CID 73504719

Vabametkib

Structural Information

Molecular Formula
C29H34N12O
SMILES
CN1CCN(CC1)CC2=CC=C(C=C2)C3=CN=C(N=C3)N4CCO[C@@H](C4)CN5C6=NC(=CN=C6N=N5)C7=CN(N=C7)C
InChI
InChI=1S/C29H34N12O/c1-37-7-9-39(10-8-37)17-21-3-5-22(6-4-21)23-13-31-29(32-14-23)40-11-12-42-25(19-40)20-41-28-27(35-36-41)30-16-26(34-28)24-15-33-38(2)18-24/h3-6,13-16,18,25H,7-12,17,19-20H2,1-2H3/t25-/m0/s1
InChIKey
PQJGYYZYYMVBDF-VWLOTQADSA-N
Compound name
(2S)-4-[5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyrimidin-2-yl]-2-[[5-(1-methylpyrazol-4-yl)triazolo[4,5-b]pyrazin-3-yl]methyl]morpholine
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

15
Patents

566.29785 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 567.30513 229.2
[M+Na]+ 589.28707 246.0
[M+NH4]+ 584.33167 231.5
[M+K]+ 605.26101 243.2
[M-H]- 565.29057 235.7
[M+Na-2H]- 587.27252 237.3
[M]+ 566.29730 233.4
[M]- 566.29840 233.4
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