CID 5270795

Chembl367969

Structural Information

Molecular Formula
C23H22N6
SMILES
CC1=CC(=CC(=C1NC2=NC(=NC=C2)NC3=CC=C(C=C3)C#N)C)CC(C)C#N
InChI
InChI=1S/C23H22N6/c1-15(13-24)10-19-11-16(2)22(17(3)12-19)28-21-8-9-26-23(29-21)27-20-6-4-18(14-25)5-7-20/h4-9,11-12,15H,10H2,1-3H3,(H2,26,27,28,29)
InChIKey
ZTLXQQJVQGGETN-UHFFFAOYSA-N
Compound name
4-[[4-[4-(2-cyanopropyl)-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

382.19058 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 383.19786 197.8
[M+Na]+ 405.17980 205.7
[M-H]- 381.18330 199.9
[M+NH4]+ 400.22440 202.1
[M+K]+ 421.15374 198.3
[M+H-H2O]+ 365.18784 178.2
[M+HCOO]- 427.18878 207.2
[M+CH3COO]- 441.20443 200.9
[M+Na-2H]- 403.16525 196.2
[M]+ 382.19003 188.3
[M]- 382.19113 188.3
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

No patent data available for this compound.