CID 15986982

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

Structural Information

Molecular Formula
C25H38N8O2S
SMILES
CN(C)CCNC(=O)CN1CCN(CC1)C2=NC(=NC(=C2)NC3=CC=C(C=C3)N4CCOCC4)SC
InChI
InChI=1S/C25H38N8O2S/c1-30(2)9-8-26-24(34)19-31-10-12-33(13-11-31)23-18-22(28-25(29-23)36-3)27-20-4-6-21(7-5-20)32-14-16-35-17-15-32/h4-7,18H,8-17,19H2,1-3H3,(H,26,34)(H,27,28,29)
InChIKey
HRFNPGIFMAVBNF-UHFFFAOYSA-N
Compound name
N-[2-(dimethylamino)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

514.2838 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 515.29108 222.1
[M+Na]+ 537.27302 222.0
[M-H]- 513.27652 227.5
[M+NH4]+ 532.31762 219.3
[M+K]+ 553.24696 216.6
[M+H-H2O]+ 497.28106 207.8
[M+HCOO]- 559.28200 227.7
[M+CH3COO]- 573.29765 224.8
[M+Na-2H]- 535.25847 220.8
[M]+ 514.28325 218.6
[M]- 514.28435 218.6
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.