6-(4-bromo-3-fluorophenoxy)-N-methyl-7H-purin-2-amine

C12H9BrFN5O — CID 114787796

IUPAC6-(4-bromo-3-fluorophenoxy)-N-methyl-7H-purin-2-amine
SMILESCNc1nc(Oc2ccc(Br)c(F)c2)c2[nH]cnc2n1
InChIInChI=1S/C12H9BrFN5O/c1-15-12-18-10-9(16-5-17-10)11(19-12)20-6-2-3-7(13)8(14)4-6/h2-5H,1H3,(H2,15,16,17,18,19)
InChIKeyRCDHRFIGJNYLRF-UHFFFAOYSA-N
MW338.14 g/mol
LogP3.09
Rot. Bonds3

About 6-(4-bromo-3-fluorophenoxy)-N-methyl-7H-purin-2-amine

6-(4-bromo-3-fluorophenoxy)-N-methyl-7H-purin-2-amine (PubChem CID 114787796) has the molecular formula C12H9BrFN5O and a molecular weight of 338.14 g/mol. Its IUPAC name is 6-(4-bromo-3-fluorophenoxy)-N-methyl-7H-purin-2-amine.

Molecular Properties

Compound Name6-(4-bromo-3-fluorophenoxy)-N-methyl-7H-purin-2-amine
PubChem CID114787796
Molecular FormulaC12H9BrFN5O
Molecular Weight338.14 g/mol
Exact Mass337.00
IUPAC Name6-(4-bromo-3-fluorophenoxy)-N-methyl-7H-purin-2-amine
SMILESCNc1nc(Oc2ccc(Br)c(F)c2)c2[nH]cnc2n1
InChIInChI=1S/C12H9BrFN5O/c1-15-12-18-10-9(16-5-17-10)11(19-12)20-6-2-3-7(13)8(14)4-6/h2-5H,1H3,(H2,15,16,17,18,19)
InChIKeyRCDHRFIGJNYLRF-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-methyl-7H-purin-2-amine
CID 114788112
6-(5-bromo-2,3-difluorophenoxy)-N-methyl-7H-purin-2-amine
CID 107102588
6-(2-bromo-4-chlorophenoxy)-N-methyl-7H-purin-2-amine
CID 114787330
6-(3,4-difluorophenoxy)-N-ethyl-7H-purin-2-amine
CID 114787415
N-methyl-6-(4-propylphenoxy)-7H-purin-2-amine
CID 114787620
N-ethyl-6-(3-fluorophenoxy)-7H-purin-2-amine
CID 114787286
6-(5-bromo-2-fluorophenoxy)-N-ethyl-7H-purin-2-amine
CID 114788114
N-methyl-6-(1-propylpyrazol-4-yl)oxy-7H-purin-2-amine
CID 114788091
6-N-(3-bromo-4-methylphenyl)-2-N-methyl-7H-purine-2,6-diamine
CID 114785186
N-ethyl-6-[(6-methyl-3-pyridinyl)oxy]-7H-purin-2-amine
CID 114787606
4-[5-bromo-2-(methylamino)pyrimidin-4-yl]oxy-2-fluorobenzonitrile
CID 80883103
6-N-(2,6-dibromophenyl)-2-N-methyl-7H-purine-2,6-diamine
CID 107604396

Frequently Asked Questions

What is the IUPAC name of 6-(4-bromo-3-fluorophenoxy)-N-methyl-7H-purin-2-amine?
The IUPAC name of 6-(4-bromo-3-fluorophenoxy)-N-methyl-7H-purin-2-amine (CID 114787796) is 6-(4-bromo-3-fluorophenoxy)-N-methyl-7H-purin-2-amine.
What is the SMILES notation for 6-(4-bromo-3-fluorophenoxy)-N-methyl-7H-purin-2-amine?
The canonical SMILES for 6-(4-bromo-3-fluorophenoxy)-N-methyl-7H-purin-2-amine is CNc1nc(Oc2ccc(Br)c(F)c2)c2[nH]cnc2n1.
What is the InChIKey of 6-(4-bromo-3-fluorophenoxy)-N-methyl-7H-purin-2-amine?
The InChIKey is RCDHRFIGJNYLRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrFN5O/c1-15-12-18-10-9(16-5-17-10)11(19-12)20-6-2-3-7(13)8(14)4-6/h2-5H,1H3,(H2,15,16,17,18,19).
What are the key properties of 6-(4-bromo-3-fluorophenoxy)-N-methyl-7H-purin-2-amine?
6-(4-bromo-3-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-(4-bromo-3-fluorophenoxy)-N-methyl-7H-purin-2-amine is sourced from PubChem (CID 114787796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).