CID 1315339

N-(4-{[1-(2,4-dimethylphenyl)-1h-pyrazolo[3,4-d]pyrimidin-4-yl]amino}phenyl)acetamide

Structural Information

Molecular Formula
C21H20N6O
SMILES
CC1=CC(=C(C=C1)N2C3=NC=NC(=C3C=N2)NC4=CC=C(C=C4)NC(=O)C)C
InChI
InChI=1S/C21H20N6O/c1-13-4-9-19(14(2)10-13)27-21-18(11-24-27)20(22-12-23-21)26-17-7-5-16(6-8-17)25-15(3)28/h4-12H,1-3H3,(H,25,28)(H,22,23,26)
InChIKey
DBEPZYVVPBSYJU-UHFFFAOYSA-N
Compound name
N-[4-[[1-(2,4-dimethylphenyl)pyrazolo[3,4-d]pyrimidin-4-yl]amino]phenyl]acetamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

1
Patents

372.16986 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.17714 190.8
[M+Na]+ 395.15908 200.5
[M-H]- 371.16258 197.7
[M+NH4]+ 390.20368 199.7
[M+K]+ 411.13302 193.1
[M+H-H2O]+ 355.16712 178.9
[M+HCOO]- 417.16806 211.8
[M+CH3COO]- 431.18371 200.5
[M+Na-2H]- 393.14453 195.3
[M]+ 372.16931 193.3
[M]- 372.17041 193.3
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