9-benzyl-2-pentylpurine

C17H20N4 — CID 54073118

IUPAC9-benzyl-2-pentylpurine
SMILESCCCCCc1ncc2ncn(Cc3ccccc3)c2n1
InChIInChI=1S/C17H20N4/c1-2-3-5-10-16-18-11-15-17(20-16)21(13-19-15)12-14-8-6-4-7-9-14/h4,6-9,11,13H,2-3,5,10,12H2,1H3
InChIKeyUSTXAAUAXXZFAS-UHFFFAOYSA-N
MW280.38 g/mol
LogP3.61
Rot. Bonds6

About 9-benzyl-2-pentylpurine

9-benzyl-2-pentylpurine (PubChem CID 54073118) has the molecular formula C17H20N4 and a molecular weight of 280.38 g/mol. Its IUPAC name is 9-benzyl-2-pentylpurine.

Molecular Properties

Compound Name9-benzyl-2-pentylpurine
PubChem CID54073118
Molecular FormulaC17H20N4
Molecular Weight280.38 g/mol
Exact Mass280.17
IUPAC Name9-benzyl-2-pentylpurine
SMILESCCCCCc1ncc2ncn(Cc3ccccc3)c2n1
InChIInChI=1S/C17H20N4/c1-2-3-5-10-16-18-11-15-17(20-16)21(13-19-15)12-14-8-6-4-7-9-14/h4,6-9,11,13H,2-3,5,10,12H2,1H3
InChIKeyUSTXAAUAXXZFAS-UHFFFAOYSA-N
XLogP3.61
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.38
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-benzyl-2-pentylpurine?
The IUPAC name of 9-benzyl-2-pentylpurine (CID 54073118) is 9-benzyl-2-pentylpurine.
What is the SMILES notation for 9-benzyl-2-pentylpurine?
The canonical SMILES for 9-benzyl-2-pentylpurine is CCCCCc1ncc2ncn(Cc3ccccc3)c2n1.
What is the InChIKey of 9-benzyl-2-pentylpurine?
The InChIKey is USTXAAUAXXZFAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4/c1-2-3-5-10-16-18-11-15-17(20-16)21(13-19-15)12-14-8-6-4-7-9-14/h4,6-9,11,13H,2-3,5,10,12H2,1H3.
What are the key properties of 9-benzyl-2-pentylpurine?
9-benzyl-2-pentylpurine has a molecular weight of 280.38 g/mol, XLogP of 3.61, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzyl-2-pentylpurine is sourced from PubChem (CID 54073118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).