9-benzyl-6-(cyclohexylamino)purine-2-carbonitrile

C19H20N6 — CID 24776927

IUPAC9-benzyl-6-(cyclohexylamino)purine-2-carbonitrile
SMILESN#Cc1nc(NC2CCCCC2)c2ncn(Cc3ccccc3)c2n1
InChIInChI=1S/C19H20N6/c20-11-16-23-18(22-15-9-5-2-6-10-15)17-19(24-16)25(13-21-17)12-14-7-3-1-4-8-14/h1,3-4,7-8,13,15H,2,5-6,9-10,12H2,(H,22,23,24)
InChIKeyMJSSCFDEXZRCPV-UHFFFAOYSA-N
MW332.41 g/mol
LogP3.49
Rot. Bonds4

About 9-benzyl-6-(cyclohexylamino)purine-2-carbonitrile

9-benzyl-6-(cyclohexylamino)purine-2-carbonitrile (PubChem CID 24776927) has the molecular formula C19H20N6 and a molecular weight of 332.41 g/mol. Its IUPAC name is 9-benzyl-6-(cyclohexylamino)purine-2-carbonitrile.

Molecular Properties

Compound Name9-benzyl-6-(cyclohexylamino)purine-2-carbonitrile
PubChem CID24776927
Molecular FormulaC19H20N6
Molecular Weight332.41 g/mol
Exact Mass332.17
IUPAC Name9-benzyl-6-(cyclohexylamino)purine-2-carbonitrile
SMILESN#Cc1nc(NC2CCCCC2)c2ncn(Cc3ccccc3)c2n1
InChIInChI=1S/C19H20N6/c20-11-16-23-18(22-15-9-5-2-6-10-15)17-19(24-16)25(13-21-17)12-14-7-3-1-4-8-14/h1,3-4,7-8,13,15H,2,5-6,9-10,12H2,(H,22,23,24)
InChIKeyMJSSCFDEXZRCPV-UHFFFAOYSA-N
XLogP3.49
TPSA79.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.41
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 9-benzyl-6-(cyclohexylamino)purine-2-carbonitrile?
The IUPAC name of 9-benzyl-6-(cyclohexylamino)purine-2-carbonitrile (CID 24776927) is 9-benzyl-6-(cyclohexylamino)purine-2-carbonitrile.
What is the SMILES notation for 9-benzyl-6-(cyclohexylamino)purine-2-carbonitrile?
The canonical SMILES for 9-benzyl-6-(cyclohexylamino)purine-2-carbonitrile is N#Cc1nc(NC2CCCCC2)c2ncn(Cc3ccccc3)c2n1.
What is the InChIKey of 9-benzyl-6-(cyclohexylamino)purine-2-carbonitrile?
The InChIKey is MJSSCFDEXZRCPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6/c20-11-16-23-18(22-15-9-5-2-6-10-15)17-19(24-16)25(13-21-17)12-14-7-3-1-4-8-14/h1,3-4,7-8,13,15H,2,5-6,9-10,12H2,(H,22,23,24).
What are the key properties of 9-benzyl-6-(cyclohexylamino)purine-2-carbonitrile?
9-benzyl-6-(cyclohexylamino)purine-2-carbonitrile has a molecular weight of 332.41 g/mol, XLogP of 3.49, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzyl-6-(cyclohexylamino)purine-2-carbonitrile is sourced from PubChem (CID 24776927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).