3-N-[9-[2-(4-chlorophenoxy)ethyl]purin-6-yl]benzene-1,3-diamine

C19H17ClN6O — CID 44570331

IUPAC3-N-[9-[2-(4-chlorophenoxy)ethyl]purin-6-yl]benzene-1,3-diamine
SMILESNc1cccc(Nc2ncnc3c2ncn3CCOc2ccc(Cl)cc2)c1
InChIInChI=1S/C19H17ClN6O/c20-13-4-6-16(7-5-13)27-9-8-26-12-24-17-18(22-11-23-19(17)26)25-15-3-1-2-14(21)10-15/h1-7,10-12H,8-9,21H2,(H,22,23,25)
InChIKeyQIPGQOOWFDISLT-UHFFFAOYSA-N
MW380.84 g/mol
LogP3.88
Rot. Bonds6

About 3-N-[9-[2-(4-chlorophenoxy)ethyl]purin-6-yl]benzene-1,3-diamine

3-N-[9-[2-(4-chlorophenoxy)ethyl]purin-6-yl]benzene-1,3-diamine (PubChem CID 44570331) has the molecular formula C19H17ClN6O and a molecular weight of 380.84 g/mol. Its IUPAC name is 3-N-[9-[2-(4-chlorophenoxy)ethyl]purin-6-yl]benzene-1,3-diamine.

Molecular Properties

Compound Name3-N-[9-[2-(4-chlorophenoxy)ethyl]purin-6-yl]benzene-1,3-diamine
PubChem CID44570331
Molecular FormulaC19H17ClN6O
Molecular Weight380.84 g/mol
Exact Mass380.12
IUPAC Name3-N-[9-[2-(4-chlorophenoxy)ethyl]purin-6-yl]benzene-1,3-diamine
SMILESNc1cccc(Nc2ncnc3c2ncn3CCOc2ccc(Cl)cc2)c1
InChIInChI=1S/C19H17ClN6O/c20-13-4-6-16(7-5-13)27-9-8-26-12-24-17-18(22-11-23-19(17)26)25-15-3-1-2-14(21)10-15/h1-7,10-12H,8-9,21H2,(H,22,23,25)
InChIKeyQIPGQOOWFDISLT-UHFFFAOYSA-N
XLogP3.88
TPSA90.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.84
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-N-[9-[2-(4-chlorophenoxy)ethyl]purin-6-yl]benzene-1,3-diamine 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 3-N-[9-[2-(4-chlorophenoxy)ethyl]purin-6-yl]benzene-1,3-diamine?
The IUPAC name of 3-N-[9-[2-(4-chlorophenoxy)ethyl]purin-6-yl]benzene-1,3-diamine (CID 44570331) is 3-N-[9-[2-(4-chlorophenoxy)ethyl]purin-6-yl]benzene-1,3-diamine.
What is the SMILES notation for 3-N-[9-[2-(4-chlorophenoxy)ethyl]purin-6-yl]benzene-1,3-diamine?
The canonical SMILES for 3-N-[9-[2-(4-chlorophenoxy)ethyl]purin-6-yl]benzene-1,3-diamine is Nc1cccc(Nc2ncnc3c2ncn3CCOc2ccc(Cl)cc2)c1.
What is the InChIKey of 3-N-[9-[2-(4-chlorophenoxy)ethyl]purin-6-yl]benzene-1,3-diamine?
The InChIKey is QIPGQOOWFDISLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN6O/c20-13-4-6-16(7-5-13)27-9-8-26-12-24-17-18(22-11-23-19(17)26)25-15-3-1-2-14(21)10-15/h1-7,10-12H,8-9,21H2,(H,22,23,25).
What are the key properties of 3-N-[9-[2-(4-chlorophenoxy)ethyl]purin-6-yl]benzene-1,3-diamine?
3-N-[9-[2-(4-chlorophenoxy)ethyl]purin-6-yl]benzene-1,3-diamine has a molecular weight of 380.84 g/mol, XLogP of 3.88, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[9-[2-(4-chlorophenoxy)ethyl]purin-6-yl]benzene-1,3-diamine is sourced from PubChem (CID 44570331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).