9-benzyl-2-(2-methoxyethoxy)-8-(methylideneamino)purin-6-amine

C16H18N6O2 — CID 71154032

IUPAC9-benzyl-2-(2-methoxyethoxy)-8-(methylideneamino)purin-6-amine
SMILESC=Nc1nc2c(N)nc(OCCOC)nc2n1Cc1ccccc1
InChIInChI=1S/C16H18N6O2/c1-18-15-19-12-13(17)20-16(24-9-8-23-2)21-14(12)22(15)10-11-6-4-3-5-7-11/h3-7H,1,8-10H2,2H3,(H2,17,20,21)
InChIKeyNMTITMZBQCNSFC-UHFFFAOYSA-N
MW326.36 g/mol
LogP1.81
Rot. Bonds7

About 9-benzyl-2-(2-methoxyethoxy)-8-(methylideneamino)purin-6-amine

9-benzyl-2-(2-methoxyethoxy)-8-(methylideneamino)purin-6-amine (PubChem CID 71154032) has the molecular formula C16H18N6O2 and a molecular weight of 326.36 g/mol. Its IUPAC name is 9-benzyl-2-(2-methoxyethoxy)-8-(methylideneamino)purin-6-amine.

Molecular Properties

Compound Name9-benzyl-2-(2-methoxyethoxy)-8-(methylideneamino)purin-6-amine
PubChem CID71154032
Molecular FormulaC16H18N6O2
Molecular Weight326.36 g/mol
Exact Mass326.15
IUPAC Name9-benzyl-2-(2-methoxyethoxy)-8-(methylideneamino)purin-6-amine
SMILESC=Nc1nc2c(N)nc(OCCOC)nc2n1Cc1ccccc1
InChIInChI=1S/C16H18N6O2/c1-18-15-19-12-13(17)20-16(24-9-8-23-2)21-14(12)22(15)10-11-6-4-3-5-7-11/h3-7H,1,8-10H2,2H3,(H2,17,20,21)
InChIKeyNMTITMZBQCNSFC-UHFFFAOYSA-N
XLogP1.81
TPSA100.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 9-benzyl-2-(2-methoxyethoxy)-8-(methylideneamino)purin-6-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 9-benzyl-2-(2-methoxyethoxy)-8-(methylideneamino)purin-6-amine?
The IUPAC name of 9-benzyl-2-(2-methoxyethoxy)-8-(methylideneamino)purin-6-amine (CID 71154032) is 9-benzyl-2-(2-methoxyethoxy)-8-(methylideneamino)purin-6-amine.
What is the SMILES notation for 9-benzyl-2-(2-methoxyethoxy)-8-(methylideneamino)purin-6-amine?
The canonical SMILES for 9-benzyl-2-(2-methoxyethoxy)-8-(methylideneamino)purin-6-amine is C=Nc1nc2c(N)nc(OCCOC)nc2n1Cc1ccccc1.
What is the InChIKey of 9-benzyl-2-(2-methoxyethoxy)-8-(methylideneamino)purin-6-amine?
The InChIKey is NMTITMZBQCNSFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6O2/c1-18-15-19-12-13(17)20-16(24-9-8-23-2)21-14(12)22(15)10-11-6-4-3-5-7-11/h3-7H,1,8-10H2,2H3,(H2,17,20,21).
What are the key properties of 9-benzyl-2-(2-methoxyethoxy)-8-(methylideneamino)purin-6-amine?
9-benzyl-2-(2-methoxyethoxy)-8-(methylideneamino)purin-6-amine has a molecular weight of 326.36 g/mol, XLogP of 1.81, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzyl-2-(2-methoxyethoxy)-8-(methylideneamino)purin-6-amine is sourced from PubChem (CID 71154032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).