2,6-dichloro-7-[2-(4-chlorophenyl)ethyl]purine

C13H9Cl3N4 — CID 90318245

IUPAC2,6-dichloro-7-[2-(4-chlorophenyl)ethyl]purine
SMILESClc1ccc(CCn2cnc3nc(Cl)nc(Cl)c32)cc1
InChIInChI=1S/C13H9Cl3N4/c14-9-3-1-8(2-4-9)5-6-20-7-17-12-10(20)11(15)18-13(16)19-12/h1-4,7H,5-6H2
InChIKeyDYPQUAUSVHELLF-UHFFFAOYSA-N
MW327.60 g/mol
LogP4.03
Rot. Bonds3

About 2,6-dichloro-7-[2-(4-chlorophenyl)ethyl]purine

2,6-dichloro-7-[2-(4-chlorophenyl)ethyl]purine (PubChem CID 90318245) has the molecular formula C13H9Cl3N4 and a molecular weight of 327.60 g/mol. Its IUPAC name is 2,6-dichloro-7-[2-(4-chlorophenyl)ethyl]purine.

Molecular Properties

Compound Name2,6-dichloro-7-[2-(4-chlorophenyl)ethyl]purine
PubChem CID90318245
Molecular FormulaC13H9Cl3N4
Molecular Weight327.60 g/mol
Exact Mass325.99
IUPAC Name2,6-dichloro-7-[2-(4-chlorophenyl)ethyl]purine
SMILESClc1ccc(CCn2cnc3nc(Cl)nc(Cl)c32)cc1
InChIInChI=1S/C13H9Cl3N4/c14-9-3-1-8(2-4-9)5-6-20-7-17-12-10(20)11(15)18-13(16)19-12/h1-4,7H,5-6H2
InChIKeyDYPQUAUSVHELLF-UHFFFAOYSA-N
XLogP4.03
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.60
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-7-[2-(4-chlorophenyl)ethyl]purine?
The IUPAC name of 2,6-dichloro-7-[2-(4-chlorophenyl)ethyl]purine (CID 90318245) is 2,6-dichloro-7-[2-(4-chlorophenyl)ethyl]purine.
What is the SMILES notation for 2,6-dichloro-7-[2-(4-chlorophenyl)ethyl]purine?
The canonical SMILES for 2,6-dichloro-7-[2-(4-chlorophenyl)ethyl]purine is Clc1ccc(CCn2cnc3nc(Cl)nc(Cl)c32)cc1.
What is the InChIKey of 2,6-dichloro-7-[2-(4-chlorophenyl)ethyl]purine?
The InChIKey is DYPQUAUSVHELLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl3N4/c14-9-3-1-8(2-4-9)5-6-20-7-17-12-10(20)11(15)18-13(16)19-12/h1-4,7H,5-6H2.
What are the key properties of 2,6-dichloro-7-[2-(4-chlorophenyl)ethyl]purine?
2,6-dichloro-7-[2-(4-chlorophenyl)ethyl]purine has a molecular weight of 327.60 g/mol, XLogP of 4.03, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-7-[2-(4-chlorophenyl)ethyl]purine is sourced from PubChem (CID 90318245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).