CID 25254071

Apitolisib

Structural Information

Molecular Formula
C23H30N8O3S
SMILES
CC1=C(SC2=C1N=C(N=C2N3CCOCC3)C4=CN=C(N=C4)N)CN5CCN(CC5)C(=O)[C@H](C)O
InChI
InChI=1S/C23H30N8O3S/c1-14-17(13-29-3-5-31(6-4-29)22(33)15(2)32)35-19-18(14)27-20(16-11-25-23(24)26-12-16)28-21(19)30-7-9-34-10-8-30/h11-12,15,32H,3-10,13H2,1-2H3,(H2,24,25,26)/t15-/m0/s1
InChIKey
YOVVNQKCSKSHKT-HNNXBMFYSA-N
Compound name
(2S)-1-[4-[[2-(2-aminopyrimidin-5-yl)-7-methyl-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-hydroxypropan-1-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

53
References

6349
Patents

498.21616 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 499.22344 214.0
[M+Na]+ 521.20538 225.7
[M+NH4]+ 516.24998 217.2
[M+K]+ 537.17932 221.8
[M-H]- 497.20888 218.5
[M+Na-2H]- 519.19083 218.0
[M]+ 498.21561 217.0
[M]- 498.21671 217.0
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