9-benzyl-6-[(4-methoxyphenyl)methylamino]purine-2-carbonitrile

C21H18N6O — CID 24778318

IUPAC9-benzyl-6-[(4-methoxyphenyl)methylamino]purine-2-carbonitrile
SMILESCOc1ccc(CNc2nc(C#N)nc3c2ncn3Cc2ccccc2)cc1
InChIInChI=1S/C21H18N6O/c1-28-17-9-7-15(8-10-17)12-23-20-19-21(26-18(11-22)25-20)27(14-24-19)13-16-5-3-2-4-6-16/h2-10,14H,12-13H2,1H3,(H,23,25,26)
InChIKeyOYSZBLDJZXWWEI-UHFFFAOYSA-N
MW370.42 g/mol
LogP3.37
Rot. Bonds6

About 9-benzyl-6-[(4-methoxyphenyl)methylamino]purine-2-carbonitrile

9-benzyl-6-[(4-methoxyphenyl)methylamino]purine-2-carbonitrile (PubChem CID 24778318) has the molecular formula C21H18N6O and a molecular weight of 370.42 g/mol. Its IUPAC name is 9-benzyl-6-[(4-methoxyphenyl)methylamino]purine-2-carbonitrile.

Molecular Properties

Compound Name9-benzyl-6-[(4-methoxyphenyl)methylamino]purine-2-carbonitrile
PubChem CID24778318
Molecular FormulaC21H18N6O
Molecular Weight370.42 g/mol
Exact Mass370.15
IUPAC Name9-benzyl-6-[(4-methoxyphenyl)methylamino]purine-2-carbonitrile
SMILESCOc1ccc(CNc2nc(C#N)nc3c2ncn3Cc2ccccc2)cc1
InChIInChI=1S/C21H18N6O/c1-28-17-9-7-15(8-10-17)12-23-20-19-21(26-18(11-22)25-20)27(14-24-19)13-16-5-3-2-4-6-16/h2-10,14H,12-13H2,1H3,(H,23,25,26)
InChIKeyOYSZBLDJZXWWEI-UHFFFAOYSA-N
XLogP3.37
TPSA88.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.42
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 9-benzyl-6-[(4-methoxyphenyl)methylamino]purine-2-carbonitrile?
The IUPAC name of 9-benzyl-6-[(4-methoxyphenyl)methylamino]purine-2-carbonitrile (CID 24778318) is 9-benzyl-6-[(4-methoxyphenyl)methylamino]purine-2-carbonitrile.
What is the SMILES notation for 9-benzyl-6-[(4-methoxyphenyl)methylamino]purine-2-carbonitrile?
The canonical SMILES for 9-benzyl-6-[(4-methoxyphenyl)methylamino]purine-2-carbonitrile is COc1ccc(CNc2nc(C#N)nc3c2ncn3Cc2ccccc2)cc1.
What is the InChIKey of 9-benzyl-6-[(4-methoxyphenyl)methylamino]purine-2-carbonitrile?
The InChIKey is OYSZBLDJZXWWEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6O/c1-28-17-9-7-15(8-10-17)12-23-20-19-21(26-18(11-22)25-20)27(14-24-19)13-16-5-3-2-4-6-16/h2-10,14H,12-13H2,1H3,(H,23,25,26).
What are the key properties of 9-benzyl-6-[(4-methoxyphenyl)methylamino]purine-2-carbonitrile?
9-benzyl-6-[(4-methoxyphenyl)methylamino]purine-2-carbonitrile has a molecular weight of 370.42 g/mol, XLogP of 3.37, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzyl-6-[(4-methoxyphenyl)methylamino]purine-2-carbonitrile is sourced from PubChem (CID 24778318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).