CID 57940724

910297-61-9

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 251.3
[M+Na]+ 823.16382 258.3
[M-H]- 799.16732 264.2
[M+NH4]+ 818.20842 241.9
[M+K]+ 839.13776 248.7
[M+H-H2O]+ 783.17186 241.1
[M+HCOO]- 845.17280 248.5
[M+CH3COO]- 859.18845 253.3
[M+Na-2H]- 821.14927 248.9
[M]+ 800.17405 257.4
[M]- 800.17515 257.4
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