CID 57990869

Xl019

Structural Information

Molecular Formula
C25H28N6O2
SMILES
C1C[C@H](NC1)C(=O)NC2=CC=C(C=C2)C3=NC(=NC=C3)NC4=CC=C(C=C4)N5CCOCC5
InChI
InChI=1S/C25H28N6O2/c32-24(23-2-1-12-26-23)28-19-5-3-18(4-6-19)22-11-13-27-25(30-22)29-20-7-9-21(10-8-20)31-14-16-33-17-15-31/h3-11,13,23,26H,1-2,12,14-17H2,(H,28,32)(H,27,29,30)/t23-/m0/s1
InChIKey
ISOCDPQFIXDIMS-QHCPKHFHSA-N
Compound name
(2S)-N-[4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

9
References

51
Patents

444.2274 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.23468 208.3
[M+Na]+ 467.21662 220.3
[M+NH4]+ 462.26122 213.5
[M+K]+ 483.19056 215.3
[M-H]- 443.22012 217.2
[M+Na-2H]- 465.20207 217.4
[M]+ 444.22685 212.2
[M]- 444.22795 212.2
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