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

C26H22N8 — CID 12067795

IUPAC9-benzyl-6-[2-(9-benzylpurin-6-yl)ethyl]purine
SMILESc1ccc(Cn2cnc3c(CCc4ncnc5c4ncn5Cc4ccccc4)ncnc32)cc1
InChIInChI=1S/C26H22N8/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/h1-10,15-18H,11-14H2
InChIKeyFPPYADGSNDSYFO-UHFFFAOYSA-N
MW446.52 g/mol
LogP3.85
Rot. Bonds7

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

9-benzyl-6-[2-(9-benzylpurin-6-yl)ethyl]purine (PubChem CID 12067795) has the molecular formula C26H22N8 and a molecular weight of 446.52 g/mol. Its IUPAC name is 9-benzyl-6-[2-(9-benzylpurin-6-yl)ethyl]purine.

Molecular Properties

Compound Name9-benzyl-6-[2-(9-benzylpurin-6-yl)ethyl]purine
PubChem CID12067795
Molecular FormulaC26H22N8
Molecular Weight446.52 g/mol
Exact Mass446.20
IUPAC Name9-benzyl-6-[2-(9-benzylpurin-6-yl)ethyl]purine
SMILESc1ccc(Cn2cnc3c(CCc4ncnc5c4ncn5Cc4ccccc4)ncnc32)cc1
InChIInChI=1S/C26H22N8/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/h1-10,15-18H,11-14H2
InChIKeyFPPYADGSNDSYFO-UHFFFAOYSA-N
XLogP3.85
TPSA87.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.52
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 9-benzyl-6-[2-(9-benzylpurin-6-yl)ethyl]purine?
The IUPAC name of 9-benzyl-6-[2-(9-benzylpurin-6-yl)ethyl]purine (CID 12067795) is 9-benzyl-6-[2-(9-benzylpurin-6-yl)ethyl]purine.
What is the SMILES notation for 9-benzyl-6-[2-(9-benzylpurin-6-yl)ethyl]purine?
The canonical SMILES for 9-benzyl-6-[2-(9-benzylpurin-6-yl)ethyl]purine is c1ccc(Cn2cnc3c(CCc4ncnc5c4ncn5Cc4ccccc4)ncnc32)cc1.
What is the InChIKey of 9-benzyl-6-[2-(9-benzylpurin-6-yl)ethyl]purine?
The InChIKey is FPPYADGSNDSYFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N8/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/h1-10,15-18H,11-14H2.
What are the key properties of 9-benzyl-6-[2-(9-benzylpurin-6-yl)ethyl]purine?
9-benzyl-6-[2-(9-benzylpurin-6-yl)ethyl]purine has a molecular weight of 446.52 g/mol, XLogP of 3.85, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzyl-6-[2-(9-benzylpurin-6-yl)ethyl]purine is sourced from PubChem (CID 12067795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).