CID 90241742

Gsk3326595

Structural Information

Molecular Formula
C24H32N6O3
SMILES
CC(=O)N1CCC(CC1)NC2=NC=NC(=C2)C(=O)NC[C@@H](CN3CCC4=CC=CC=C4C3)O
InChI
InChI=1S/C24H32N6O3/c1-17(31)30-10-7-20(8-11-30)28-23-12-22(26-16-27-23)24(33)25-13-21(32)15-29-9-6-18-4-2-3-5-19(18)14-29/h2-5,12,16,20-21,32H,6-11,13-15H2,1H3,(H,25,33)(H,26,27,28)/t21-/m0/s1
InChIKey
JLCCNYVTIWRPIZ-NRFANRHFSA-N
Compound name
6-[(1-acetylpiperidin-4-yl)amino]-N-[(2S)-3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-hydroxypropyl]pyrimidine-4-carboxamide
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

7
References

377
Patents

452.2536 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 453.26088 208.4
[M+Na]+ 475.24282 217.1
[M+NH4]+ 470.28742 212.0
[M+K]+ 491.21676 212.1
[M-H]- 451.24632 211.4
[M+Na-2H]- 473.22827 212.6
[M]+ 452.25305 209.8
[M]- 452.25415 209.8
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