9-[2-(2-chlorophenyl)ethyl]purin-6-amine

C13H12ClN5 — CID 46188689

IUPAC9-[2-(2-chlorophenyl)ethyl]purin-6-amine
SMILESNc1ncnc2c1ncn2CCc1ccccc1Cl
InChIInChI=1S/C13H12ClN5/c14-10-4-2-1-3-9(10)5-6-19-8-18-11-12(15)16-7-17-13(11)19/h1-4,7-8H,5-6H2,(H2,15,16,17)
InChIKeyBGZCGDMHMNYZJR-UHFFFAOYSA-N
MW273.73 g/mol
LogP2.30
Rot. Bonds3

About 9-[2-(2-chlorophenyl)ethyl]purin-6-amine

9-[2-(2-chlorophenyl)ethyl]purin-6-amine (PubChem CID 46188689) has the molecular formula C13H12ClN5 and a molecular weight of 273.73 g/mol. Its IUPAC name is 9-[2-(2-chlorophenyl)ethyl]purin-6-amine.

Molecular Properties

Compound Name9-[2-(2-chlorophenyl)ethyl]purin-6-amine
PubChem CID46188689
Molecular FormulaC13H12ClN5
Molecular Weight273.73 g/mol
Exact Mass273.08
IUPAC Name9-[2-(2-chlorophenyl)ethyl]purin-6-amine
SMILESNc1ncnc2c1ncn2CCc1ccccc1Cl
InChIInChI=1S/C13H12ClN5/c14-10-4-2-1-3-9(10)5-6-19-8-18-11-12(15)16-7-17-13(11)19/h1-4,7-8H,5-6H2,(H2,15,16,17)
InChIKeyBGZCGDMHMNYZJR-UHFFFAOYSA-N
XLogP2.30
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.73
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-[2-(2-chlorophenyl)ethyl]purin-6-amine?
The IUPAC name of 9-[2-(2-chlorophenyl)ethyl]purin-6-amine (CID 46188689) is 9-[2-(2-chlorophenyl)ethyl]purin-6-amine.
What is the SMILES notation for 9-[2-(2-chlorophenyl)ethyl]purin-6-amine?
The canonical SMILES for 9-[2-(2-chlorophenyl)ethyl]purin-6-amine is Nc1ncnc2c1ncn2CCc1ccccc1Cl.
What is the InChIKey of 9-[2-(2-chlorophenyl)ethyl]purin-6-amine?
The InChIKey is BGZCGDMHMNYZJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN5/c14-10-4-2-1-3-9(10)5-6-19-8-18-11-12(15)16-7-17-13(11)19/h1-4,7-8H,5-6H2,(H2,15,16,17).
What are the key properties of 9-[2-(2-chlorophenyl)ethyl]purin-6-amine?
9-[2-(2-chlorophenyl)ethyl]purin-6-amine has a molecular weight of 273.73 g/mol, XLogP of 2.30, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-(2-chlorophenyl)ethyl]purin-6-amine is sourced from PubChem (CID 46188689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).