CID 15986983

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

Structural Information

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

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 543.32238 229.2
[M+Na]+ 565.30432 228.1
[M-H]- 541.30782 234.2
[M+NH4]+ 560.34892 225.3
[M+K]+ 581.27826 222.5
[M+H-H2O]+ 525.31236 214.6
[M+HCOO]- 587.31330 234.1
[M+CH3COO]- 601.32895 257.7
[M+Na-2H]- 563.28977 227.1
[M]+ 542.31455 226.3
[M]- 542.31565 226.3
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

No patent data available for this compound.