CID 24938903

1h-pyrazolo[3,4-d]pyrimidin-6-amine, 4-(5-chloro-3-methyl-1-phenyl-1h-pyrazol-4-yl)-3-methyl-1-phenyl-

Structural Information

Molecular Formula
C22H18ClN7
SMILES
CC1=NN(C2=NC(=NC(=C12)C3=C(N(N=C3C)C4=CC=CC=C4)Cl)N)C5=CC=CC=C5
InChI
InChI=1S/C22H18ClN7/c1-13-17(20(23)29(27-13)15-9-5-3-6-10-15)19-18-14(2)28-30(16-11-7-4-8-12-16)21(18)26-22(24)25-19/h3-12H,1-2H3,(H2,24,25,26)
InChIKey
AJCXSHQUPPGHQR-UHFFFAOYSA-N
Compound name
4-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-3-methyl-1-phenylpyrazolo[3,4-d]pyrimidin-6-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

415.13123 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.13851 201.7
[M+Na]+ 438.12045 215.1
[M-H]- 414.12395 209.4
[M+NH4]+ 433.16505 209.0
[M+K]+ 454.09439 204.8
[M+H-H2O]+ 398.12849 188.6
[M+HCOO]- 460.12943 215.5
[M+CH3COO]- 474.14508 210.9
[M+Na-2H]- 436.10590 201.1
[M]+ 415.13068 206.2
[M]- 415.13178 206.2
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

No patent data available for this compound.