CID 4138917

N-(3-chlorophenyl)-1-(2,4-dimethylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine

Structural Information

Molecular Formula
C19H16ClN5
SMILES
CC1=CC(=C(C=C1)N2C3=NC=NC(=C3C=N2)NC4=CC(=CC=C4)Cl)C
InChI
InChI=1S/C19H16ClN5/c1-12-6-7-17(13(2)8-12)25-19-16(10-23-25)18(21-11-22-19)24-15-5-3-4-14(20)9-15/h3-11H,1-2H3,(H,21,22,24)
InChIKey
DQXPZXWVIMUDAF-UHFFFAOYSA-N
Compound name
N-(3-chlorophenyl)-1-(2,4-dimethylphenyl)pyrazolo[3,4-d]pyrimidin-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

349.10944 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 350.11672 183.5
[M+Na]+ 372.09866 195.9
[M-H]- 348.10216 189.9
[M+NH4]+ 367.14326 194.7
[M+K]+ 388.07260 186.9
[M+H-H2O]+ 332.10670 171.8
[M+HCOO]- 394.10764 200.0
[M+CH3COO]- 408.12329 194.2
[M+Na-2H]- 370.08411 188.4
[M]+ 349.10889 188.0
[M]- 349.10999 188.0
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