9-benzyl-6-(2-phenylethylamino)-7,8-dihydropurine-2-carbonitrile

C21H20N6 — CID 44573907

IUPAC9-benzyl-6-(2-phenylethylamino)-7,8-dihydropurine-2-carbonitrile
SMILESN#Cc1nc(NCCc2ccccc2)c2c(n1)N(Cc1ccccc1)CN2
InChIInChI=1S/C21H20N6/c22-13-18-25-20(23-12-11-16-7-3-1-4-8-16)19-21(26-18)27(15-24-19)14-17-9-5-2-6-10-17/h1-10,24H,11-12,14-15H2,(H,23,25,26)
InChIKeySDXIDGGBKFILEI-UHFFFAOYSA-N
MW356.43 g/mol
LogP3.39
Rot. Bonds6

About 9-benzyl-6-(2-phenylethylamino)-7,8-dihydropurine-2-carbonitrile

9-benzyl-6-(2-phenylethylamino)-7,8-dihydropurine-2-carbonitrile (PubChem CID 44573907) has the molecular formula C21H20N6 and a molecular weight of 356.43 g/mol. Its IUPAC name is 9-benzyl-6-(2-phenylethylamino)-7,8-dihydropurine-2-carbonitrile.

Molecular Properties

Compound Name9-benzyl-6-(2-phenylethylamino)-7,8-dihydropurine-2-carbonitrile
PubChem CID44573907
Molecular FormulaC21H20N6
Molecular Weight356.43 g/mol
Exact Mass356.17
IUPAC Name9-benzyl-6-(2-phenylethylamino)-7,8-dihydropurine-2-carbonitrile
SMILESN#Cc1nc(NCCc2ccccc2)c2c(n1)N(Cc1ccccc1)CN2
InChIInChI=1S/C21H20N6/c22-13-18-25-20(23-12-11-16-7-3-1-4-8-16)19-21(26-18)27(15-24-19)14-17-9-5-2-6-10-17/h1-10,24H,11-12,14-15H2,(H,23,25,26)
InChIKeySDXIDGGBKFILEI-UHFFFAOYSA-N
XLogP3.39
TPSA76.87 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 9-benzyl-6-(2-phenylethylamino)-7,8-dihydropurine-2-carbonitrile?
The IUPAC name of 9-benzyl-6-(2-phenylethylamino)-7,8-dihydropurine-2-carbonitrile (CID 44573907) is 9-benzyl-6-(2-phenylethylamino)-7,8-dihydropurine-2-carbonitrile.
What is the SMILES notation for 9-benzyl-6-(2-phenylethylamino)-7,8-dihydropurine-2-carbonitrile?
The canonical SMILES for 9-benzyl-6-(2-phenylethylamino)-7,8-dihydropurine-2-carbonitrile is N#Cc1nc(NCCc2ccccc2)c2c(n1)N(Cc1ccccc1)CN2.
What is the InChIKey of 9-benzyl-6-(2-phenylethylamino)-7,8-dihydropurine-2-carbonitrile?
The InChIKey is SDXIDGGBKFILEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6/c22-13-18-25-20(23-12-11-16-7-3-1-4-8-16)19-21(26-18)27(15-24-19)14-17-9-5-2-6-10-17/h1-10,24H,11-12,14-15H2,(H,23,25,26).
What are the key properties of 9-benzyl-6-(2-phenylethylamino)-7,8-dihydropurine-2-carbonitrile?
9-benzyl-6-(2-phenylethylamino)-7,8-dihydropurine-2-carbonitrile has a molecular weight of 356.43 g/mol, XLogP of 3.39, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzyl-6-(2-phenylethylamino)-7,8-dihydropurine-2-carbonitrile is sourced from PubChem (CID 44573907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).