CID 60152613

1392429-79-6

Structural Information

Molecular Formula
C28H33F2N7O2S
SMILES
CCCS(=O)(=O)NC1=C(C(=C(C=C1)F)N2C=C(C3=C2C=CC(=N3)N(C)C4CCN(CC4)CC)C5=CN=CN=C5)F
InChI
InChI=1S/C28H33F2N7O2S/c1-4-14-40(38,39)34-23-7-6-22(29)28(26(23)30)37-17-21(19-15-31-18-32-16-19)27-24(37)8-9-25(33-27)35(3)20-10-12-36(5-2)13-11-20/h6-9,15-18,20,34H,4-5,10-14H2,1-3H3
InChIKey
AEJACXAFHXBVHF-UHFFFAOYSA-N
Compound name
N-[3-[5-[(1-ethylpiperidin-4-yl)-methylamino]-3-pyrimidin-5-ylpyrrolo[3,2-b]pyridin-1-yl]-2,4-difluorophenyl]propane-1-sulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

38
Patents

569.23846 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 570.24574 229.7
[M+Na]+ 592.22768 241.0
[M+NH4]+ 587.27228 232.6
[M+K]+ 608.20162 234.6
[M-H]- 568.23118 232.7
[M+Na-2H]- 590.21313 236.2
[M]+ 569.23791 232.3
[M]- 569.23901 232.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe