CID 5271366

Chembl289971

Structural Information

Molecular Formula
C23H23F3N6
SMILES
CC1=CC=C(C=C1)CN2C3=C(C(=NC(=N3)C(F)(F)F)N(C)C)N=C2NCC4=CC=CC=C4
InChI
InChI=1S/C23H23F3N6/c1-15-9-11-17(12-10-15)14-32-20-18(19(31(2)3)29-21(30-20)23(24,25)26)28-22(32)27-13-16-7-5-4-6-8-16/h4-12H,13-14H2,1-3H3,(H,27,28)
InChIKey
BUCUIOIOCDJOAV-UHFFFAOYSA-N
Compound name
8-N-benzyl-6-N,6-N-dimethyl-9-[(4-methylphenyl)methyl]-2-(trifluoromethyl)purine-6,8-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

440.19363 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 441.20091 207.5
[M+Na]+ 463.18285 217.1
[M-H]- 439.18635 211.5
[M+NH4]+ 458.22745 214.4
[M+K]+ 479.15679 208.9
[M+H-H2O]+ 423.19089 192.6
[M+HCOO]- 485.19183 224.0
[M+CH3COO]- 499.20748 215.3
[M+Na-2H]- 461.16830 210.3
[M]+ 440.19308 208.2
[M]- 440.19418 208.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.