CID 1542107

1-(4-chlorobenzyl)-4-(4-cyclopentylpiperazin-1-yl)-1h-pyrazolo[3,4-d]pyrimidine

Structural Information

Molecular Formula
C21H25ClN6
SMILES
C1CCC(C1)N2CCN(CC2)C3=NC=NC4=C3C=NN4CC5=CC=C(C=C5)Cl
InChI
InChI=1S/C21H25ClN6/c22-17-7-5-16(6-8-17)14-28-21-19(13-25-28)20(23-15-24-21)27-11-9-26(10-12-27)18-3-1-2-4-18/h5-8,13,15,18H,1-4,9-12,14H2
InChIKey
GHWVQIGPOUVENW-UHFFFAOYSA-N
Compound name
1-[(4-chlorophenyl)methyl]-4-(4-cyclopentylpiperazin-1-yl)pyrazolo[3,4-d]pyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

396.18292 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.19020 196.3
[M+Na]+ 419.17214 203.4
[M-H]- 395.17564 201.2
[M+NH4]+ 414.21674 203.5
[M+K]+ 435.14608 194.8
[M+H-H2O]+ 379.18018 181.5
[M+HCOO]- 441.18112 203.2
[M+CH3COO]- 455.19677 203.0
[M+Na-2H]- 417.15759 193.0
[M]+ 396.18237 193.5
[M]- 396.18347 193.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.