CID 445950

(2s)-1-[4-({6-[(2,6-difluorophenyl)amino]pyrimidin-4-yl}amino)phenoxy]-3-(dimethylamino)propan-2-ol

Structural Information

Molecular Formula
C21H23F2N5O2
SMILES
CN(C)C[C@@H](COC1=CC=C(C=C1)NC2=CC(=NC=N2)NC3=C(C=CC=C3F)F)O
InChI
InChI=1S/C21H23F2N5O2/c1-28(2)11-15(29)12-30-16-8-6-14(7-9-16)26-19-10-20(25-13-24-19)27-21-17(22)4-3-5-18(21)23/h3-10,13,15,29H,11-12H2,1-2H3,(H2,24,25,26,27)/t15-/m0/s1
InChIKey
ZVSBKYYVBCKDBO-HNNXBMFYSA-N
Compound name
(2S)-1-[4-[[6-(2,6-difluoroanilino)pyrimidin-4-yl]amino]phenoxy]-3-(dimethylamino)propan-2-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

415.18198 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 416.18926 197.4
[M+Na]+ 438.17120 202.4
[M-H]- 414.17470 201.8
[M+NH4]+ 433.21580 203.5
[M+K]+ 454.14514 197.2
[M+H-H2O]+ 398.17924 183.6
[M+HCOO]- 460.18018 217.2
[M+CH3COO]- 474.19583 235.2
[M+Na-2H]- 436.15665 199.9
[M]+ 415.18143 196.3
[M]- 415.18253 196.3
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