CID 90480481

Bvb808

Structural Information

Molecular Formula
C29H33F2N7O
SMILES
C[C@@H]1CN(C[C@@H](N1)C)C2=CC=C(C=C2)NC3=NC=C4C=CN(C4=N3)C5=CC(=C(C(=C5)F)CN6CCOCC6)F
InChI
InChI=1S/C29H33F2N7O/c1-19-16-37(17-20(2)33-19)23-5-3-22(4-6-23)34-29-32-15-21-7-8-38(28(21)35-29)24-13-26(30)25(27(31)14-24)18-36-9-11-39-12-10-36/h3-8,13-15,19-20,33H,9-12,16-18H2,1-2H3,(H,32,34,35)/t19-,20+
InChIKey
VIIPVCPPCBLRRL-BGYRXZFFSA-N
Compound name
7-[3,5-difluoro-4-(morpholin-4-ylmethyl)phenyl]-N-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]phenyl]pyrrolo[2,3-d]pyrimidin-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

30
Patents

533.2715 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 534.27878 234.3
[M+Na]+ 556.26072 247.8
[M+NH4]+ 551.30532 237.8
[M+K]+ 572.23466 241.4
[M-H]- 532.26422 240.1
[M+Na-2H]- 554.24617 239.7
[M]+ 533.27095 237.7
[M]- 533.27205 237.7
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