CID 54589394

2-fluoro-5-[[5-[3-(4-morpholinyl)phenoxy]-2-pyrimidinyl]amino]benzonitrile

Structural Information

Molecular Formula
C21H18FN5O2
SMILES
C1COCCN1C2=CC(=CC=C2)OC3=CN=C(N=C3)NC4=CC(=C(C=C4)F)C#N
InChI
InChI=1S/C21H18FN5O2/c22-20-5-4-16(10-15(20)12-23)26-21-24-13-19(14-25-21)29-18-3-1-2-17(11-18)27-6-8-28-9-7-27/h1-5,10-11,13-14H,6-9H2,(H,24,25,26)
InChIKey
RQBIQZWMNRERQQ-UHFFFAOYSA-N
Compound name
2-fluoro-5-[[5-(3-morpholin-4-ylphenoxy)pyrimidin-2-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

391.14444 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.15172 189.7
[M+Na]+ 414.13366 197.3
[M-H]- 390.13716 193.1
[M+NH4]+ 409.17826 192.6
[M+K]+ 430.10760 189.5
[M+H-H2O]+ 374.14170 168.7
[M+HCOO]- 436.14264 201.1
[M+CH3COO]- 450.15829 195.4
[M+Na-2H]- 412.11911 192.3
[M]+ 391.14389 180.4
[M]- 391.14499 180.4
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

patents stripe