CID 15987251

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

Structural Information

Molecular Formula
C25H35N7O2S2
SMILES
CSC1=NC(=CC(=N1)N2CCN(CC2)CC(=O)N3CCSCC3)NC4=CC=C(C=C4)N5CCOCC5
InChI
InChI=1S/C25H35N7O2S2/c1-35-25-27-22(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)32-12-16-36-17-13-32/h2-5,18H,6-17,19H2,1H3,(H,26,27,28)
InChIKey
STAWCQIDLUPFEG-UHFFFAOYSA-N
Compound name
2-[4-[2-methylsulfanyl-6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazin-1-yl]-1-thiomorpholin-4-ylethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

529.2294 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 530.23668 215.7
[M+Na]+ 552.21862 216.4
[M-H]- 528.22212 219.9
[M+NH4]+ 547.26322 211.1
[M+K]+ 568.19256 208.5
[M+H-H2O]+ 512.22666 202.7
[M+HCOO]- 574.22760 210.8
[M+CH3COO]- 588.24325 217.2
[M+Na-2H]- 550.20407 212.1
[M]+ 529.22885 207.2
[M]- 529.22995 207.2
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.