2-methoxy-3-phenyl-6-(7H-purin-8-yl)benzonitrile

C19H13N5O — CID 69031372

IUPAC2-methoxy-3-phenyl-6-(7H-purin-8-yl)benzonitrile
SMILESCOc1c(-c2ccccc2)ccc(-c2nc3ncncc3[nH]2)c1C#N
InChIInChI=1S/C19H13N5O/c1-25-17-13(12-5-3-2-4-6-12)7-8-14(15(17)9-20)18-23-16-10-21-11-22-19(16)24-18/h2-8,10-11H,1H3,(H,21,22,23,24)
InChIKeyZORVHXDFSBWIDV-UHFFFAOYSA-N
MW327.35 g/mol
LogP3.57
Rot. Bonds3

About 2-methoxy-3-phenyl-6-(7H-purin-8-yl)benzonitrile

2-methoxy-3-phenyl-6-(7H-purin-8-yl)benzonitrile (PubChem CID 69031372) has the molecular formula C19H13N5O and a molecular weight of 327.35 g/mol. Its IUPAC name is 2-methoxy-3-phenyl-6-(7H-purin-8-yl)benzonitrile.

Molecular Properties

Compound Name2-methoxy-3-phenyl-6-(7H-purin-8-yl)benzonitrile
PubChem CID69031372
Molecular FormulaC19H13N5O
Molecular Weight327.35 g/mol
Exact Mass327.11
IUPAC Name2-methoxy-3-phenyl-6-(7H-purin-8-yl)benzonitrile
SMILESCOc1c(-c2ccccc2)ccc(-c2nc3ncncc3[nH]2)c1C#N
InChIInChI=1S/C19H13N5O/c1-25-17-13(12-5-3-2-4-6-12)7-8-14(15(17)9-20)18-23-16-10-21-11-22-19(16)24-18/h2-8,10-11H,1H3,(H,21,22,23,24)
InChIKeyZORVHXDFSBWIDV-UHFFFAOYSA-N
XLogP3.57
TPSA87.48 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.35
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-3-phenyl-6-(7H-purin-8-yl)benzonitrile?
The IUPAC name of 2-methoxy-3-phenyl-6-(7H-purin-8-yl)benzonitrile (CID 69031372) is 2-methoxy-3-phenyl-6-(7H-purin-8-yl)benzonitrile.
What is the SMILES notation for 2-methoxy-3-phenyl-6-(7H-purin-8-yl)benzonitrile?
The canonical SMILES for 2-methoxy-3-phenyl-6-(7H-purin-8-yl)benzonitrile is COc1c(-c2ccccc2)ccc(-c2nc3ncncc3[nH]2)c1C#N.
What is the InChIKey of 2-methoxy-3-phenyl-6-(7H-purin-8-yl)benzonitrile?
The InChIKey is ZORVHXDFSBWIDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13N5O/c1-25-17-13(12-5-3-2-4-6-12)7-8-14(15(17)9-20)18-23-16-10-21-11-22-19(16)24-18/h2-8,10-11H,1H3,(H,21,22,23,24).
What are the key properties of 2-methoxy-3-phenyl-6-(7H-purin-8-yl)benzonitrile?
2-methoxy-3-phenyl-6-(7H-purin-8-yl)benzonitrile has a molecular weight of 327.35 g/mol, XLogP of 3.57, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-3-phenyl-6-(7H-purin-8-yl)benzonitrile is sourced from PubChem (CID 69031372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).