6-(5-bromo-2,3-difluorophenoxy)-N-methyl-7H-purin-2-amine

C12H8BrF2N5O — CID 107102588

IUPAC6-(5-bromo-2,3-difluorophenoxy)-N-methyl-7H-purin-2-amine
SMILESCNc1nc(Oc2cc(Br)cc(F)c2F)c2[nH]cnc2n1
InChIInChI=1S/C12H8BrF2N5O/c1-16-12-19-10-9(17-4-18-10)11(20-12)21-7-3-5(13)2-6(14)8(7)15/h2-4H,1H3,(H2,16,17,18,19,20)
InChIKeyXYDDEKROFDVYOR-UHFFFAOYSA-N
MW356.13 g/mol
LogP3.23
Rot. Bonds3

About 6-(5-bromo-2,3-difluorophenoxy)-N-methyl-7H-purin-2-amine

6-(5-bromo-2,3-difluorophenoxy)-N-methyl-7H-purin-2-amine (PubChem CID 107102588) has the molecular formula C12H8BrF2N5O and a molecular weight of 356.13 g/mol. Its IUPAC name is 6-(5-bromo-2,3-difluorophenoxy)-N-methyl-7H-purin-2-amine.

Molecular Properties

Compound Name6-(5-bromo-2,3-difluorophenoxy)-N-methyl-7H-purin-2-amine
PubChem CID107102588
Molecular FormulaC12H8BrF2N5O
Molecular Weight356.13 g/mol
Exact Mass354.99
IUPAC Name6-(5-bromo-2,3-difluorophenoxy)-N-methyl-7H-purin-2-amine
SMILESCNc1nc(Oc2cc(Br)cc(F)c2F)c2[nH]cnc2n1
InChIInChI=1S/C12H8BrF2N5O/c1-16-12-19-10-9(17-4-18-10)11(20-12)21-7-3-5(13)2-6(14)8(7)15/h2-4H,1H3,(H2,16,17,18,19,20)
InChIKeyXYDDEKROFDVYOR-UHFFFAOYSA-N
XLogP3.23
TPSA75.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.13
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(5-bromo-2,3-difluorophenoxy)-N-methyl-7H-purin-2-amine?
The IUPAC name of 6-(5-bromo-2,3-difluorophenoxy)-N-methyl-7H-purin-2-amine (CID 107102588) is 6-(5-bromo-2,3-difluorophenoxy)-N-methyl-7H-purin-2-amine.
What is the SMILES notation for 6-(5-bromo-2,3-difluorophenoxy)-N-methyl-7H-purin-2-amine?
The canonical SMILES for 6-(5-bromo-2,3-difluorophenoxy)-N-methyl-7H-purin-2-amine is CNc1nc(Oc2cc(Br)cc(F)c2F)c2[nH]cnc2n1.
What is the InChIKey of 6-(5-bromo-2,3-difluorophenoxy)-N-methyl-7H-purin-2-amine?
The InChIKey is XYDDEKROFDVYOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrF2N5O/c1-16-12-19-10-9(17-4-18-10)11(20-12)21-7-3-5(13)2-6(14)8(7)15/h2-4H,1H3,(H2,16,17,18,19,20).
What are the key properties of 6-(5-bromo-2,3-difluorophenoxy)-N-methyl-7H-purin-2-amine?
6-(5-bromo-2,3-difluorophenoxy)-N-methyl-7H-purin-2-amine has a molecular weight of 356.13 g/mol, XLogP of 3.23, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(5-bromo-2,3-difluorophenoxy)-N-methyl-7H-purin-2-amine is sourced from PubChem (CID 107102588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).