CID 11669748

4-[[5-(3-amino-2-pyridyl)-4-[4-[(e)-2-cyanovinyl]-2,6-dimethyl-anilino]pyrimidin-2-yl]amino]benzonitrile

Structural Information

Molecular Formula
C27H22N8
SMILES
CC1=CC(=CC(=C1NC2=NC(=NC=C2C3=C(C=CC=N3)N)NC4=CC=C(C=C4)C#N)C)/C=C/C#N
InChI
InChI=1S/C27H22N8/c1-17-13-20(5-3-11-28)14-18(2)24(17)34-26-22(25-23(30)6-4-12-31-25)16-32-27(35-26)33-21-9-7-19(15-29)8-10-21/h3-10,12-14,16H,30H2,1-2H3,(H2,32,33,34,35)/b5-3+
InChIKey
OSHSBWBPDLTENH-HWKANZROSA-N
Compound name
4-[[5-(3-amino-2-pyridinyl)-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

458.19675 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.20403 215.6
[M+Na]+ 481.18597 223.5
[M-H]- 457.18947 217.1
[M+NH4]+ 476.23057 216.0
[M+K]+ 497.15991 214.0
[M+H-H2O]+ 441.19401 194.4
[M+HCOO]- 503.19495 224.1
[M+CH3COO]- 517.21060 216.8
[M+Na-2H]- 479.17142 213.1
[M]+ 458.19620 204.4
[M]- 458.19730 204.4
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

No patent data available for this compound.