CID 1542116

4-[4-(5-chloro-2-methoxybenzyl)piperazin-1-yl]-1-(4-methylbenzyl)-1h-pyrazolo[3,4-d]pyrimidine

Structural Information

Molecular Formula
C25H27ClN6O
SMILES
CC1=CC=C(C=C1)CN2C3=C(C=N2)C(=NC=N3)N4CCN(CC4)CC5=C(C=CC(=C5)Cl)OC
InChI
InChI=1S/C25H27ClN6O/c1-18-3-5-19(6-4-18)15-32-25-22(14-29-32)24(27-17-28-25)31-11-9-30(10-12-31)16-20-13-21(26)7-8-23(20)33-2/h3-8,13-14,17H,9-12,15-16H2,1-2H3
InChIKey
LDTRTTUWCVCWPU-UHFFFAOYSA-N
Compound name
4-[4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl]-1-[(4-methylphenyl)methyl]pyrazolo[3,4-d]pyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

462.19348 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 463.20076 214.8
[M+Na]+ 485.18270 233.4
[M+NH4]+ 480.22730 221.3
[M+K]+ 501.15664 224.9
[M-H]- 461.18620 221.0
[M+Na-2H]- 483.16815 224.3
[M]+ 462.19293 219.7
[M]- 462.19403 219.7
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.

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No patent data available for this compound.