2-[(6-amino-8-bromo-2-ethoxypurin-9-yl)methyl]benzonitrile

C15H13BrN6O — CID 138700937

IUPAC2-[(6-amino-8-bromo-2-ethoxypurin-9-yl)methyl]benzonitrile
SMILESCCOc1nc(N)c2nc(Br)n(Cc3ccccc3C#N)c2n1
InChIInChI=1S/C15H13BrN6O/c1-2-23-15-20-12(18)11-13(21-15)22(14(16)19-11)8-10-6-4-3-5-9(10)7-17/h3-6H,2,8H2,1H3,(H2,18,20,21)
InChIKeyAFOWEHYQJVGPPX-UHFFFAOYSA-N
MW373.21 g/mol
LogP2.49
Rot. Bonds4

About 2-[(6-amino-8-bromo-2-ethoxypurin-9-yl)methyl]benzonitrile

2-[(6-amino-8-bromo-2-ethoxypurin-9-yl)methyl]benzonitrile (PubChem CID 138700937) has the molecular formula C15H13BrN6O and a molecular weight of 373.21 g/mol. Its IUPAC name is 2-[(6-amino-8-bromo-2-ethoxypurin-9-yl)methyl]benzonitrile.

Molecular Properties

Compound Name2-[(6-amino-8-bromo-2-ethoxypurin-9-yl)methyl]benzonitrile
PubChem CID138700937
Molecular FormulaC15H13BrN6O
Molecular Weight373.21 g/mol
Exact Mass372.03
IUPAC Name2-[(6-amino-8-bromo-2-ethoxypurin-9-yl)methyl]benzonitrile
SMILESCCOc1nc(N)c2nc(Br)n(Cc3ccccc3C#N)c2n1
InChIInChI=1S/C15H13BrN6O/c1-2-23-15-20-12(18)11-13(21-15)22(14(16)19-11)8-10-6-4-3-5-9(10)7-17/h3-6H,2,8H2,1H3,(H2,18,20,21)
InChIKeyAFOWEHYQJVGPPX-UHFFFAOYSA-N
XLogP2.49
TPSA102.64 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.21
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-amino-8-bromo-2-ethoxypurin-9-yl)methyl]benzonitrile?
The IUPAC name of 2-[(6-amino-8-bromo-2-ethoxypurin-9-yl)methyl]benzonitrile (CID 138700937) is 2-[(6-amino-8-bromo-2-ethoxypurin-9-yl)methyl]benzonitrile.
What is the SMILES notation for 2-[(6-amino-8-bromo-2-ethoxypurin-9-yl)methyl]benzonitrile?
The canonical SMILES for 2-[(6-amino-8-bromo-2-ethoxypurin-9-yl)methyl]benzonitrile is CCOc1nc(N)c2nc(Br)n(Cc3ccccc3C#N)c2n1.
What is the InChIKey of 2-[(6-amino-8-bromo-2-ethoxypurin-9-yl)methyl]benzonitrile?
The InChIKey is AFOWEHYQJVGPPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN6O/c1-2-23-15-20-12(18)11-13(21-15)22(14(16)19-11)8-10-6-4-3-5-9(10)7-17/h3-6H,2,8H2,1H3,(H2,18,20,21).
What are the key properties of 2-[(6-amino-8-bromo-2-ethoxypurin-9-yl)methyl]benzonitrile?
2-[(6-amino-8-bromo-2-ethoxypurin-9-yl)methyl]benzonitrile has a molecular weight of 373.21 g/mol, XLogP of 2.49, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-amino-8-bromo-2-ethoxypurin-9-yl)methyl]benzonitrile is sourced from PubChem (CID 138700937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).