CID 124090478

Izencitinib

Structural Information

Molecular Formula
C22H26N8
SMILES
CC1=CC(=NN1)NC2=NC(=C3C=CC=NC3=C2)NC4C[C@H]5CC[C@@H](C4)N5CCC#N
InChI
InChI=1S/C22H26N8/c1-14-10-21(29-28-14)26-20-13-19-18(4-2-8-24-19)22(27-20)25-15-11-16-5-6-17(12-15)30(16)9-3-7-23/h2,4,8,10,13,15-17H,3,5-6,9,11-12H2,1H3,(H3,25,26,27,28,29)/t15?,16-,17+
InChIKey
DADAEARVGOQWHV-ALOPSCKCSA-N
Compound name
3-[(1R,5S)-3-[[7-[(5-methyl-1H-pyrazol-3-yl)amino]-1,6-naphthyridin-5-yl]amino]-8-azabicyclo[3.2.1]octan-8-yl]propanenitrile
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

6
References

138
Patents

402.22806 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.23534 203.6
[M+Na]+ 425.21728 214.7
[M+NH4]+ 420.26188 206.5
[M+K]+ 441.19122 206.9
[M-H]- 401.22078 199.6
[M+Na-2H]- 423.20273 204.5
[M]+ 402.22751 203.0
[M]- 402.22861 203.0
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