CID 15986981

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

Structural Information

Molecular Formula
C25H37N7O3S
SMILES
CCN(CCO)C(=O)CN1CCN(CC1)C2=NC(=NC(=C2)NC3=CC=C(C=C3)N4CCOCC4)SC
InChI
InChI=1S/C25H37N7O3S/c1-3-30(12-15-33)24(34)19-29-8-10-32(11-9-29)23-18-22(27-25(28-23)36-2)26-20-4-6-21(7-5-20)31-13-16-35-17-14-31/h4-7,18,33H,3,8-17,19H2,1-2H3,(H,26,27,28)
InChIKey
GFORYVBUXQOAOP-UHFFFAOYSA-N
Compound name
N-ethyl-N-(2-hydroxyethyl)-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

515.2679 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 516.27518 221.8
[M+Na]+ 538.25712 221.7
[M-H]- 514.26062 225.9
[M+NH4]+ 533.30172 218.5
[M+K]+ 554.23106 216.4
[M+H-H2O]+ 498.26516 207.9
[M+HCOO]- 560.26610 225.1
[M+CH3COO]- 574.28175 224.2
[M+Na-2H]- 536.24257 219.3
[M]+ 515.26735 218.5
[M]- 515.26845 218.5
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.