6-(benzylamino)-9-[(4-methoxyphenyl)methyl]purine-2-carbonitrile

C21H18N6O — CID 24778442

IUPAC6-(benzylamino)-9-[(4-methoxyphenyl)methyl]purine-2-carbonitrile
SMILESCOc1ccc(Cn2cnc3c(NCc4ccccc4)nc(C#N)nc32)cc1
InChIInChI=1S/C21H18N6O/c1-28-17-9-7-16(8-10-17)13-27-14-24-19-20(25-18(11-22)26-21(19)27)23-12-15-5-3-2-4-6-15/h2-10,14H,12-13H2,1H3,(H,23,25,26)
InChIKeyPXLXYOHPKUEUNC-UHFFFAOYSA-N
MW370.42 g/mol
LogP3.37
Rot. Bonds6

About 6-(benzylamino)-9-[(4-methoxyphenyl)methyl]purine-2-carbonitrile

6-(benzylamino)-9-[(4-methoxyphenyl)methyl]purine-2-carbonitrile (PubChem CID 24778442) has the molecular formula C21H18N6O and a molecular weight of 370.42 g/mol. Its IUPAC name is 6-(benzylamino)-9-[(4-methoxyphenyl)methyl]purine-2-carbonitrile.

Molecular Properties

Compound Name6-(benzylamino)-9-[(4-methoxyphenyl)methyl]purine-2-carbonitrile
PubChem CID24778442
Molecular FormulaC21H18N6O
Molecular Weight370.42 g/mol
Exact Mass370.15
IUPAC Name6-(benzylamino)-9-[(4-methoxyphenyl)methyl]purine-2-carbonitrile
SMILESCOc1ccc(Cn2cnc3c(NCc4ccccc4)nc(C#N)nc32)cc1
InChIInChI=1S/C21H18N6O/c1-28-17-9-7-16(8-10-17)13-27-14-24-19-20(25-18(11-22)26-21(19)27)23-12-15-5-3-2-4-6-15/h2-10,14H,12-13H2,1H3,(H,23,25,26)
InChIKeyPXLXYOHPKUEUNC-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

Analyze 6-(benzylamino)-9-[(4-methoxyphenyl)methyl]purine-2-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-(benzylamino)-9-[(4-methoxyphenyl)methyl]purine-2-carbonitrile?
The IUPAC name of 6-(benzylamino)-9-[(4-methoxyphenyl)methyl]purine-2-carbonitrile (CID 24778442) is 6-(benzylamino)-9-[(4-methoxyphenyl)methyl]purine-2-carbonitrile.
What is the SMILES notation for 6-(benzylamino)-9-[(4-methoxyphenyl)methyl]purine-2-carbonitrile?
The canonical SMILES for 6-(benzylamino)-9-[(4-methoxyphenyl)methyl]purine-2-carbonitrile is COc1ccc(Cn2cnc3c(NCc4ccccc4)nc(C#N)nc32)cc1.
What is the InChIKey of 6-(benzylamino)-9-[(4-methoxyphenyl)methyl]purine-2-carbonitrile?
The InChIKey is PXLXYOHPKUEUNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6O/c1-28-17-9-7-16(8-10-17)13-27-14-24-19-20(25-18(11-22)26-21(19)27)23-12-15-5-3-2-4-6-15/h2-10,14H,12-13H2,1H3,(H,23,25,26).
What are the key properties of 6-(benzylamino)-9-[(4-methoxyphenyl)methyl]purine-2-carbonitrile?
6-(benzylamino)-9-[(4-methoxyphenyl)methyl]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 6-(benzylamino)-9-[(4-methoxyphenyl)methyl]purine-2-carbonitrile is sourced from PubChem (CID 24778442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).