CID 163290524

6-(4-aminopiperidin-1-yl)-n-(3-chloro-4-fluorophenyl)-2-methanesulfonylpyrimidin-4-amine

Structural Information

Molecular Formula
C16H19ClFN5O2S
SMILES
CS(=O)(=O)C1=NC(=CC(=N1)N2CCC(CC2)N)NC3=CC(=C(C=C3)F)Cl
InChI
InChI=1S/C16H19ClFN5O2S/c1-26(24,25)16-21-14(20-11-2-3-13(18)12(17)8-11)9-15(22-16)23-6-4-10(19)5-7-23/h2-3,8-10H,4-7,19H2,1H3,(H,20,21,22)
InChIKey
BFZTWCPNCBZXBN-UHFFFAOYSA-N
Compound name
6-(4-aminopiperidin-1-yl)-N-(3-chloro-4-fluorophenyl)-2-methylsulfonylpyrimidin-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

7
Patents

399.0932 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.10048 190.0
[M+Na]+ 422.08242 198.2
[M-H]- 398.08592 194.0
[M+NH4]+ 417.12702 197.5
[M+K]+ 438.05636 190.4
[M+H-H2O]+ 382.09046 179.6
[M+HCOO]- 444.09140 196.6
[M+CH3COO]- 458.10705 221.7
[M+Na-2H]- 420.06787 190.8
[M]+ 399.09265 188.3
[M]- 399.09375 188.3
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