CID 3011489

Chembl83909

Structural Information

Molecular Formula
C26H25N7S
SMILES
CC1=C(SC=C1)C(C2=CC=CC=N2)N3CCN(CC3)C4=NC=NC5=C4C=NN5C6=CC=CC=C6
InChI
InChI=1S/C26H25N7S/c1-19-10-16-34-24(19)23(22-9-5-6-11-27-22)31-12-14-32(15-13-31)25-21-17-30-33(26(21)29-18-28-25)20-7-3-2-4-8-20/h2-11,16-18,23H,12-15H2,1H3
InChIKey
BGTMHROUQRIMRY-UHFFFAOYSA-N
Compound name
4-[4-[(3-methylthiophen-2-yl)-pyridin-2-ylmethyl]piperazin-1-yl]-1-phenylpyrazolo[3,4-d]pyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

467.1892 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 468.19648 207.7
[M+Na]+ 490.17842 216.5
[M-H]- 466.18192 216.1
[M+NH4]+ 485.22302 210.9
[M+K]+ 506.15236 207.0
[M+H-H2O]+ 450.18646 194.9
[M+HCOO]- 512.18740 215.7
[M+CH3COO]- 526.20305 214.2
[M+Na-2H]- 488.16387 204.2
[M]+ 467.18865 207.5
[M]- 467.18975 207.5
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.