CID 3011479

Chembl432570

Structural Information

Molecular Formula
C25H28N6
SMILES
CCCN1C2=C(C=N1)C(=NC=N2)N3CCN(CC3)C(C4=CC=CC=C4)C5=CC=CC=C5
InChI
InChI=1S/C25H28N6/c1-2-13-31-25-22(18-28-31)24(26-19-27-25)30-16-14-29(15-17-30)23(20-9-5-3-6-10-20)21-11-7-4-8-12-21/h3-12,18-19,23H,2,13-17H2,1H3
InChIKey
OMTWHMDHHSWHNG-UHFFFAOYSA-N
Compound name
4-(4-benzhydrylpiperazin-1-yl)-1-propylpyrazolo[3,4-d]pyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

412.23755 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 413.24483 203.2
[M+Na]+ 435.22677 208.7
[M-H]- 411.23027 207.7
[M+NH4]+ 430.27137 206.6
[M+K]+ 451.20071 199.4
[M+H-H2O]+ 395.23481 187.6
[M+HCOO]- 457.23575 214.0
[M+CH3COO]- 471.25140 208.9
[M+Na-2H]- 433.21222 204.1
[M]+ 412.23700 200.2
[M]- 412.23810 200.2
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.