CID 78357765

1457983-28-6

Structural Information

Molecular Formula
C25H25BrN6O2
SMILES
CN1CCC(CC1)NC2=NC3=C(C(=O)NC=C3Br)C(=N2)NC4=CC=C(C=C4)OC5=CC=CC=C5
InChI
InChI=1S/C25H25BrN6O2/c1-32-13-11-17(12-14-32)29-25-30-22-20(26)15-27-24(33)21(22)23(31-25)28-16-7-9-19(10-8-16)34-18-5-3-2-4-6-18/h2-10,15,17H,11-14H2,1H3,(H,27,33)(H2,28,29,30,31)
InChIKey
SXWMIXPJPNCXQQ-UHFFFAOYSA-N
Compound name
8-bromo-2-[(1-methylpiperidin-4-yl)amino]-4-(4-phenoxyanilino)-6H-pyrido[4,3-d]pyrimidin-5-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

6
References

44
Patents

520.12225 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 521.12953 218.6
[M+Na]+ 543.11147 224.2
[M+NH4]+ 538.15607 220.9
[M+K]+ 559.08541 221.4
[M-H]- 519.11497 223.8
[M+Na-2H]- 541.09692 223.8
[M]+ 520.12170 219.7
[M]- 520.12280 219.7
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