CID 447622

4-[4-(1-amino-1-methylethyl)phenyl]-5-chloro-n-[4-(2-morpholin-4-ylethyl)phenyl]pyrimidin-2-amine

Structural Information

Molecular Formula
C25H30ClN5O
SMILES
CC(C)(C1=CC=C(C=C1)C2=NC(=NC=C2Cl)NC3=CC=C(C=C3)CCN4CCOCC4)N
InChI
InChI=1S/C25H30ClN5O/c1-25(2,27)20-7-5-19(6-8-20)23-22(26)17-28-24(30-23)29-21-9-3-18(4-10-21)11-12-31-13-15-32-16-14-31/h3-10,17H,11-16,27H2,1-2H3,(H,28,29,30)
InChIKey
CJSSYVIHFXDFFC-UHFFFAOYSA-N
Compound name
4-[4-(2-aminopropan-2-yl)phenyl]-5-chloro-N-[4-(2-morpholin-4-ylethyl)phenyl]pyrimidin-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

20
Patents

451.2139 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 452.22118 214.7
[M+Na]+ 474.20312 218.9
[M-H]- 450.20662 221.9
[M+NH4]+ 469.24772 217.1
[M+K]+ 490.17706 211.5
[M+H-H2O]+ 434.21116 201.1
[M+HCOO]- 496.21210 223.5
[M+CH3COO]- 510.22775 220.3
[M+Na-2H]- 472.18857 216.7
[M]+ 451.21335 212.3
[M]- 451.21445 212.3
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