CID 57940724

Dasatinib dimeric impurity

Structural Information

Molecular Formula
C36H34Cl2N12O2S2
SMILES
CC1=C(C(=CC=C1)Cl)NC(=O)C2=CN=C(S2)NC3=CC(=NC(=N3)C)N4CCN(CC4)C5=NC(=NC(=C5)NC6=NC=C(S6)C(=O)NC7=C(C=CC=C7Cl)C)C
InChI
InChI=1S/C36H34Cl2N12O2S2/c1-19-7-5-9-23(37)31(19)47-33(51)25-17-39-35(53-25)45-27-15-29(43-21(3)41-27)49-11-13-50(14-12-49)30-16-28(42-22(4)44-30)46-36-40-18-26(54-36)34(52)48-32-20(2)8-6-10-24(32)38/h5-10,15-18H,11-14H2,1-4H3,(H,47,51)(H,48,52)(H,39,41,43,45)(H,40,42,44,46)
InChIKey
QBKZXQDFDIASAL-UHFFFAOYSA-N
Compound name
N-(2-chloro-6-methylphenyl)-2-[[6-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

4
Patents

800.1746 Da
Monoisotopic Mass

8.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 801.18188 261.0
[M+Na]+ 823.16382 276.4
[M+NH4]+ 818.20842 263.6
[M+K]+ 839.13776 269.3
[M-H]- 799.16732 271.8
[M+Na-2H]- 821.14927 272.4
[M]+ 800.17405 267.3
[M]- 800.17515 267.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe