CID 656967

4-{2-[4-(2-aminoethyl)piperazin-1-yl]pyridin-4-yl}-n-(3-chloro-4-methylphenyl)pyrimidin-2-amine

Structural Information

Molecular Formula
C22H26ClN7
SMILES
CC1=C(C=C(C=C1)NC2=NC=CC(=N2)C3=CC(=NC=C3)N4CCN(CC4)CCN)Cl
InChI
InChI=1S/C22H26ClN7/c1-16-2-3-18(15-19(16)23)27-22-26-8-5-20(28-22)17-4-7-25-21(14-17)30-12-10-29(9-6-24)11-13-30/h2-5,7-8,14-15H,6,9-13,24H2,1H3,(H,26,27,28)
InChIKey
RHOOHUMOHVIXEF-UHFFFAOYSA-N
Compound name
4-[2-[4-(2-aminoethyl)piperazin-1-yl]pyridin-4-yl]-N-(3-chloro-4-methylphenyl)pyrimidin-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

26
Patents

423.19382 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 424.20110 205.4
[M+Na]+ 446.18304 211.5
[M-H]- 422.18654 209.8
[M+NH4]+ 441.22764 207.8
[M+K]+ 462.15698 201.6
[M+H-H2O]+ 406.19108 190.7
[M+HCOO]- 468.19202 214.8
[M+CH3COO]- 482.20767 211.0
[M+Na-2H]- 444.16849 207.4
[M]+ 423.19327 201.9
[M]- 423.19437 201.9
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