CID 15987167

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

Structural Information

Molecular Formula
C25H35N7O2S
SMILES
CSC1=NC(=CC(=N1)N2CCN(CC2)CC(=O)NCC3CC3)NC4=CC=C(C=C4)N5CCOCC5
InChI
InChI=1S/C25H35N7O2S/c1-35-25-28-22(27-20-4-6-21(7-5-20)31-12-14-34-15-13-31)16-23(29-25)32-10-8-30(9-11-32)18-24(33)26-17-19-2-3-19/h4-7,16,19H,2-3,8-15,17-18H2,1H3,(H,26,33)(H,27,28,29)
InChIKey
WBPPVECJFSMXMP-UHFFFAOYSA-N
Compound name
N-(cyclopropylmethyl)-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

497.2573 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 498.26458 220.4
[M+Na]+ 520.24652 223.0
[M-H]- 496.25002 227.3
[M+NH4]+ 515.29112 214.1
[M+K]+ 536.22046 215.6
[M+H-H2O]+ 480.25456 207.4
[M+HCOO]- 542.25550 226.2
[M+CH3COO]- 556.27115 223.1
[M+Na-2H]- 518.23197 218.2
[M]+ 497.25675 217.3
[M]- 497.25785 217.3
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.