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

C20H15FN6 — CID 24776564

IUPAC9-benzyl-6-[(4-fluorophenyl)methylamino]purine-2-carbonitrile
SMILESN#Cc1nc(NCc2ccc(F)cc2)c2ncn(Cc3ccccc3)c2n1
InChIInChI=1S/C20H15FN6/c21-16-8-6-14(7-9-16)11-23-19-18-20(26-17(10-22)25-19)27(13-24-18)12-15-4-2-1-3-5-15/h1-9,13H,11-12H2,(H,23,25,26)
InChIKeyKWJDHYVDTMIHFW-UHFFFAOYSA-N
MW358.38 g/mol
LogP3.50
Rot. Bonds5

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

9-benzyl-6-[(4-fluorophenyl)methylamino]purine-2-carbonitrile (PubChem CID 24776564) has the molecular formula C20H15FN6 and a molecular weight of 358.38 g/mol. Its IUPAC name is 9-benzyl-6-[(4-fluorophenyl)methylamino]purine-2-carbonitrile.

Molecular Properties

Compound Name9-benzyl-6-[(4-fluorophenyl)methylamino]purine-2-carbonitrile
PubChem CID24776564
Molecular FormulaC20H15FN6
Molecular Weight358.38 g/mol
Exact Mass358.13
IUPAC Name9-benzyl-6-[(4-fluorophenyl)methylamino]purine-2-carbonitrile
SMILESN#Cc1nc(NCc2ccc(F)cc2)c2ncn(Cc3ccccc3)c2n1
InChIInChI=1S/C20H15FN6/c21-16-8-6-14(7-9-16)11-23-19-18-20(26-17(10-22)25-19)27(13-24-18)12-15-4-2-1-3-5-15/h1-9,13H,11-12H2,(H,23,25,26)
InChIKeyKWJDHYVDTMIHFW-UHFFFAOYSA-N
XLogP3.50
TPSA79.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.38
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 9-benzyl-6-[(4-fluorophenyl)methylamino]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 9-benzyl-6-[(4-fluorophenyl)methylamino]purine-2-carbonitrile?
The IUPAC name of 9-benzyl-6-[(4-fluorophenyl)methylamino]purine-2-carbonitrile (CID 24776564) is 9-benzyl-6-[(4-fluorophenyl)methylamino]purine-2-carbonitrile.
What is the SMILES notation for 9-benzyl-6-[(4-fluorophenyl)methylamino]purine-2-carbonitrile?
The canonical SMILES for 9-benzyl-6-[(4-fluorophenyl)methylamino]purine-2-carbonitrile is N#Cc1nc(NCc2ccc(F)cc2)c2ncn(Cc3ccccc3)c2n1.
What is the InChIKey of 9-benzyl-6-[(4-fluorophenyl)methylamino]purine-2-carbonitrile?
The InChIKey is KWJDHYVDTMIHFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15FN6/c21-16-8-6-14(7-9-16)11-23-19-18-20(26-17(10-22)25-19)27(13-24-18)12-15-4-2-1-3-5-15/h1-9,13H,11-12H2,(H,23,25,26).
What are the key properties of 9-benzyl-6-[(4-fluorophenyl)methylamino]purine-2-carbonitrile?
9-benzyl-6-[(4-fluorophenyl)methylamino]purine-2-carbonitrile has a molecular weight of 358.38 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 9-benzyl-6-[(4-fluorophenyl)methylamino]purine-2-carbonitrile is sourced from PubChem (CID 24776564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).