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

7
Patents

391.14444 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 392.151716 189.7
[M+Na]+ 414.133658 197.3
[M-H]- 390.137164 193.1
[M+NH4]+ 409.178263 192.6
[M+K]+ 430.107598 189.5
[M+H-H2O]+ 374.141700 168.7
[M+HCOO]- 436.142641 201.1
[M+CH3COO]- 450.158291 195.4
[M+Na-2H]- 412.119106 192.3
[M]+ 391.14389142 180.4
[M]- 391.14498858 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