CID 457342

Chembl23963

Structural Information

Molecular Formula
C17H17F3N6O
SMILES
CC1=C2C(=NC(=NC2=NC=C1CNC3=CC(=CC(=C3)C(F)(F)F)OC)N)N
InChI
InChI=1S/C17H17F3N6O/c1-8-9(7-24-15-13(8)14(21)25-16(22)26-15)6-23-11-3-10(17(18,19)20)4-12(5-11)27-2/h3-5,7,23H,6H2,1-2H3,(H4,21,22,24,25,26)
InChIKey
FLPMIYWQXAHVEM-UHFFFAOYSA-N
Compound name
6-[[3-methoxy-5-(trifluoromethyl)anilino]methyl]-5-methylpyrido[2,3-d]pyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

6
Patents

378.1416 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.14888 191.3
[M+Na]+ 401.13082 201.5
[M-H]- 377.13432 191.4
[M+NH4]+ 396.17542 199.5
[M+K]+ 417.10476 194.5
[M+H-H2O]+ 361.13886 178.5
[M+HCOO]- 423.13980 207.3
[M+CH3COO]- 437.15545 228.1
[M+Na-2H]- 399.11627 195.2
[M]+ 378.14105 187.8
[M]- 378.14215 187.8
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

patents stripe