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

5
References

48
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 202.5
[M+Na]+ 467.21662 203.2
[M-H]- 443.22012 210.6
[M+NH4]+ 462.26122 203.2
[M+K]+ 483.19056 196.7
[M+H-H2O]+ 427.22466 188.2
[M+HCOO]- 489.22560 214.2
[M+CH3COO]- 503.24125 207.2
[M+Na-2H]- 465.20207 202.6
[M]+ 444.22685 193.4
[M]- 444.22795 193.4
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.