CID 118753245

Chembl3527089

Structural Information

Molecular Formula
C21H21N5O
SMILES
CCC1=C(C(=NC(=N1)N)N)C#CC(C)C2=CC(=CC(=C2)C3=CC=NC=C3)O
InChI
InChI=1S/C21H21N5O/c1-3-19-18(20(22)26-21(23)25-19)5-4-13(2)15-10-16(12-17(27)11-15)14-6-8-24-9-7-14/h6-13,27H,3H2,1-2H3,(H4,22,23,25,26)
InChIKey
IXIFWIBCVJFBNR-UHFFFAOYSA-N
Compound name
3-[4-(2,4-diamino-6-ethylpyrimidin-5-yl)but-3-yn-2-yl]-5-pyridin-4-ylphenol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

359.17462 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 360.18190 192.3
[M+Na]+ 382.16384 205.8
[M+NH4]+ 377.20844 194.5
[M+K]+ 398.13778 195.6
[M-H]- 358.16734 189.1
[M+Na-2H]- 380.14929 196.7
[M]+ 359.17407 192.4
[M]- 359.17517 192.4
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

No patent data available for this compound.