CID 1542113

1-(4-methyl-benzyl)-4-(4-phenethyl-piperazin-1-yl)-1h-pyrazolo[3,4-d]pyrimidine

Structural Information

Molecular Formula
C25H28N6
SMILES
CC1=CC=C(C=C1)CN2C3=C(C=N2)C(=NC=N3)N4CCN(CC4)CCC5=CC=CC=C5
InChI
InChI=1S/C25H28N6/c1-20-7-9-22(10-8-20)18-31-25-23(17-28-31)24(26-19-27-25)30-15-13-29(14-16-30)12-11-21-5-3-2-4-6-21/h2-10,17,19H,11-16,18H2,1H3
InChIKey
VYLFKHSUZROYSZ-UHFFFAOYSA-N
Compound name
1-[(4-methylphenyl)methyl]-4-[4-(2-phenylethyl)piperazin-1-yl]pyrazolo[3,4-d]pyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

0
Patents

412.23755 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.24483 203.9
[M+Na]+ 435.22677 221.5
[M+NH4]+ 430.27137 210.7
[M+K]+ 451.20071 213.1
[M-H]- 411.23027 210.2
[M+Na-2H]- 433.21222 214.4
[M]+ 412.23700 208.4
[M]- 412.23810 208.4
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

No patent data available for this compound.