CID 46700756

Prexasertib

Structural Information

Molecular Formula
C18H19N7O2
SMILES
COC1=C(C(=CC=C1)OCCCN)C2=CC(=NN2)NC3=NC=C(N=C3)C#N
InChI
InChI=1S/C18H19N7O2/c1-26-14-4-2-5-15(27-7-3-6-19)18(14)13-8-16(25-24-13)23-17-11-21-12(9-20)10-22-17/h2,4-5,8,10-11H,3,6-7,19H2,1H3,(H2,22,23,24,25)
InChIKey
DOTGPNHGTYJDEP-UHFFFAOYSA-N
Compound name
5-[[5-[2-(3-aminopropoxy)-6-methoxyphenyl]-1H-pyrazol-3-yl]amino]pyrazine-2-carbonitrile
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

74
References

1119
Patents

365.16003 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.16731 182.0
[M+Na]+ 388.14925 189.7
[M-H]- 364.15275 182.3
[M+NH4]+ 383.19385 187.2
[M+K]+ 404.12319 183.2
[M+H-H2O]+ 348.15729 163.0
[M+HCOO]- 410.15823 197.5
[M+CH3COO]- 424.17388 188.3
[M+Na-2H]- 386.13470 184.0
[M]+ 365.15948 176.5
[M]- 365.16058 176.5
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