CID 3011469

4-[4-[(4-chlorophenyl)-phenyl-methyl]piperazin-1-yl]-1-phenyl-pyrazolo[3,4-d]pyrimidine

Structural Information

Molecular Formula
C28H25ClN6
SMILES
C1CN(CCN1C2=NC=NC3=C2C=NN3C4=CC=CC=C4)C(C5=CC=CC=C5)C6=CC=C(C=C6)Cl
InChI
InChI=1S/C28H25ClN6/c29-23-13-11-22(12-14-23)26(21-7-3-1-4-8-21)33-15-17-34(18-16-33)27-25-19-32-35(28(25)31-20-30-27)24-9-5-2-6-10-24/h1-14,19-20,26H,15-18H2
InChIKey
UOTXYUQUXXEGBS-UHFFFAOYSA-N
Compound name
4-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]-1-phenylpyrazolo[5,4-d]pyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

480.18292 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 481.19020 215.6
[M+Na]+ 503.17214 222.1
[M-H]- 479.17564 222.6
[M+NH4]+ 498.21674 216.4
[M+K]+ 519.14608 210.8
[M+H-H2O]+ 463.18018 198.2
[M+HCOO]- 525.18112 221.4
[M+CH3COO]- 539.19677 220.4
[M+Na-2H]- 501.15759 215.7
[M]+ 480.18237 213.3
[M]- 480.18347 213.3
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