CID 16728948

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

Structural Information

Molecular Formula
C26H38N8O2S
SMILES
CSC1=NC(=CC(=N1)N2CCN(CC2)CC(=O)N3CCC(CC3)N)NC4=CC=C(C=C4)N5CCOCC5
InChI
InChI=1S/C26H38N8O2S/c1-37-26-29-23(28-21-2-4-22(5-3-21)32-14-16-36-17-15-32)18-24(30-26)33-12-10-31(11-13-33)19-25(35)34-8-6-20(27)7-9-34/h2-5,18,20H,6-17,19,27H2,1H3,(H,28,29,30)
InChIKey
XLQANFRDFUSHAY-UHFFFAOYSA-N
Compound name
1-(4-aminopiperidin-1-yl)-2-[4-[2-methylsulfanyl-6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

526.2838 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 527.29108 224.8
[M+Na]+ 549.27302 224.3
[M-H]- 525.27652 229.3
[M+NH4]+ 544.31762 219.1
[M+K]+ 565.24696 216.9
[M+H-H2O]+ 509.28106 209.7
[M+HCOO]- 571.28200 223.8
[M+CH3COO]- 585.29765 225.7
[M+Na-2H]- 547.25847 220.4
[M]+ 526.28325 214.5
[M]- 526.28435 214.5
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.