CID 11518331

4-[[5-(2-aminothiazol-5-yl)-4-[4-[(e)-2-cyanovinyl]-2,6-dimethyl-anilino]pyrimidin-2-yl]amino]benzonitrile

Structural Information

Molecular Formula
C25H20N8S
SMILES
CC1=CC(=CC(=C1NC2=NC(=NC=C2C3=CN=C(S3)N)NC4=CC=C(C=C4)C#N)C)/C=C/C#N
InChI
InChI=1S/C25H20N8S/c1-15-10-18(4-3-9-26)11-16(2)22(15)32-23-20(21-14-29-24(28)34-21)13-30-25(33-23)31-19-7-5-17(12-27)6-8-19/h3-8,10-11,13-14H,1-2H3,(H2,28,29)(H2,30,31,32,33)/b4-3+
InChIKey
VJZXTNUKMWFJQM-ONEGZZNKSA-N
Compound name
4-[[5-(2-amino-1,3-thiazol-5-yl)-4-[4-[(E)-2-cyanoethenyl]-2,6-dimethylanilino]pyrimidin-2-yl]amino]benzonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

464.15317 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 465.16045 217.3
[M+Na]+ 487.14239 226.5
[M-H]- 463.14589 220.4
[M+NH4]+ 482.18699 219.8
[M+K]+ 503.11633 217.7
[M+H-H2O]+ 447.15043 197.4
[M+HCOO]- 509.15137 223.8
[M+CH3COO]- 523.16702 219.2
[M+Na-2H]- 485.12784 212.7
[M]+ 464.15262 208.2
[M]- 464.15372 208.2
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.