzoate?
The IUPAC name of ethyl 4-(7H-purin-6-ylamino)benzoate (CID 692130) is ethyl 4-(7H-purin-6-ylamino)benzoate.
What is the SMILES notation for ethyl 4-(7H-purin-6-ylamino)benzoate?
The canonical SMILES for ethyl 4-(7H-purin-6-ylamino)benzoate is CCOC(=O)c1ccc(Nc2ncnc3nc[nH]c23)cc1.
What is the InChIKey of ethyl 4-(7H-purin-6-ylamino)benzoate?
The InChIKey is IFFPISAEZRPXHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5O2/c1-2-21-14(20)9-3-5-10(6-4-9)19-13-11-12(16-7-15-11)17-8-18-13/h3-8H,2H2,1H3,(H2,15,16,17,18,19).
What are the key properties of ethyl 4-(7H-purin-6-ylamino)benzoate?
ethyl 4-(7H-purin-6-ylamino)benzoate has a molecular weight of 283.29 g/mol, XLogP of 2.27, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(7H-purin-6-ylamino)benzoate is sourced from PubChem (CID 692130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).