CID 24936204

Chembl5175649

Structural Information

Molecular Formula
C23H20ClN7
SMILES
CC1=CC=C(C=C1)N2C3=NC(=NC(=C3C(=N2)C)C4=C(N(N=C4C)C5=CC=CC=C5)Cl)N
InChI
InChI=1S/C23H20ClN7/c1-13-9-11-17(12-10-13)31-22-19(15(3)29-31)20(26-23(25)27-22)18-14(2)28-30(21(18)24)16-7-5-4-6-8-16/h4-12H,1-3H3,(H2,25,26,27)
InChIKey
IAZUXLOIRZCALS-UHFFFAOYSA-N
Compound name
4-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-3-methyl-1-(4-methylphenyl)pyrazolo[3,4-d]pyrimidin-6-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

429.14688 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 430.15416 207.5
[M+Na]+ 452.13610 221.4
[M-H]- 428.13960 215.5
[M+NH4]+ 447.18070 214.6
[M+K]+ 468.11004 210.9
[M+H-H2O]+ 412.14414 194.6
[M+HCOO]- 474.14508 221.0
[M+CH3COO]- 488.16073 216.6
[M+Na-2H]- 450.12155 205.6
[M]+ 429.14633 212.8
[M]- 429.14743 212.8
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.