CID 16654980

Buparlisib

Structural Information

Molecular Formula
C18H21F3N6O2
SMILES
C1COCCN1C2=NC(=NC(=C2)C3=CN=C(C=C3C(F)(F)F)N)N4CCOCC4
InChI
InChI=1S/C18H21F3N6O2/c19-18(20,21)13-9-15(22)23-11-12(13)14-10-16(26-1-5-28-6-2-26)25-17(24-14)27-3-7-29-8-4-27/h9-11H,1-8H2,(H2,22,23)
InChIKey
CWHUFRVAEUJCEF-UHFFFAOYSA-N
Compound name
5-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-(trifluoromethyl)pyridin-2-amine
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

286
References

12500
Patents

410.16782 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.17510 197.2
[M+Na]+ 433.15704 206.5
[M+NH4]+ 428.20164 199.6
[M+K]+ 449.13098 202.4
[M-H]- 409.16054 199.3
[M+Na-2H]- 431.14249 201.1
[M]+ 410.16727 198.7
[M]- 410.16837 198.7
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