CID 15986978

N,n-diethyl-2-[4-[2-methylsulfanyl-6-(4-morpholinoanilino)pyrimidin-4-yl]piperazin-1-yl]acetamide

Structural Information

Molecular Formula
C25H37N7O2S
SMILES
CCN(CC)C(=O)CN1CCN(CC1)C2=NC(=NC(=C2)NC3=CC=C(C=C3)N4CCOCC4)SC
InChI
InChI=1S/C25H37N7O2S/c1-4-30(5-2)24(33)19-29-10-12-32(13-11-29)23-18-22(27-25(28-23)35-3)26-20-6-8-21(9-7-20)31-14-16-34-17-15-31/h6-9,18H,4-5,10-17,19H2,1-3H3,(H,26,27,28)
InChIKey
LNMPOLJYCSSAFP-UHFFFAOYSA-N
Compound name
N,N-diethyl-2-[4-[2-methylsulfanyl-6-(4-morpholin-4-ylanilino)pyrimidin-4-yl]piperazin-1-yl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

499.27295 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 500.28023 220.9
[M+Na]+ 522.26217 221.7
[M-H]- 498.26567 226.3
[M+NH4]+ 517.30677 219.1
[M+K]+ 538.23611 216.2
[M+H-H2O]+ 482.27021 206.7
[M+HCOO]- 544.27115 225.4
[M+CH3COO]- 558.28680 224.1
[M+Na-2H]- 520.24762 218.2
[M]+ 499.27240 218.0
[M]- 499.27350 218.0
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.