CID 15987077

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

Structural Information

Molecular Formula
C26H40N8O2S
SMILES
CN(C)CCN(C)C(=O)CN1CCN(CC1)C2=NC(=NC(=C2)NC3=CC=C(C=C3)N4CCOCC4)SC
InChI
InChI=1S/C26H40N8O2S/c1-30(2)9-10-31(3)25(35)20-32-11-13-34(14-12-32)24-19-23(28-26(29-24)37-4)27-21-5-7-22(8-6-21)33-15-17-36-18-16-33/h5-8,19H,9-18,20H2,1-4H3,(H,27,28,29)
InChIKey
KTUIUEOPNHXUJM-UHFFFAOYSA-N
Compound name
N-[2-(dimethylamino)ethyl]-N-methyl-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

528.2995 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 529.30678 226.7
[M+Na]+ 551.28872 226.2
[M-H]- 527.29222 233.3
[M+NH4]+ 546.33332 223.9
[M+K]+ 567.26266 222.0
[M+H-H2O]+ 511.29676 212.1
[M+HCOO]- 573.29770 232.3
[M+CH3COO]- 587.31335 257.9
[M+Na-2H]- 549.27417 224.3
[M]+ 528.29895 224.7
[M]- 528.30005 224.7
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.