9-benzyl-6-[(3-methylphenyl)methylamino]purine-2-carbonitrile

C21H18N6 — CID 24778184

IUPAC9-benzyl-6-[(3-methylphenyl)methylamino]purine-2-carbonitrile
SMILESCc1cccc(CNc2nc(C#N)nc3c2ncn3Cc2ccccc2)c1
InChIInChI=1S/C21H18N6/c1-15-6-5-9-17(10-15)12-23-20-19-21(26-18(11-22)25-20)27(14-24-19)13-16-7-3-2-4-8-16/h2-10,14H,12-13H2,1H3,(H,23,25,26)
InChIKeyRQZKMGQIIYHOMZ-UHFFFAOYSA-N
MW354.42 g/mol
LogP3.67
Rot. Bonds5

About 9-benzyl-6-[(3-methylphenyl)methylamino]purine-2-carbonitrile

9-benzyl-6-[(3-methylphenyl)methylamino]purine-2-carbonitrile (PubChem CID 24778184) has the molecular formula C21H18N6 and a molecular weight of 354.42 g/mol. Its IUPAC name is 9-benzyl-6-[(3-methylphenyl)methylamino]purine-2-carbonitrile.

Molecular Properties

Compound Name9-benzyl-6-[(3-methylphenyl)methylamino]purine-2-carbonitrile
PubChem CID24778184
Molecular FormulaC21H18N6
Molecular Weight354.42 g/mol
Exact Mass354.16
IUPAC Name9-benzyl-6-[(3-methylphenyl)methylamino]purine-2-carbonitrile
SMILESCc1cccc(CNc2nc(C#N)nc3c2ncn3Cc2ccccc2)c1
InChIInChI=1S/C21H18N6/c1-15-6-5-9-17(10-15)12-23-20-19-21(26-18(11-22)25-20)27(14-24-19)13-16-7-3-2-4-8-16/h2-10,14H,12-13H2,1H3,(H,23,25,26)
InChIKeyRQZKMGQIIYHOMZ-UHFFFAOYSA-N
XLogP3.67
TPSA79.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.42
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 9-benzyl-6-[(3-methylphenyl)methylamino]purine-2-carbonitrile?
The IUPAC name of 9-benzyl-6-[(3-methylphenyl)methylamino]purine-2-carbonitrile (CID 24778184) is 9-benzyl-6-[(3-methylphenyl)methylamino]purine-2-carbonitrile.
What is the SMILES notation for 9-benzyl-6-[(3-methylphenyl)methylamino]purine-2-carbonitrile?
The canonical SMILES for 9-benzyl-6-[(3-methylphenyl)methylamino]purine-2-carbonitrile is Cc1cccc(CNc2nc(C#N)nc3c2ncn3Cc2ccccc2)c1.
What is the InChIKey of 9-benzyl-6-[(3-methylphenyl)methylamino]purine-2-carbonitrile?
The InChIKey is RQZKMGQIIYHOMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6/c1-15-6-5-9-17(10-15)12-23-20-19-21(26-18(11-22)25-20)27(14-24-19)13-16-7-3-2-4-8-16/h2-10,14H,12-13H2,1H3,(H,23,25,26).
What are the key properties of 9-benzyl-6-[(3-methylphenyl)methylamino]purine-2-carbonitrile?
9-benzyl-6-[(3-methylphenyl)methylamino]purine-2-carbonitrile has a molecular weight of 354.42 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzyl-6-[(3-methylphenyl)methylamino]purine-2-carbonitrile is sourced from PubChem (CID 24778184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).