CID 68165256

Brigatinib

Structural Information

Molecular Formula
C29H39ClN7O2P
SMILES
CN1CCN(CC1)C2CCN(CC2)C3=CC(=C(C=C3)NC4=NC=C(C(=N4)NC5=CC=CC=C5P(=O)(C)C)Cl)OC
InChI
InChI=1S/C29H39ClN7O2P/c1-35-15-17-37(18-16-35)21-11-13-36(14-12-21)22-9-10-24(26(19-22)39-2)33-29-31-20-23(30)28(34-29)32-25-7-5-6-8-27(25)40(3,4)38/h5-10,19-21H,11-18H2,1-4H3,(H2,31,32,33,34)
InChIKey
AILRADAXUVEEIR-UHFFFAOYSA-N
Compound name
5-chloro-4-N-(2-dimethylphosphorylphenyl)-2-N-[2-methoxy-4-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]phenyl]pyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
7
Annotation Hits

249
References

8922
Patents

583.25916 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 584.26644 242.3
[M+Na]+ 606.24838 243.3
[M-H]- 582.25188 247.8
[M+NH4]+ 601.29298 237.9
[M+K]+ 622.22232 235.6
[M+H-H2O]+ 566.25642 223.1
[M+HCOO]- 628.25736 249.9
[M+CH3COO]- 642.27301 262.1
[M+Na-2H]- 604.23383 236.9
[M]+ 583.25861 237.2
[M]- 583.25971 237.2
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

patents stripe