CID 1049534

4-[4-(diphenylmethyl)piperazinyl]-1-phenylpyrazolo[5,4-d]pyrimidine

Structural Information

Molecular Formula
C28H26N6
SMILES
C1CN(CCN1C2=NC=NC3=C2C=NN3C4=CC=CC=C4)C(C5=CC=CC=C5)C6=CC=CC=C6
InChI
InChI=1S/C28H26N6/c1-4-10-22(11-5-1)26(23-12-6-2-7-13-23)32-16-18-33(19-17-32)27-25-20-31-34(28(25)30-21-29-27)24-14-8-3-9-15-24/h1-15,20-21,26H,16-19H2
InChIKey
NQBUVYWRXKJRRR-UHFFFAOYSA-N
Compound name
4-(4-benzhydrylpiperazin-1-yl)-1-phenylpyrazolo[3,4-d]pyrimidine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

446.2219 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 447.22918 208.9
[M+Na]+ 469.21112 214.0
[M-H]- 445.21462 216.0
[M+NH4]+ 464.25572 209.9
[M+K]+ 485.18506 203.4
[M+H-H2O]+ 429.21916 192.0
[M+HCOO]- 491.22010 219.4
[M+CH3COO]- 505.23575 213.9
[M+Na-2H]- 467.19657 210.4
[M]+ 446.22135 203.8
[M]- 446.22245 203.8
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

patents stripe