CID 75529975

1245157-85-0

Structural Information

Molecular Formula
C24H28ClN7O3S
SMILES
CC1=C(C(=CC=C1)Cl)NC(=O)C2=CN=C(S2)NC3=CC(=NC(=N3)C)N4CCN(CC4)CCOC(=O)C
InChI
InChI=1S/C24H28ClN7O3S/c1-15-5-4-6-18(25)22(15)30-23(34)19-14-26-24(36-19)29-20-13-21(28-16(2)27-20)32-9-7-31(8-10-32)11-12-35-17(3)33/h4-6,13-14H,7-12H2,1-3H3,(H,30,34)(H,26,27,28,29)
InChIKey
DUDJNQNGJZMKQN-UHFFFAOYSA-N
Compound name
2-[4-[6-[[5-[(2-chloro-6-methylphenyl)carbamoyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]ethyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

529.16626 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 530.17354 221.6
[M+Na]+ 552.15548 233.3
[M+NH4]+ 547.20008 225.2
[M+K]+ 568.12942 227.2
[M-H]- 528.15898 226.2
[M+Na-2H]- 550.14093 228.0
[M]+ 529.16571 224.9
[M]- 529.16681 224.9
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

No patent data available for this compound.