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 205.4
[M+Na]+ 435.22677 212.3
[M-H]- 411.23027 210.1
[M+NH4]+ 430.27137 209.2
[M+K]+ 451.20071 202.3
[M+H-H2O]+ 395.23481 189.8
[M+HCOO]- 457.23575 217.2
[M+CH3COO]- 471.25140 211.5
[M+Na-2H]- 433.21222 206.3
[M]+ 412.23700 203.3
[M]- 412.23810 203.3
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

No patent data available for this compound.