6-N-benzyl-6-N-methoxy-2-N,9-dimethylpurine-2,6-diamine

C15H18N6O — CID 25145930

IUPAC6-N-benzyl-6-N-methoxy-2-N,9-dimethylpurine-2,6-diamine
SMILESCNc1nc(N(Cc2ccccc2)OC)c2ncn(C)c2n1
InChIInChI=1S/C15H18N6O/c1-16-15-18-13-12(17-10-20(13)2)14(19-15)21(22-3)9-11-7-5-4-6-8-11/h4-8,10H,9H2,1-3H3,(H,16,18,19)
InChIKeyQJXRRJYAHFKSLM-UHFFFAOYSA-N
MW298.35 g/mol
LogP1.97
Rot. Bonds5

About 6-N-benzyl-6-N-methoxy-2-N,9-dimethylpurine-2,6-diamine

6-N-benzyl-6-N-methoxy-2-N,9-dimethylpurine-2,6-diamine (PubChem CID 25145930) has the molecular formula C15H18N6O and a molecular weight of 298.35 g/mol. Its IUPAC name is 6-N-benzyl-6-N-methoxy-2-N,9-dimethylpurine-2,6-diamine.

Molecular Properties

Compound Name6-N-benzyl-6-N-methoxy-2-N,9-dimethylpurine-2,6-diamine
PubChem CID25145930
Molecular FormulaC15H18N6O
Molecular Weight298.35 g/mol
Exact Mass298.15
IUPAC Name6-N-benzyl-6-N-methoxy-2-N,9-dimethylpurine-2,6-diamine
SMILESCNc1nc(N(Cc2ccccc2)OC)c2ncn(C)c2n1
InChIInChI=1S/C15H18N6O/c1-16-15-18-13-12(17-10-20(13)2)14(19-15)21(22-3)9-11-7-5-4-6-8-11/h4-8,10H,9H2,1-3H3,(H,16,18,19)
InChIKeyQJXRRJYAHFKSLM-UHFFFAOYSA-N
XLogP1.97
TPSA68.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.35
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-N-benzyl-6-N-methoxy-2-N,9-dimethylpurine-2,6-diamine?
The IUPAC name of 6-N-benzyl-6-N-methoxy-2-N,9-dimethylpurine-2,6-diamine (CID 25145930) is 6-N-benzyl-6-N-methoxy-2-N,9-dimethylpurine-2,6-diamine.
What is the SMILES notation for 6-N-benzyl-6-N-methoxy-2-N,9-dimethylpurine-2,6-diamine?
The canonical SMILES for 6-N-benzyl-6-N-methoxy-2-N,9-dimethylpurine-2,6-diamine is CNc1nc(N(Cc2ccccc2)OC)c2ncn(C)c2n1.
What is the InChIKey of 6-N-benzyl-6-N-methoxy-2-N,9-dimethylpurine-2,6-diamine?
The InChIKey is QJXRRJYAHFKSLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N6O/c1-16-15-18-13-12(17-10-20(13)2)14(19-15)21(22-3)9-11-7-5-4-6-8-11/h4-8,10H,9H2,1-3H3,(H,16,18,19).
What are the key properties of 6-N-benzyl-6-N-methoxy-2-N,9-dimethylpurine-2,6-diamine?
6-N-benzyl-6-N-methoxy-2-N,9-dimethylpurine-2,6-diamine has a molecular weight of 298.35 g/mol, XLogP of 1.97, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-benzyl-6-N-methoxy-2-N,9-dimethylpurine-2,6-diamine is sourced from PubChem (CID 25145930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).