CID 15987247

2-[4-[2-methylsulfanyl-6-(4-morpholinoanilino)pyrimidin-4-yl]piperazin-1-yl]-n-(3-pyrrolidin-1-ylpropyl)acetamide

Structural Information

Molecular Formula
C28H42N8O2S
SMILES
CSC1=NC(=CC(=N1)N2CCN(CC2)CC(=O)NCCCN3CCCC3)NC4=CC=C(C=C4)N5CCOCC5
InChI
InChI=1S/C28H42N8O2S/c1-39-28-31-25(30-23-5-7-24(8-6-23)35-17-19-38-20-18-35)21-26(32-28)36-15-13-34(14-16-36)22-27(37)29-9-4-12-33-10-2-3-11-33/h5-8,21H,2-4,9-20,22H2,1H3,(H,29,37)(H,30,31,32)
InChIKey
UQPIURWRWBWGOT-UHFFFAOYSA-N
Compound name
2-[4-[2-methylsulfanyl-6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazin-1-yl]-N-(3-pyrrolidin-1-ylpropyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

554.3151 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 555.32238 227.1
[M+Na]+ 577.30432 225.8
[M-H]- 553.30782 232.6
[M+NH4]+ 572.34892 222.5
[M+K]+ 593.27826 219.0
[M+H-H2O]+ 537.31236 212.7
[M+HCOO]- 599.31330 228.6
[M+CH3COO]- 613.32895 228.3
[M+Na-2H]- 575.28977 221.4
[M]+ 554.31455 220.4
[M]- 554.31565 220.4
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.