CID 15987248

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

Structural Information

Molecular Formula
C28H42N8O3S
SMILES
CSC1=NC(=CC(=N1)N2CCN(CC2)CC(=O)NCCCN3CCOCC3)NC4=CC=C(C=C4)N5CCOCC5
InChI
InChI=1S/C28H42N8O3S/c1-40-28-31-25(30-23-3-5-24(6-4-23)35-15-19-39-20-16-35)21-26(32-28)36-11-9-34(10-12-36)22-27(37)29-7-2-8-33-13-17-38-18-14-33/h3-6,21H,2,7-20,22H2,1H3,(H,29,37)(H,30,31,32)
InChIKey
RKDUBMNANOCHSE-UHFFFAOYSA-N
Compound name
2-[4-[2-methylsulfanyl-6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazin-1-yl]-N-(3-morpholin-4-ylpropyl)acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

570.31006 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 571.31734 232.8
[M+Na]+ 593.29928 230.6
[M-H]- 569.30278 237.7
[M+NH4]+ 588.34388 224.0
[M+K]+ 609.27322 224.8
[M+H-H2O]+ 553.30732 217.0
[M+HCOO]- 615.30826 231.2
[M+CH3COO]- 629.32391 232.8
[M+Na-2H]- 591.28473 229.4
[M]+ 570.30951 225.2
[M]- 570.31061 225.2
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.