6-[(4-chlorophenyl)methylamino]-9-[[3-(trifluoromethyl)phenyl]methyl]purine-2-carbonitrile

C21H14ClF3N6 — CID 24776566

IUPAC6-[(4-chlorophenyl)methylamino]-9-[[3-(trifluoromethyl)phenyl]methyl]purine-2-carbonitrile
SMILESN#Cc1nc(NCc2ccc(Cl)cc2)c2ncn(Cc3cccc(C(F)(F)F)c3)c2n1
InChIInChI=1S/C21H14ClF3N6/c22-16-6-4-13(5-7-16)10-27-19-18-20(30-17(9-26)29-19)31(12-28-18)11-14-2-1-3-15(8-14)21(23,24)25/h1-8,12H,10-11H2,(H,27,29,30)
InChIKeyQTENGKOQSSJELW-UHFFFAOYSA-N
MW442.83 g/mol
LogP5.03
Rot. Bonds5

About 6-[(4-chlorophenyl)methylamino]-9-[[3-(trifluoromethyl)phenyl]methyl]purine-2-carbonitrile

6-[(4-chlorophenyl)methylamino]-9-[[3-(trifluoromethyl)phenyl]methyl]purine-2-carbonitrile (PubChem CID 24776566) has the molecular formula C21H14ClF3N6 and a molecular weight of 442.83 g/mol. Its IUPAC name is 6-[(4-chlorophenyl)methylamino]-9-[[3-(trifluoromethyl)phenyl]methyl]purine-2-carbonitrile.

Molecular Properties

Compound Name6-[(4-chlorophenyl)methylamino]-9-[[3-(trifluoromethyl)phenyl]methyl]purine-2-carbonitrile
PubChem CID24776566
Molecular FormulaC21H14ClF3N6
Molecular Weight442.83 g/mol
Exact Mass442.09
IUPAC Name6-[(4-chlorophenyl)methylamino]-9-[[3-(trifluoromethyl)phenyl]methyl]purine-2-carbonitrile
SMILESN#Cc1nc(NCc2ccc(Cl)cc2)c2ncn(Cc3cccc(C(F)(F)F)c3)c2n1
InChIInChI=1S/C21H14ClF3N6/c22-16-6-4-13(5-7-16)10-27-19-18-20(30-17(9-26)29-19)31(12-28-18)11-14-2-1-3-15(8-14)21(23,24)25/h1-8,12H,10-11H2,(H,27,29,30)
InChIKeyQTENGKOQSSJELW-UHFFFAOYSA-N
XLogP5.03
TPSA79.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.83
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-chlorophenyl)methylamino]-9-[[3-(trifluoromethyl)phenyl]methyl]purine-2-carbonitrile?
The IUPAC name of 6-[(4-chlorophenyl)methylamino]-9-[[3-(trifluoromethyl)phenyl]methyl]purine-2-carbonitrile (CID 24776566) is 6-[(4-chlorophenyl)methylamino]-9-[[3-(trifluoromethyl)phenyl]methyl]purine-2-carbonitrile.
What is the SMILES notation for 6-[(4-chlorophenyl)methylamino]-9-[[3-(trifluoromethyl)phenyl]methyl]purine-2-carbonitrile?
The canonical SMILES for 6-[(4-chlorophenyl)methylamino]-9-[[3-(trifluoromethyl)phenyl]methyl]purine-2-carbonitrile is N#Cc1nc(NCc2ccc(Cl)cc2)c2ncn(Cc3cccc(C(F)(F)F)c3)c2n1.
What is the InChIKey of 6-[(4-chlorophenyl)methylamino]-9-[[3-(trifluoromethyl)phenyl]methyl]purine-2-carbonitrile?
The InChIKey is QTENGKOQSSJELW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14ClF3N6/c22-16-6-4-13(5-7-16)10-27-19-18-20(30-17(9-26)29-19)31(12-28-18)11-14-2-1-3-15(8-14)21(23,24)25/h1-8,12H,10-11H2,(H,27,29,30).
What are the key properties of 6-[(4-chlorophenyl)methylamino]-9-[[3-(trifluoromethyl)phenyl]methyl]purine-2-carbonitrile?
6-[(4-chlorophenyl)methylamino]-9-[[3-(trifluoromethyl)phenyl]methyl]purine-2-carbonitrile has a molecular weight of 442.83 g/mol, XLogP of 5.03, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-chlorophenyl)methylamino]-9-[[3-(trifluoromethyl)phenyl]methyl]purine-2-carbonitrile is sourced from PubChem (CID 24776566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).