6-[(E)-3H-2-benzofuran-1-ylidenemethyl]-9-benzylpurine

C21H16N4O — CID 46226647

IUPAC6-[(E)-3H-2-benzofuran-1-ylidenemethyl]-9-benzylpurine
SMILESC(=C1/OCc2ccccc21)\c1ncnc2c1ncn2Cc1ccccc1
InChIInChI=1S/C21H16N4O/c1-2-6-15(7-3-1)11-25-14-24-20-18(22-13-23-21(20)25)10-19-17-9-5-4-8-16(17)12-26-19/h1-10,13-14H,11-12H2/b19-10+
InChIKeyALBIURMSGWNSKW-VXLYETTFSA-N
MW340.39 g/mol
LogP3.90
Rot. Bonds3

About 6-[(E)-3H-2-benzofuran-1-ylidenemethyl]-9-benzylpurine

6-[(E)-3H-2-benzofuran-1-ylidenemethyl]-9-benzylpurine (PubChem CID 46226647) has the molecular formula C21H16N4O and a molecular weight of 340.39 g/mol. Its IUPAC name is 6-[(E)-3H-2-benzofuran-1-ylidenemethyl]-9-benzylpurine.

Molecular Properties

Compound Name6-[(E)-3H-2-benzofuran-1-ylidenemethyl]-9-benzylpurine
PubChem CID46226647
Molecular FormulaC21H16N4O
Molecular Weight340.39 g/mol
Exact Mass340.13
IUPAC Name6-[(E)-3H-2-benzofuran-1-ylidenemethyl]-9-benzylpurine
SMILESC(=C1/OCc2ccccc21)\c1ncnc2c1ncn2Cc1ccccc1
InChIInChI=1S/C21H16N4O/c1-2-6-15(7-3-1)11-25-14-24-20-18(22-13-23-21(20)25)10-19-17-9-5-4-8-16(17)12-26-19/h1-10,13-14H,11-12H2/b19-10+
InChIKeyALBIURMSGWNSKW-VXLYETTFSA-N
XLogP3.90
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.39
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 6-[(E)-3H-2-benzofuran-1-ylidenemethyl]-9-benzylpurine 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-[(E)-3H-2-benzofuran-1-ylidenemethyl]-9-benzylpurine?
The IUPAC name of 6-[(E)-3H-2-benzofuran-1-ylidenemethyl]-9-benzylpurine (CID 46226647) is 6-[(E)-3H-2-benzofuran-1-ylidenemethyl]-9-benzylpurine.
What is the SMILES notation for 6-[(E)-3H-2-benzofuran-1-ylidenemethyl]-9-benzylpurine?
The canonical SMILES for 6-[(E)-3H-2-benzofuran-1-ylidenemethyl]-9-benzylpurine is C(=C1/OCc2ccccc21)\c1ncnc2c1ncn2Cc1ccccc1.
What is the InChIKey of 6-[(E)-3H-2-benzofuran-1-ylidenemethyl]-9-benzylpurine?
The InChIKey is ALBIURMSGWNSKW-VXLYETTFSA-N. The full InChI is InChI=1S/C21H16N4O/c1-2-6-15(7-3-1)11-25-14-24-20-18(22-13-23-21(20)25)10-19-17-9-5-4-8-16(17)12-26-19/h1-10,13-14H,11-12H2/b19-10+.
What are the key properties of 6-[(E)-3H-2-benzofuran-1-ylidenemethyl]-9-benzylpurine?
6-[(E)-3H-2-benzofuran-1-ylidenemethyl]-9-benzylpurine has a molecular weight of 340.39 g/mol, XLogP of 3.90, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-3H-2-benzofuran-1-ylidenemethyl]-9-benzylpurine is sourced from PubChem (CID 46226647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).