CID 86697009

5-fluoro-3-phenyl-2-((1s)-1-((9-(tetrahydro-2h-pyran-2-yl)-9h-purin-6-yl)amino)propyl)quinazolin-4(3h)-one

Structural Information

Molecular Formula
C27H26FN7O2
SMILES
CC[C@@H](C1=NC2=C(C(=CC=C2)F)C(=O)N1C3=CC=CC=C3)NC4=C5C(=NC=N4)N(C=N5)C6CCCCO6
InChI
InChI=1S/C27H26FN7O2/c1-2-19(32-24-23-26(30-15-29-24)34(16-31-23)21-13-6-7-14-37-21)25-33-20-12-8-11-18(28)22(20)27(36)35(25)17-9-4-3-5-10-17/h3-5,8-12,15-16,19,21H,2,6-7,13-14H2,1H3,(H,29,30,32)/t19-,21?/m0/s1
InChIKey
GFKORMSDKZQBMQ-ZQRQZVKFSA-N
Compound name
5-fluoro-2-[(1S)-1-[[9-(oxan-2-yl)purin-6-yl]amino]propyl]-3-phenylquinazolin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

31
Patents

499.2132 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 500.22048 221.1
[M+Na]+ 522.20242 237.4
[M+NH4]+ 517.24702 225.7
[M+K]+ 538.17636 231.1
[M-H]- 498.20592 227.4
[M+Na-2H]- 520.18787 228.5
[M]+ 499.21265 225.2
[M]- 499.21375 225.2
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