CID 11987868

5-(4-(dimethylamino)phenyl)-6-(6-morpholin-4-ylpyridin-3-ylethynyl)pyrimidin-4-ylamine

Structural Information

Molecular Formula
C23H24N6O
SMILES
CN(C)C1=CC=C(C=C1)C2=C(N=CN=C2N)C#CC3=CN=C(C=C3)N4CCOCC4
InChI
InChI=1S/C23H24N6O/c1-28(2)19-7-5-18(6-8-19)22-20(26-16-27-23(22)24)9-3-17-4-10-21(25-15-17)29-11-13-30-14-12-29/h4-8,10,15-16H,11-14H2,1-2H3,(H2,24,26,27)
InChIKey
AINVOEOJEKKMKB-UHFFFAOYSA-N
Compound name
5-[4-(dimethylamino)phenyl]-6-[2-(6-morpholin-4-yl-3-pyridinyl)ethynyl]pyrimidin-4-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

8
Patents

400.20117 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 401.208446 198.3
[M+Na]+ 423.190388 204.7
[M-H]- 399.193894 200.9
[M+NH4]+ 418.234993 199.4
[M+K]+ 439.164328 196.5
[M+H-H2O]+ 383.198430 177.4
[M+HCOO]- 445.199371 207.0
[M+CH3COO]- 459.215021 202.7
[M+Na-2H]- 421.175836 198.4
[M]+ 400.20062142 188.0
[M]- 400.20171858 188.0
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