CID 90199447

Atr inhibitor 1

Structural Information

Molecular Formula
C16H12F2N8O
SMILES
CN1C=NC=C1C2=C(C=NC=C2NC(=O)C3=C4N=CC(=CN4N=C3N)F)F
InChI
InChI=1S/C16H12F2N8O/c1-25-7-21-5-11(25)12-9(18)3-20-4-10(12)23-16(27)13-14(19)24-26-6-8(17)2-22-15(13)26/h2-7H,1H3,(H2,19,24)(H,23,27)
InChIKey
RBQPCTBFIPVIJN-UHFFFAOYSA-N
Compound name
2-amino-6-fluoro-N-[5-fluoro-4-(3-methylimidazol-4-yl)pyridin-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

118
Patents

370.1102 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.11748 177.9
[M+Na]+ 393.09942 189.7
[M+NH4]+ 388.14402 181.2
[M+K]+ 409.07336 189.1
[M-H]- 369.10292 178.1
[M+Na-2H]- 391.08487 184.1
[M]+ 370.10965 179.2
[M]- 370.11075 179.2
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