8-bromo-2-N-[2-(4-chlorophenyl)ethyl]-9-ethylpurine-2,6-diamine

C15H16BrClN6 — CID 69336392

IUPAC8-bromo-2-N-[2-(4-chlorophenyl)ethyl]-9-ethylpurine-2,6-diamine
SMILESCCn1c(Br)nc2c(N)nc(NCCc3ccc(Cl)cc3)nc21
InChIInChI=1S/C15H16BrClN6/c1-2-23-13-11(20-14(23)16)12(18)21-15(22-13)19-8-7-9-3-5-10(17)6-4-9/h3-6H,2,7-8H2,1H3,(H3,18,19,21,22)
InChIKeySZJKONZZCPUUTH-UHFFFAOYSA-N
MW395.69 g/mol
LogP3.50
Rot. Bonds5

About 8-bromo-2-N-[2-(4-chlorophenyl)ethyl]-9-ethylpurine-2,6-diamine

8-bromo-2-N-[2-(4-chlorophenyl)ethyl]-9-ethylpurine-2,6-diamine (PubChem CID 69336392) has the molecular formula C15H16BrClN6 and a molecular weight of 395.69 g/mol. Its IUPAC name is 8-bromo-2-N-[2-(4-chlorophenyl)ethyl]-9-ethylpurine-2,6-diamine.

Molecular Properties

Compound Name8-bromo-2-N-[2-(4-chlorophenyl)ethyl]-9-ethylpurine-2,6-diamine
PubChem CID69336392
Molecular FormulaC15H16BrClN6
Molecular Weight395.69 g/mol
Exact Mass394.03
IUPAC Name8-bromo-2-N-[2-(4-chlorophenyl)ethyl]-9-ethylpurine-2,6-diamine
SMILESCCn1c(Br)nc2c(N)nc(NCCc3ccc(Cl)cc3)nc21
InChIInChI=1S/C15H16BrClN6/c1-2-23-13-11(20-14(23)16)12(18)21-15(22-13)19-8-7-9-3-5-10(17)6-4-9/h3-6H,2,7-8H2,1H3,(H3,18,19,21,22)
InChIKeySZJKONZZCPUUTH-UHFFFAOYSA-N
XLogP3.50
TPSA81.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.69
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 8-bromo-2-N-[2-(4-chlorophenyl)ethyl]-9-ethylpurine-2,6-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 8-bromo-2-N-[2-(4-chlorophenyl)ethyl]-9-ethylpurine-2,6-diamine?
The IUPAC name of 8-bromo-2-N-[2-(4-chlorophenyl)ethyl]-9-ethylpurine-2,6-diamine (CID 69336392) is 8-bromo-2-N-[2-(4-chlorophenyl)ethyl]-9-ethylpurine-2,6-diamine.
What is the SMILES notation for 8-bromo-2-N-[2-(4-chlorophenyl)ethyl]-9-ethylpurine-2,6-diamine?
The canonical SMILES for 8-bromo-2-N-[2-(4-chlorophenyl)ethyl]-9-ethylpurine-2,6-diamine is CCn1c(Br)nc2c(N)nc(NCCc3ccc(Cl)cc3)nc21.
What is the InChIKey of 8-bromo-2-N-[2-(4-chlorophenyl)ethyl]-9-ethylpurine-2,6-diamine?
The InChIKey is SZJKONZZCPUUTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrClN6/c1-2-23-13-11(20-14(23)16)12(18)21-15(22-13)19-8-7-9-3-5-10(17)6-4-9/h3-6H,2,7-8H2,1H3,(H3,18,19,21,22).
What are the key properties of 8-bromo-2-N-[2-(4-chlorophenyl)ethyl]-9-ethylpurine-2,6-diamine?
8-bromo-2-N-[2-(4-chlorophenyl)ethyl]-9-ethylpurine-2,6-diamine has a molecular weight of 395.69 g/mol, XLogP of 3.50, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-2-N-[2-(4-chlorophenyl)ethyl]-9-ethylpurine-2,6-diamine is sourced from PubChem (CID 69336392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).