6-[2-(2-fluorophenoxy)ethylsulfanyl]-7H-purine

C13H11FN4OS — CID 2258974

IUPAC6-[2-(2-fluorophenoxy)ethylsulfanyl]-7H-purine
SMILESFc1ccccc1OCCSc1ncnc2nc[nH]c12
InChIInChI=1S/C13H11FN4OS/c14-9-3-1-2-4-10(9)19-5-6-20-13-11-12(16-7-15-11)17-8-18-13/h1-4,7-8H,5-6H2,(H,15,16,17,18)
InChIKeyBRCQTXJCGQGNDZ-UHFFFAOYSA-N
MW290.32 g/mol
LogP2.66
Rot. Bonds5

About 6-[2-(2-fluorophenoxy)ethylsulfanyl]-7H-purine

6-[2-(2-fluorophenoxy)ethylsulfanyl]-7H-purine (PubChem CID 2258974) has the molecular formula C13H11FN4OS and a molecular weight of 290.32 g/mol. Its IUPAC name is 6-[2-(2-fluorophenoxy)ethylsulfanyl]-7H-purine.

Molecular Properties

Compound Name6-[2-(2-fluorophenoxy)ethylsulfanyl]-7H-purine
PubChem CID2258974
Molecular FormulaC13H11FN4OS
Molecular Weight290.32 g/mol
Exact Mass290.06
IUPAC Name6-[2-(2-fluorophenoxy)ethylsulfanyl]-7H-purine
SMILESFc1ccccc1OCCSc1ncnc2nc[nH]c12
InChIInChI=1S/C13H11FN4OS/c14-9-3-1-2-4-10(9)19-5-6-20-13-11-12(16-7-15-11)17-8-18-13/h1-4,7-8H,5-6H2,(H,15,16,17,18)
InChIKeyBRCQTXJCGQGNDZ-UHFFFAOYSA-N
XLogP2.66
TPSA63.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 6-[2-(2-fluorophenoxy)ethylsulfanyl]-7H-purine 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 6-[2-(2-fluorophenoxy)ethylsulfanyl]-7H-purine?
The IUPAC name of 6-[2-(2-fluorophenoxy)ethylsulfanyl]-7H-purine (CID 2258974) is 6-[2-(2-fluorophenoxy)ethylsulfanyl]-7H-purine.
What is the SMILES notation for 6-[2-(2-fluorophenoxy)ethylsulfanyl]-7H-purine?
The canonical SMILES for 6-[2-(2-fluorophenoxy)ethylsulfanyl]-7H-purine is Fc1ccccc1OCCSc1ncnc2nc[nH]c12.
What is the InChIKey of 6-[2-(2-fluorophenoxy)ethylsulfanyl]-7H-purine?
The InChIKey is BRCQTXJCGQGNDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FN4OS/c14-9-3-1-2-4-10(9)19-5-6-20-13-11-12(16-7-15-11)17-8-18-13/h1-4,7-8H,5-6H2,(H,15,16,17,18).
What are the key properties of 6-[2-(2-fluorophenoxy)ethylsulfanyl]-7H-purine?
6-[2-(2-fluorophenoxy)ethylsulfanyl]-7H-purine has a molecular weight of 290.32 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(2-fluorophenoxy)ethylsulfanyl]-7H-purine is sourced from PubChem (CID 2258974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).