CID 15987079

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

Structural Information

Molecular Formula
C27H42N8O2S
SMILES
CCN(CCN(C)C)C(=O)CN1CCN(CC1)C2=NC(=NC(=C2)NC3=CC=C(C=C3)N4CCOCC4)SC
InChI
InChI=1S/C27H42N8O2S/c1-5-33(13-10-31(2)3)26(36)21-32-11-14-35(15-12-32)25-20-24(29-27(30-25)38-4)28-22-6-8-23(9-7-22)34-16-18-37-19-17-34/h6-9,20H,5,10-19,21H2,1-4H3,(H,28,29,30)
InChIKey
WIIXGBUDEYTMTR-UHFFFAOYSA-N
Compound name
N-[2-(dimethylamino)ethyl]-N-ethyl-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

542.3151 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 543.32238 230.3
[M+Na]+ 565.30432 229.4
[M-H]- 541.30782 236.7
[M+NH4]+ 560.34892 227.0
[M+K]+ 581.27826 225.0
[M+H-H2O]+ 525.31236 215.6
[M+HCOO]- 587.31330 235.7
[M+CH3COO]- 601.32895 260.7
[M+Na-2H]- 563.28977 227.6
[M]+ 542.31455 228.7
[M]- 542.31565 228.7
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.