CID 71560291

Chembl2335418

Structural Information

Molecular Formula
C21H21N5O
SMILES
CC1=C(C(=NC(=N1)N)N)C#CC(C)C2=CC(=CC(=C2)C3=CC=NC=C3)OC
InChI
InChI=1S/C21H21N5O/c1-13(4-5-19-14(2)25-21(23)26-20(19)22)16-10-17(12-18(11-16)27-3)15-6-8-24-9-7-15/h6-13H,1-3H3,(H4,22,23,25,26)
InChIKey
ULSWBNKDTMSHNY-UHFFFAOYSA-N
Compound name
5-[3-(3-methoxy-5-pyridin-4-ylphenyl)but-1-ynyl]-6-methylpyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

2
Patents

359.17462 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.18190 192.8
[M+Na]+ 382.16384 201.8
[M-H]- 358.16734 194.1
[M+NH4]+ 377.20844 198.5
[M+K]+ 398.13778 193.6
[M+H-H2O]+ 342.17188 174.9
[M+HCOO]- 404.17282 205.5
[M+CH3COO]- 418.18847 199.0
[M+Na-2H]- 380.14929 191.9
[M]+ 359.17407 185.3
[M]- 359.17517 185.3
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