4-[(2-amino-7H-purin-6-yl)oxy]benzonitrile

C12H8N6O — CID 114787259

IUPAC4-[(2-amino-7H-purin-6-yl)oxy]benzonitrile
SMILESN#Cc1ccc(Oc2nc(N)nc3nc[nH]c23)cc1
InChIInChI=1S/C12H8N6O/c13-5-7-1-3-8(4-2-7)19-11-9-10(16-6-15-9)17-12(14)18-11/h1-4,6H,(H3,14,15,16,17,18)
InChIKeyOWGJPMUJPPFYOD-UHFFFAOYSA-N
MW252.24 g/mol
LogP1.60
Rot. Bonds2

About 4-[(2-amino-7H-purin-6-yl)oxy]benzonitrile

4-[(2-amino-7H-purin-6-yl)oxy]benzonitrile (PubChem CID 114787259) has the molecular formula C12H8N6O and a molecular weight of 252.24 g/mol. Its IUPAC name is 4-[(2-amino-7H-purin-6-yl)oxy]benzonitrile.

Molecular Properties

Compound Name4-[(2-amino-7H-purin-6-yl)oxy]benzonitrile
PubChem CID114787259
Molecular FormulaC12H8N6O
Molecular Weight252.24 g/mol
Exact Mass252.08
IUPAC Name4-[(2-amino-7H-purin-6-yl)oxy]benzonitrile
SMILESN#Cc1ccc(Oc2nc(N)nc3nc[nH]c23)cc1
InChIInChI=1S/C12H8N6O/c13-5-7-1-3-8(4-2-7)19-11-9-10(16-6-15-9)17-12(14)18-11/h1-4,6H,(H3,14,15,16,17,18)
InChIKeyOWGJPMUJPPFYOD-UHFFFAOYSA-N
XLogP1.60
TPSA113.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.24
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-amino-7H-purin-6-yl)oxy]benzonitrile?
The IUPAC name of 4-[(2-amino-7H-purin-6-yl)oxy]benzonitrile (CID 114787259) is 4-[(2-amino-7H-purin-6-yl)oxy]benzonitrile.
What is the SMILES notation for 4-[(2-amino-7H-purin-6-yl)oxy]benzonitrile?
The canonical SMILES for 4-[(2-amino-7H-purin-6-yl)oxy]benzonitrile is N#Cc1ccc(Oc2nc(N)nc3nc[nH]c23)cc1.
What is the InChIKey of 4-[(2-amino-7H-purin-6-yl)oxy]benzonitrile?
The InChIKey is OWGJPMUJPPFYOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8N6O/c13-5-7-1-3-8(4-2-7)19-11-9-10(16-6-15-9)17-12(14)18-11/h1-4,6H,(H3,14,15,16,17,18).
What are the key properties of 4-[(2-amino-7H-purin-6-yl)oxy]benzonitrile?
4-[(2-amino-7H-purin-6-yl)oxy]benzonitrile has a molecular weight of 252.24 g/mol, XLogP of 1.60, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-amino-7H-purin-6-yl)oxy]benzonitrile is sourced from PubChem (CID 114787259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).