CID 71479709

Evobrutinib

Structural Information

Molecular Formula
C25H27N5O2
SMILES
C=CC(=O)N1CCC(CC1)CNC2=NC=NC(=C2C3=CC=C(C=C3)OC4=CC=CC=C4)N
InChI
InChI=1S/C25H27N5O2/c1-2-22(31)30-14-12-18(13-15-30)16-27-25-23(24(26)28-17-29-25)19-8-10-21(11-9-19)32-20-6-4-3-5-7-20/h2-11,17-18H,1,12-16H2,(H3,26,27,28,29)
InChIKey
QUIWHXQETADMGN-UHFFFAOYSA-N
Compound name
1-[4-[[[6-amino-5-(4-phenoxyphenyl)pyrimidin-4-yl]amino]methyl]piperidin-1-yl]prop-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

35
References

1946
Patents

429.21646 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 430.22374 207.1
[M+Na]+ 452.20568 220.5
[M+NH4]+ 447.25028 212.4
[M+K]+ 468.17962 212.3
[M-H]- 428.20918 214.2
[M+Na-2H]- 450.19113 216.5
[M]+ 429.21591 210.8
[M]- 429.21701 210.8
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