CID 16129582

4-{[5-chloro-4-(1h-indol-3-yl)pyrimidin-2-yl]amino}-n-ethylpiperidine-1-carboxamide

Structural Information

Molecular Formula
C20H23ClN6O
SMILES
CCNC(=O)N1CCC(CC1)NC2=NC=C(C(=N2)C3=CNC4=CC=CC=C43)Cl
InChI
InChI=1S/C20H23ClN6O/c1-2-22-20(28)27-9-7-13(8-10-27)25-19-24-12-16(21)18(26-19)15-11-23-17-6-4-3-5-14(15)17/h3-6,11-13,23H,2,7-10H2,1H3,(H,22,28)(H,24,25,26)
InChIKey
ARMFMDYRYOKSOW-UHFFFAOYSA-N
Compound name
4-[[5-chloro-4-(1H-indol-3-yl)pyrimidin-2-yl]amino]-N-ethylpiperidine-1-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

398.1622 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.16948 193.4
[M+Na]+ 421.15142 199.9
[M-H]- 397.15492 197.2
[M+NH4]+ 416.19602 201.1
[M+K]+ 437.12536 191.5
[M+H-H2O]+ 381.15946 181.8
[M+HCOO]- 443.16040 204.6
[M+CH3COO]- 457.17605 200.6
[M+Na-2H]- 419.13687 195.5
[M]+ 398.16165 191.4
[M]- 398.16275 191.4
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