CID 5270788

Chembl424781

Structural Information

Molecular Formula
C22H20N6
SMILES
CC1=CC(=CC(=C1NC2=NC(=NC=C2)NC3=CC=C(C=C3)C#N)C)CCC#N
InChI
InChI=1S/C22H20N6/c1-15-12-18(4-3-10-23)13-16(2)21(15)27-20-9-11-25-22(28-20)26-19-7-5-17(14-24)6-8-19/h5-9,11-13H,3-4H2,1-2H3,(H2,25,26,27,28)
InChIKey
FXOGXMVMRGLWIG-UHFFFAOYSA-N
Compound name
4-[[4-[4-(2-cyanoethyl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

25
Patents

368.17496 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.18224 193.6
[M+Na]+ 391.16418 202.1
[M-H]- 367.16768 195.8
[M+NH4]+ 386.20878 198.4
[M+K]+ 407.13812 194.4
[M+H-H2O]+ 351.17222 174.1
[M+HCOO]- 413.17316 203.9
[M+CH3COO]- 427.18881 197.2
[M+Na-2H]- 389.14963 193.1
[M]+ 368.17441 184.4
[M]- 368.17551 184.4
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