6-(5-bromo-2-fluorophenoxy)-N-methyl-7H-purin-2-amine

C12H9BrFN5O — CID 114788112

IUPAC6-(5-bromo-2-fluorophenoxy)-N-methyl-7H-purin-2-amine
SMILESCNc1nc(Oc2cc(Br)ccc2F)c2[nH]cnc2n1
InChIInChI=1S/C12H9BrFN5O/c1-15-12-18-10-9(16-5-17-10)11(19-12)20-8-4-6(13)2-3-7(8)14/h2-5H,1H3,(H2,15,16,17,18,19)
InChIKeyLHMRNOZVWBLYHH-UHFFFAOYSA-N
MW338.14 g/mol
LogP3.09
Rot. Bonds3

About 6-(5-bromo-2-fluorophenoxy)-N-methyl-7H-purin-2-amine

6-(5-bromo-2-fluorophenoxy)-N-methyl-7H-purin-2-amine (PubChem CID 114788112) has the molecular formula C12H9BrFN5O and a molecular weight of 338.14 g/mol. Its IUPAC name is 6-(5-bromo-2-fluorophenoxy)-N-methyl-7H-purin-2-amine.

Molecular Properties

Compound Name6-(5-bromo-2-fluorophenoxy)-N-methyl-7H-purin-2-amine
PubChem CID114788112
Molecular FormulaC12H9BrFN5O
Molecular Weight338.14 g/mol
Exact Mass337.00
IUPAC Name6-(5-bromo-2-fluorophenoxy)-N-methyl-7H-purin-2-amine
SMILESCNc1nc(Oc2cc(Br)ccc2F)c2[nH]cnc2n1
InChIInChI=1S/C12H9BrFN5O/c1-15-12-18-10-9(16-5-17-10)11(19-12)20-8-4-6(13)2-3-7(8)14/h2-5H,1H3,(H2,15,16,17,18,19)
InChIKeyLHMRNOZVWBLYHH-UHFFFAOYSA-N
XLogP3.09
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.14
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

6-(5-bromo-2-fluorophenoxy)-N-ethyl-7H-purin-2-amine
CID 114788114
6-(5-bromo-2,3-difluorophenoxy)-N-methyl-7H-purin-2-amine
CID 107102588
6-(5-bromo-2-fluorophenoxy)-7H-purin-2-amine
CID 114788110
6-(2-bromo-4-chlorophenoxy)-N-methyl-7H-purin-2-amine
CID 114787330
6-(4-bromo-3-fluorophenoxy)-N-methyl-7H-purin-2-amine
CID 114787796
4-(5-bromo-2-fluorophenoxy)-5-fluoro-N-methylpyrimidin-2-amine
CID 114677329
6-(3,4-difluorophenoxy)-N-ethyl-7H-purin-2-amine
CID 114787415
N-methyl-6-(4-propylphenoxy)-7H-purin-2-amine
CID 114787620
5-bromo-4-(4-bromo-2-fluorophenoxy)-N-methylpyrimidin-2-amine
CID 80881931
N-ethyl-6-(4-fluoro-2-methylphenoxy)-7H-purin-2-amine
CID 114787967
6-(4-bromo-2-nitrophenoxy)-7H-purin-2-amine
CID 114787746
5-bromo-4-(2-fluoro-5-methylphenoxy)-N-methylpyrimidin-2-amine
CID 80877608

Frequently Asked Questions

What is the IUPAC name of 6-(5-bromo-2-fluorophenoxy)-N-methyl-7H-purin-2-amine?
The IUPAC name of 6-(5-bromo-2-fluorophenoxy)-N-methyl-7H-purin-2-amine (CID 114788112) is 6-(5-bromo-2-fluorophenoxy)-N-methyl-7H-purin-2-amine.
What is the SMILES notation for 6-(5-bromo-2-fluorophenoxy)-N-methyl-7H-purin-2-amine?
The canonical SMILES for 6-(5-bromo-2-fluorophenoxy)-N-methyl-7H-purin-2-amine is CNc1nc(Oc2cc(Br)ccc2F)c2[nH]cnc2n1.
What is the InChIKey of 6-(5-bromo-2-fluorophenoxy)-N-methyl-7H-purin-2-amine?
The InChIKey is LHMRNOZVWBLYHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrFN5O/c1-15-12-18-10-9(16-5-17-10)11(19-12)20-8-4-6(13)2-3-7(8)14/h2-5H,1H3,(H2,15,16,17,18,19).
What are the key properties of 6-(5-bromo-2-fluorophenoxy)-N-methyl-7H-purin-2-amine?
6-(5-bromo-2-fluorophenoxy)-N-methyl-7H-purin-2-amine has a molecular weight of 338.14 g/mol, XLogP of 3.09, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-bromo-2-fluorophenoxy)-N-methyl-7H-purin-2-amine is sourced from PubChem (CID 114788112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).