CID 135240395

Jak1-in-7

Structural Information

Molecular Formula
C28H31F2N7O4S
SMILES
CN1CCN(CC1)[C@H](COC)C(=O)NC2=CC=CC3=C2NC=C3C4=NC(=NC=C4F)NC5=C(C(=CC=C5)S(=O)(=O)C)F
InChI
InChI=1S/C28H31F2N7O4S/c1-36-10-12-37(13-11-36)22(16-41-2)27(38)33-21-8-4-6-17-18(14-31-26(17)21)25-19(29)15-32-28(35-25)34-20-7-5-9-23(24(20)30)42(3,39)40/h4-9,14-15,22,31H,10-13,16H2,1-3H3,(H,33,38)(H,32,34,35)/t22-/m1/s1
InChIKey
JNUZADQZHYFJGW-JOCHJYFZSA-N
Compound name
(2R)-N-[3-[5-fluoro-2-(2-fluoro-3-methylsulfonylanilino)pyrimidin-4-yl]-1H-indol-7-yl]-3-methoxy-2-(4-methylpiperazin-1-yl)propanamide
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

3
References

1352
Patents

599.21265 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 600.21993 231.2
[M+Na]+ 622.20187 240.2
[M+NH4]+ 617.24647 232.0
[M+K]+ 638.17581 236.4
[M-H]- 598.20537 232.2
[M+Na-2H]- 620.18732 236.0
[M]+ 599.21210 232.6
[M]- 599.21320 232.6
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