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

196
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.