CID 163290512

Chembl4857309

Structural Information

Molecular Formula
C16H18F3N5O2S
SMILES
CS(=O)(=O)C1=NC(=CC(=N1)NC2CCNCC2)NC3=CC(=C(C(=C3)F)F)F
InChI
InChI=1S/C16H18F3N5O2S/c1-27(25,26)16-23-13(21-9-2-4-20-5-3-9)8-14(24-16)22-10-6-11(17)15(19)12(18)7-10/h6-9,20H,2-5H2,1H3,(H2,21,22,23,24)
InChIKey
ILYYYBBTCUHTMM-UHFFFAOYSA-N
Compound name
2-methylsulfonyl-4-N-piperidin-4-yl-6-N-(3,4,5-trifluorophenyl)pyrimidine-4,6-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

5
Patents

401.11334 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 402.12062 188.7
[M+Na]+ 424.10256 196.0
[M-H]- 400.10606 189.0
[M+NH4]+ 419.14716 194.6
[M+K]+ 440.07650 187.8
[M+H-H2O]+ 384.11060 176.1
[M+HCOO]- 446.11154 196.8
[M+CH3COO]- 460.12719 221.8
[M+Na-2H]- 422.08801 189.5
[M]+ 401.11279 182.0
[M]- 401.11389 182.0
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