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

C17H22N6O2 — CID 24860863

IUPAC9-benzyl-8-N-ethyl-2-(2-methoxyethoxy)purine-6,8-diamine
SMILESCCNc1nc2c(N)nc(OCCOC)nc2n1Cc1ccccc1
InChIInChI=1S/C17H22N6O2/c1-3-19-16-20-13-14(18)21-17(25-10-9-24-2)22-15(13)23(16)11-12-7-5-4-6-8-12/h4-8H,3,9-11H2,1-2H3,(H,19,20)(H2,18,21,22)
InChIKeyHDKTWJPKCGBUCX-UHFFFAOYSA-N
MW342.40 g/mol
LogP1.91
Rot. Bonds8

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

9-benzyl-8-N-ethyl-2-(2-methoxyethoxy)purine-6,8-diamine (PubChem CID 24860863) has the molecular formula C17H22N6O2 and a molecular weight of 342.40 g/mol. Its IUPAC name is 9-benzyl-8-N-ethyl-2-(2-methoxyethoxy)purine-6,8-diamine.

Molecular Properties

Compound Name9-benzyl-8-N-ethyl-2-(2-methoxyethoxy)purine-6,8-diamine
PubChem CID24860863
Molecular FormulaC17H22N6O2
Molecular Weight342.40 g/mol
Exact Mass342.18
IUPAC Name9-benzyl-8-N-ethyl-2-(2-methoxyethoxy)purine-6,8-diamine
SMILESCCNc1nc2c(N)nc(OCCOC)nc2n1Cc1ccccc1
InChIInChI=1S/C17H22N6O2/c1-3-19-16-20-13-14(18)21-17(25-10-9-24-2)22-15(13)23(16)11-12-7-5-4-6-8-12/h4-8H,3,9-11H2,1-2H3,(H,19,20)(H2,18,21,22)
InChIKeyHDKTWJPKCGBUCX-UHFFFAOYSA-N
XLogP1.91
TPSA100.11 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 51.91
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-8-N-ethyl-2-(2-methoxyethoxy)purine-6,8-diamine?
The IUPAC name of 9-benzyl-8-N-ethyl-2-(2-methoxyethoxy)purine-6,8-diamine (CID 24860863) is 9-benzyl-8-N-ethyl-2-(2-methoxyethoxy)purine-6,8-diamine.
What is the SMILES notation for 9-benzyl-8-N-ethyl-2-(2-methoxyethoxy)purine-6,8-diamine?
The canonical SMILES for 9-benzyl-8-N-ethyl-2-(2-methoxyethoxy)purine-6,8-diamine is CCNc1nc2c(N)nc(OCCOC)nc2n1Cc1ccccc1.
What is the InChIKey of 9-benzyl-8-N-ethyl-2-(2-methoxyethoxy)purine-6,8-diamine?
The InChIKey is HDKTWJPKCGBUCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6O2/c1-3-19-16-20-13-14(18)21-17(25-10-9-24-2)22-15(13)23(16)11-12-7-5-4-6-8-12/h4-8H,3,9-11H2,1-2H3,(H,19,20)(H2,18,21,22).
What are the key properties of 9-benzyl-8-N-ethyl-2-(2-methoxyethoxy)purine-6,8-diamine?
9-benzyl-8-N-ethyl-2-(2-methoxyethoxy)purine-6,8-diamine has a molecular weight of 342.40 g/mol, XLogP of 1.91, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzyl-8-N-ethyl-2-(2-methoxyethoxy)purine-6,8-diamine is sourced from PubChem (CID 24860863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).