CID 16731225

Aurora b inhibitor 1

Structural Information

Molecular Formula
C25H26ClF2N7O2
SMILES
CC1=CC(=NN1)NC2=CC(=NC(=N2)O[C@H]3CCN(C3)C(=O)C4=C(C=CC(=C4)Cl)F)N5CC(C5)(C6CC6)F
InChI
InChI=1S/C25H26ClF2N7O2/c1-14-8-21(33-32-14)29-20-10-22(35-12-25(28,13-35)15-2-3-15)31-24(30-20)37-17-6-7-34(11-17)23(36)18-9-16(26)4-5-19(18)27/h4-5,8-10,15,17H,2-3,6-7,11-13H2,1H3,(H2,29,30,31,32,33)/t17-/m0/s1
InChIKey
SLUHYAXFRJQTGB-KRWDZBQOSA-N
Compound name
(5-chloro-2-fluorophenyl)-[(3S)-3-[4-(3-cyclopropyl-3-fluoroazetidin-1-yl)-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]oxypyrrolidin-1-yl]methanone
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

7
Patents

529.1805 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 530.18778 219.2
[M+Na]+ 552.16972 227.2
[M+NH4]+ 547.21432 220.5
[M+K]+ 568.14366 225.8
[M-H]- 528.17322 225.7
[M+Na-2H]- 550.15517 225.5
[M]+ 529.17995 222.1
[M]- 529.18105 222.1
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

patents stripe