8-bromo-9-(2-phenylethyl)purin-6-amine

C13H12BrN5 — CID 12016636

IUPAC8-bromo-9-(2-phenylethyl)purin-6-amine
SMILESNc1ncnc2c1nc(Br)n2CCc1ccccc1
InChIInChI=1S/C13H12BrN5/c14-13-18-10-11(15)16-8-17-12(10)19(13)7-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H2,15,16,17)
InChIKeyLQIMXMMBTNEKMZ-UHFFFAOYSA-N
MW318.18 g/mol
LogP2.41
Rot. Bonds3

About 8-bromo-9-(2-phenylethyl)purin-6-amine

8-bromo-9-(2-phenylethyl)purin-6-amine (PubChem CID 12016636) has the molecular formula C13H12BrN5 and a molecular weight of 318.18 g/mol. Its IUPAC name is 8-bromo-9-(2-phenylethyl)purin-6-amine.

Molecular Properties

Compound Name8-bromo-9-(2-phenylethyl)purin-6-amine
PubChem CID12016636
Molecular FormulaC13H12BrN5
Molecular Weight318.18 g/mol
Exact Mass317.03
IUPAC Name8-bromo-9-(2-phenylethyl)purin-6-amine
SMILESNc1ncnc2c1nc(Br)n2CCc1ccccc1
InChIInChI=1S/C13H12BrN5/c14-13-18-10-11(15)16-8-17-12(10)19(13)7-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H2,15,16,17)
InChIKeyLQIMXMMBTNEKMZ-UHFFFAOYSA-N
XLogP2.41
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.18
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-9-(2-phenylethyl)purin-6-amine?
The IUPAC name of 8-bromo-9-(2-phenylethyl)purin-6-amine (CID 12016636) is 8-bromo-9-(2-phenylethyl)purin-6-amine.
What is the SMILES notation for 8-bromo-9-(2-phenylethyl)purin-6-amine?
The canonical SMILES for 8-bromo-9-(2-phenylethyl)purin-6-amine is Nc1ncnc2c1nc(Br)n2CCc1ccccc1.
What is the InChIKey of 8-bromo-9-(2-phenylethyl)purin-6-amine?
The InChIKey is LQIMXMMBTNEKMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN5/c14-13-18-10-11(15)16-8-17-12(10)19(13)7-6-9-4-2-1-3-5-9/h1-5,8H,6-7H2,(H2,15,16,17).
What are the key properties of 8-bromo-9-(2-phenylethyl)purin-6-amine?
8-bromo-9-(2-phenylethyl)purin-6-amine has a molecular weight of 318.18 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-9-(2-phenylethyl)purin-6-amine is sourced from PubChem (CID 12016636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).