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

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Related Compounds

4-[2-[(6-amino-8-bromo-9-ethylpurin-2-yl)amino]ethyl]phenol
CID 10150440
8-bromo-2-N-[2-(3,4-dimethoxyphenyl)ethyl]-9-ethylpurine-2,6-diamine
CID 10216505
9-benzyl-8-bromo-2-N-pentylpurine-2,6-diamine
CID 18332813
6-bromo-2-N-[2-(4-chlorophenyl)ethyl]pyrimidine-2,4-diamine
CID 116795747
(3R,4S,5R)-2-[6-amino-2-[2-(4-chlorophenyl)ethylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 46875685
8-bromo-2-N-butyl-9-(pyrazin-2-ylmethyl)purine-2,6-diamine
CID 11610524
4-N-[2-(4-chlorophenyl)ethyl]-2-methylbenzene-1,4-diamine
CID 61380702
6-N-[2-(4-chlorophenyl)ethyl]pyridine-2,3,6-triamine
CID 79826434
9-benzyl-2-N-(2-phenylethyl)purine-2,6-diamine
CID 18332703
3-[4-[2-[(6-amino-9-methylpurin-2-yl)amino]ethyl]phenyl]propanoic acid
CID 155061375
4-N-[2-(4-chlorophenyl)ethyl]-2-N-[(1S)-1-phenylpropyl]-1,3,5-triazine-2,4,6-triamine
CID 69021028
4-N-[2-(4-chlorophenyl)ethyl]-6-methyl-2-N-propylpyrimidine-2,4-diamine
CID 80776690

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).