CID 15987336

2-[4-[2-methylsulfanyl-6-(4-morpholinoanilino)pyrimidin-4-yl]piperazin-1-yl]-1-morpholino-ethanone

Structural Information

Molecular Formula
C25H35N7O3S
SMILES
CSC1=NC(=CC(=N1)N2CCN(CC2)CC(=O)N3CCOCC3)NC4=CC=C(C=C4)N5CCOCC5
InChI
InChI=1S/C25H35N7O3S/c1-36-25-27-22(26-20-2-4-21(5-3-20)30-10-14-34-15-11-30)18-23(28-25)31-8-6-29(7-9-31)19-24(33)32-12-16-35-17-13-32/h2-5,18H,6-17,19H2,1H3,(H,26,27,28)
InChIKey
XUYMTJRKBWJLHE-UHFFFAOYSA-N
Compound name
2-[4-[2-methylsulfanyl-6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazin-1-yl]-1-morpholin-4-ylethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

513.2522 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 514.25948 222.2
[M+Na]+ 536.24142 222.2
[M-H]- 512.24492 227.6
[M+NH4]+ 531.28602 215.9
[M+K]+ 552.21536 216.8
[M+H-H2O]+ 496.24946 206.8
[M+HCOO]- 558.25040 220.4
[M+CH3COO]- 572.26605 223.7
[M+Na-2H]- 534.22687 218.3
[M]+ 513.25165 214.1
[M]- 513.25275 214.1
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.