CID 499744

Chembl92271

Structural Information

Molecular Formula
C23H32N6O2
SMILES
CC(C)CNC(=O)C1=CN=C(C=C1)C(=O)N2CCN(CC2)C3=C(C=CC=N3)NC(C)C
InChI
InChI=1S/C23H32N6O2/c1-16(2)14-26-22(30)18-7-8-20(25-15-18)23(31)29-12-10-28(11-13-29)21-19(27-17(3)4)6-5-9-24-21/h5-9,15-17,27H,10-14H2,1-4H3,(H,26,30)
InChIKey
BISDGMAPDFPKES-UHFFFAOYSA-N
Compound name
N-(2-methylpropyl)-6-[4-[3-(propan-2-ylamino)pyridin-2-yl]piperazine-1-carbonyl]pyridine-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

3
Patents

424.25867 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.26595 205.5
[M+Na]+ 447.24789 206.7
[M-H]- 423.25139 208.6
[M+NH4]+ 442.29249 208.4
[M+K]+ 463.22183 202.0
[M+H-H2O]+ 407.25593 192.7
[M+HCOO]- 469.25687 217.3
[M+CH3COO]- 483.27252 235.1
[M+Na-2H]- 445.23334 203.8
[M]+ 424.25812 201.6
[M]- 424.25922 201.6
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