CID 24936203

Chembl5193579

Structural Information

Molecular Formula
C22H17Cl2N7
SMILES
CC1=NN(C2=NC(=NC(=C12)C3=C(N(N=C3C)C4=CC=CC=C4)Cl)N)C5=CC(=CC=C5)Cl
InChI
InChI=1S/C22H17Cl2N7/c1-12-17(20(24)30(28-12)15-8-4-3-5-9-15)19-18-13(2)29-31(21(18)27-22(25)26-19)16-10-6-7-14(23)11-16/h3-11H,1-2H3,(H2,25,26,27)
InChIKey
MXLVSTAYRFVNJJ-UHFFFAOYSA-N
Compound name
4-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-1-(3-chlorophenyl)-3-methylpyrazolo[3,4-d]pyrimidin-6-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

449.09225 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 450.09953 208.2
[M+Na]+ 472.08147 222.4
[M-H]- 448.08497 215.1
[M+NH4]+ 467.12607 214.8
[M+K]+ 488.05541 211.9
[M+H-H2O]+ 432.08951 194.8
[M+HCOO]- 494.09045 216.7
[M+CH3COO]- 508.10610 216.7
[M+Na-2H]- 470.06692 205.9
[M]+ 449.09170 214.2
[M]- 449.09280 214.2
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.