CID 163290499

Chembl4869818

Structural Information

Molecular Formula
C20H22N6O3S
SMILES
COC1=C(C=CC=N1)C(=O)NCCNC2=CC(=NC(=N2)S(=O)C)NC3=CC=CC=C3
InChI
InChI=1S/C20H22N6O3S/c1-29-19-15(9-6-10-23-19)18(27)22-12-11-21-16-13-17(26-20(25-16)30(2)28)24-14-7-4-3-5-8-14/h3-10,13H,11-12H2,1-2H3,(H,22,27)(H2,21,24,25,26)
InChIKey
MTUTUTDIMPOQSQ-UHFFFAOYSA-N
Compound name
N-[2-[(6-anilino-2-methylsulfinylpyrimidin-4-yl)amino]ethyl]-2-methoxypyridine-3-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

7
Patents

426.1474 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.15468 196.7
[M+Na]+ 449.13662 201.7
[M-H]- 425.14012 202.4
[M+NH4]+ 444.18122 201.4
[M+K]+ 465.11056 195.6
[M+H-H2O]+ 409.14466 185.0
[M+HCOO]- 471.14560 213.3
[M+CH3COO]- 485.16125 232.2
[M+Na-2H]- 447.12207 200.6
[M]+ 426.14685 199.3
[M]- 426.14795 199.3
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