9-benzyl-6-[(E)-2-(9-benzylpurin-6-yl)ethenyl]purine

C26H20N8 — CID 12067796

IUPAC9-benzyl-6-[(E)-2-(9-benzylpurin-6-yl)ethenyl]purine
SMILESC(=C/c1ncnc2c1ncn2Cc1ccccc1)\c1ncnc2c1ncn2Cc1ccccc1
InChIInChI=1S/C26H20N8/c1-3-7-19(8-4-1)13-33-17-31-23-21(27-15-29-25(23)33)11-12-22-24-26(30-16-28-22)34(18-32-24)14-20-9-5-2-6-10-20/h1-12,15-18H,13-14H2/b12-11+
InChIKeyCCYQKSRMGWFDSO-VAWYXSNFSA-N
MW444.50 g/mol
LogP4.23
Rot. Bonds6

About 9-benzyl-6-[(E)-2-(9-benzylpurin-6-yl)ethenyl]purine

9-benzyl-6-[(E)-2-(9-benzylpurin-6-yl)ethenyl]purine (PubChem CID 12067796) has the molecular formula C26H20N8 and a molecular weight of 444.50 g/mol. Its IUPAC name is 9-benzyl-6-[(E)-2-(9-benzylpurin-6-yl)ethenyl]purine.

Molecular Properties

Compound Name9-benzyl-6-[(E)-2-(9-benzylpurin-6-yl)ethenyl]purine
PubChem CID12067796
Molecular FormulaC26H20N8
Molecular Weight444.50 g/mol
Exact Mass444.18
IUPAC Name9-benzyl-6-[(E)-2-(9-benzylpurin-6-yl)ethenyl]purine
SMILESC(=C/c1ncnc2c1ncn2Cc1ccccc1)\c1ncnc2c1ncn2Cc1ccccc1
InChIInChI=1S/C26H20N8/c1-3-7-19(8-4-1)13-33-17-31-23-21(27-15-29-25(23)33)11-12-22-24-26(30-16-28-22)34(18-32-24)14-20-9-5-2-6-10-20/h1-12,15-18H,13-14H2/b12-11+
InChIKeyCCYQKSRMGWFDSO-VAWYXSNFSA-N
XLogP4.23
TPSA87.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.50
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 9-benzyl-6-[(E)-2-(9-benzylpurin-6-yl)ethenyl]purine?
The IUPAC name of 9-benzyl-6-[(E)-2-(9-benzylpurin-6-yl)ethenyl]purine (CID 12067796) is 9-benzyl-6-[(E)-2-(9-benzylpurin-6-yl)ethenyl]purine.
What is the SMILES notation for 9-benzyl-6-[(E)-2-(9-benzylpurin-6-yl)ethenyl]purine?
The canonical SMILES for 9-benzyl-6-[(E)-2-(9-benzylpurin-6-yl)ethenyl]purine is C(=C/c1ncnc2c1ncn2Cc1ccccc1)\c1ncnc2c1ncn2Cc1ccccc1.
What is the InChIKey of 9-benzyl-6-[(E)-2-(9-benzylpurin-6-yl)ethenyl]purine?
The InChIKey is CCYQKSRMGWFDSO-VAWYXSNFSA-N. The full InChI is InChI=1S/C26H20N8/c1-3-7-19(8-4-1)13-33-17-31-23-21(27-15-29-25(23)33)11-12-22-24-26(30-16-28-22)34(18-32-24)14-20-9-5-2-6-10-20/h1-12,15-18H,13-14H2/b12-11+.
What are the key properties of 9-benzyl-6-[(E)-2-(9-benzylpurin-6-yl)ethenyl]purine?
9-benzyl-6-[(E)-2-(9-benzylpurin-6-yl)ethenyl]purine has a molecular weight of 444.50 g/mol, XLogP of 4.23, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzyl-6-[(E)-2-(9-benzylpurin-6-yl)ethenyl]purine is sourced from PubChem (CID 12067796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).