CID 4878

Src kinase inhibitor pp2

Structural Information

Molecular Formula
C15H16ClN5
SMILES
CC(C)(C)N1C2=NC=NC(=C2C(=N1)C3=CC=C(C=C3)Cl)N
InChI
InChI=1S/C15H16ClN5/c1-15(2,3)21-14-11(13(17)18-8-19-14)12(20-21)9-4-6-10(16)7-5-9/h4-8H,1-3H3,(H2,17,18,19)
InChIKey
PBBRWFOVCUAONR-UHFFFAOYSA-N
Compound name
1-tert-butyl-3-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-amine
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

700
References

886
Patents

301.10944 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 302.11672 173.4
[M+Na]+ 324.09866 185.9
[M-H]- 300.10216 176.5
[M+NH4]+ 319.14326 187.0
[M+K]+ 340.07260 178.6
[M+H-H2O]+ 284.10670 164.0
[M+HCOO]- 346.10764 187.8
[M+CH3COO]- 360.12329 184.6
[M+Na-2H]- 322.08411 178.6
[M]+ 301.10889 177.0
[M]- 301.10999 177.0
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