9-benzyl-8-bromo-2-methoxypurin-6-amine

C13H12BrN5O — CID 11099680

IUPAC9-benzyl-8-bromo-2-methoxypurin-6-amine
SMILESCOc1nc(N)c2nc(Br)n(Cc3ccccc3)c2n1
InChIInChI=1S/C13H12BrN5O/c1-20-13-17-10(15)9-11(18-13)19(12(14)16-9)7-8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H2,15,17,18)
InChIKeyYOAVRVROSBQHTC-UHFFFAOYSA-N
MW334.18 g/mol
LogP2.23
Rot. Bonds3

About 9-benzyl-8-bromo-2-methoxypurin-6-amine

9-benzyl-8-bromo-2-methoxypurin-6-amine (PubChem CID 11099680) has the molecular formula C13H12BrN5O and a molecular weight of 334.18 g/mol. Its IUPAC name is 9-benzyl-8-bromo-2-methoxypurin-6-amine.

Molecular Properties

Compound Name9-benzyl-8-bromo-2-methoxypurin-6-amine
PubChem CID11099680
Molecular FormulaC13H12BrN5O
Molecular Weight334.18 g/mol
Exact Mass333.02
IUPAC Name9-benzyl-8-bromo-2-methoxypurin-6-amine
SMILESCOc1nc(N)c2nc(Br)n(Cc3ccccc3)c2n1
InChIInChI=1S/C13H12BrN5O/c1-20-13-17-10(15)9-11(18-13)19(12(14)16-9)7-8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H2,15,17,18)
InChIKeyYOAVRVROSBQHTC-UHFFFAOYSA-N
XLogP2.23
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.18
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 9-benzyl-8-bromo-2-methoxypurin-6-amine?
The IUPAC name of 9-benzyl-8-bromo-2-methoxypurin-6-amine (CID 11099680) is 9-benzyl-8-bromo-2-methoxypurin-6-amine.
What is the SMILES notation for 9-benzyl-8-bromo-2-methoxypurin-6-amine?
The canonical SMILES for 9-benzyl-8-bromo-2-methoxypurin-6-amine is COc1nc(N)c2nc(Br)n(Cc3ccccc3)c2n1.
What is the InChIKey of 9-benzyl-8-bromo-2-methoxypurin-6-amine?
The InChIKey is YOAVRVROSBQHTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN5O/c1-20-13-17-10(15)9-11(18-13)19(12(14)16-9)7-8-5-3-2-4-6-8/h2-6H,7H2,1H3,(H2,15,17,18).
What are the key properties of 9-benzyl-8-bromo-2-methoxypurin-6-amine?
9-benzyl-8-bromo-2-methoxypurin-6-amine has a molecular weight of 334.18 g/mol, XLogP of 2.23, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzyl-8-bromo-2-methoxypurin-6-amine is sourced from PubChem (CID 11099680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).