9-benzyl-2-(2-methoxyethoxy)purine-6,8-diamine

C15H18N6O2 — CID 24860861

IUPAC9-benzyl-2-(2-methoxyethoxy)purine-6,8-diamine
SMILESCOCCOc1nc(N)c2nc(N)n(Cc3ccccc3)c2n1
InChIInChI=1S/C15H18N6O2/c1-22-7-8-23-15-19-12(16)11-13(20-15)21(14(17)18-11)9-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3,(H2,17,18)(H2,16,19,20)
InChIKeyLCRBMFXDUAURGO-UHFFFAOYSA-N
MW314.35 g/mol
LogP1.06
Rot. Bonds6

About 9-benzyl-2-(2-methoxyethoxy)purine-6,8-diamine

9-benzyl-2-(2-methoxyethoxy)purine-6,8-diamine (PubChem CID 24860861) has the molecular formula C15H18N6O2 and a molecular weight of 314.35 g/mol. Its IUPAC name is 9-benzyl-2-(2-methoxyethoxy)purine-6,8-diamine.

Molecular Properties

Compound Name9-benzyl-2-(2-methoxyethoxy)purine-6,8-diamine
PubChem CID24860861
Molecular FormulaC15H18N6O2
Molecular Weight314.35 g/mol
Exact Mass314.15
IUPAC Name9-benzyl-2-(2-methoxyethoxy)purine-6,8-diamine
SMILESCOCCOc1nc(N)c2nc(N)n(Cc3ccccc3)c2n1
InChIInChI=1S/C15H18N6O2/c1-22-7-8-23-15-19-12(16)11-13(20-15)21(14(17)18-11)9-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3,(H2,17,18)(H2,16,19,20)
InChIKeyLCRBMFXDUAURGO-UHFFFAOYSA-N
XLogP1.06
TPSA114.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.35
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-(2-methoxyethoxy)purine-6,8-diamine?
The IUPAC name of 9-benzyl-2-(2-methoxyethoxy)purine-6,8-diamine (CID 24860861) is 9-benzyl-2-(2-methoxyethoxy)purine-6,8-diamine.
What is the SMILES notation for 9-benzyl-2-(2-methoxyethoxy)purine-6,8-diamine?
The canonical SMILES for 9-benzyl-2-(2-methoxyethoxy)purine-6,8-diamine is COCCOc1nc(N)c2nc(N)n(Cc3ccccc3)c2n1.
What is the InChIKey of 9-benzyl-2-(2-methoxyethoxy)purine-6,8-diamine?
The InChIKey is LCRBMFXDUAURGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N6O2/c1-22-7-8-23-15-19-12(16)11-13(20-15)21(14(17)18-11)9-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3,(H2,17,18)(H2,16,19,20).
What are the key properties of 9-benzyl-2-(2-methoxyethoxy)purine-6,8-diamine?
9-benzyl-2-(2-methoxyethoxy)purine-6,8-diamine has a molecular weight of 314.35 g/mol, XLogP of 1.06, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzyl-2-(2-methoxyethoxy)purine-6,8-diamine is sourced from PubChem (CID 24860861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).