CID 4415564

N-(5-chloro-2-methoxyphenyl)-1-(4-chlorophenyl)-1h-pyrazolo[3,4-d]pyrimidin-4-amine

Structural Information

Molecular Formula
C18H13Cl2N5O
SMILES
COC1=C(C=C(C=C1)Cl)NC2=C3C=NN(C3=NC=N2)C4=CC=C(C=C4)Cl
InChI
InChI=1S/C18H13Cl2N5O/c1-26-16-7-4-12(20)8-15(16)24-17-14-9-23-25(18(14)22-10-21-17)13-5-2-11(19)3-6-13/h2-10H,1H3,(H,21,22,24)
InChIKey
RFEQWCYGZRNGLW-UHFFFAOYSA-N
Compound name
N-(5-chloro-2-methoxyphenyl)-1-(4-chlorophenyl)pyrazolo[3,4-d]pyrimidin-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

1
Patents

385.0497 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 386.05698 186.5
[M+Na]+ 408.03892 199.1
[M-H]- 384.04242 192.0
[M+NH4]+ 403.08352 196.5
[M+K]+ 424.01286 190.5
[M+H-H2O]+ 368.04696 174.7
[M+HCOO]- 430.04790 198.1
[M+CH3COO]- 444.06355 196.5
[M+Na-2H]- 406.02437 191.1
[M]+ 385.04915 193.0
[M]- 385.05025 193.0
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