CID 15987078

N-(2-diethylaminoethyl)-n-methyl-2-[4-[2-methylsulfanyl-6-(4-morpholinoanilino)pyrimidin-4-yl]piperazin-1-yl]acetamide

Structural Information

Molecular Formula
C28H44N8O2S
SMILES
CCN(CC)CCN(C)C(=O)CN1CCN(CC1)C2=NC(=NC(=C2)NC3=CC=C(C=C3)N4CCOCC4)SC
InChI
InChI=1S/C28H44N8O2S/c1-5-33(6-2)12-11-32(3)27(37)22-34-13-15-36(16-14-34)26-21-25(30-28(31-26)39-4)29-23-7-9-24(10-8-23)35-17-19-38-20-18-35/h7-10,21H,5-6,11-20,22H2,1-4H3,(H,29,30,31)
InChIKey
XATJECJDZFXZDB-UHFFFAOYSA-N
Compound name
N-[2-(diethylamino)ethyl]-N-methyl-2-[4-[2-methylsulfanyl-6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazin-1-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

556.3308 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 557.33808 234.0
[M+Na]+ 579.32002 232.5
[M-H]- 555.32352 240.2
[M+NH4]+ 574.36462 230.0
[M+K]+ 595.29396 228.0
[M+H-H2O]+ 539.32806 219.0
[M+HCOO]- 601.32900 239.0
[M+CH3COO]- 615.34465 263.4
[M+Na-2H]- 577.30547 230.8
[M]+ 556.33025 232.6
[M]- 556.33135 232.6
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.