CID 58223272

(r)-3-(4-phenoxyphenyl)-1-(piperidin-3-yl)-1h-pyrazolo[3,4-d]pyrimidin-4-amine

Structural Information

Molecular Formula
C22H22N6O
SMILES
C1C[C@H](CNC1)N2C3=NC=NC(=C3C(=N2)C4=CC=C(C=C4)OC5=CC=CC=C5)N
InChI
InChI=1S/C22H22N6O/c23-21-19-20(15-8-10-18(11-9-15)29-17-6-2-1-3-7-17)27-28(22(19)26-14-25-21)16-5-4-12-24-13-16/h1-3,6-11,14,16,24H,4-5,12-13H2,(H2,23,25,26)/t16-/m1/s1
InChIKey
GPSQYTDPBDNDGI-MRXNPFEDSA-N
Compound name
3-(4-phenoxyphenyl)-1-[(3R)-piperidin-3-yl]pyrazolo[3,4-d]pyrimidin-4-amine
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

4
References

197
Patents

386.18552 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.19280 191.6
[M+Na]+ 409.17474 198.5
[M-H]- 385.17824 196.9
[M+NH4]+ 404.21934 196.7
[M+K]+ 425.14868 189.3
[M+H-H2O]+ 369.18278 178.0
[M+HCOO]- 431.18372 205.4
[M+CH3COO]- 445.19937 198.6
[M+Na-2H]- 407.16019 194.6
[M]+ 386.18497 186.8
[M]- 386.18607 186.8
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