CID 164889473

Hpk1-in-32

Structural Information

Molecular Formula
C28H37FN8O2
SMILES
CC1=CC(=CC(=C1C(=O)NCCN2CC[C@H](C2)F)C)C3=CN=C(C(=N3)OC4=CN(N=C4)C5CCN(CC5)C)N
InChI
InChI=1S/C28H37FN8O2/c1-18-12-20(13-19(2)25(18)27(38)31-7-11-36-10-4-21(29)16-36)24-15-32-26(30)28(34-24)39-23-14-33-37(17-23)22-5-8-35(3)9-6-22/h12-15,17,21-22H,4-11,16H2,1-3H3,(H2,30,32)(H,31,38)/t21-/m1/s1
InChIKey
IGTYEXMPMYGLTR-OAQYLSRUSA-N
Compound name
4-[5-amino-6-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]oxypyrazin-2-yl]-N-[2-[(3R)-3-fluoropyrrolidin-1-yl]ethyl]-2,6-dimethylbenzamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

12
Patents

536.30237 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 537.30965 230.3
[M+Na]+ 559.29159 233.9
[M-H]- 535.29509 237.3
[M+NH4]+ 554.33619 229.7
[M+K]+ 575.26553 226.0
[M+H-H2O]+ 519.29963 215.4
[M+HCOO]- 581.30057 239.9
[M+CH3COO]- 595.31622 233.9
[M+Na-2H]- 557.27704 220.9
[M]+ 536.30182 225.7
[M]- 536.30292 225.7
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.