CID 136961851

Chembl3526168

Structural Information

Molecular Formula
C21H21N5O
SMILES
CCC1=C(C(=NC(=N1)N)N)C#CC(C)C2=C(C=CC(=C2)C3=CC=NC=C3)O
InChI
InChI=1S/C21H21N5O/c1-3-18-16(20(22)26-21(23)25-18)6-4-13(2)17-12-15(5-7-19(17)27)14-8-10-24-11-9-14/h5,7-13,27H,3H2,1-2H3,(H4,22,23,25,26)
InChIKey
ULQGWBPPMOMZGR-UHFFFAOYSA-N
Compound name
2-[4-(2,4-diamino-6-ethylpyrimidin-5-yl)but-3-yn-2-yl]-4-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 193.7
[M+Na]+ 382.16384 202.4
[M-H]- 358.16734 193.9
[M+NH4]+ 377.20844 198.9
[M+K]+ 398.13778 193.6
[M+H-H2O]+ 342.17188 176.3
[M+HCOO]- 404.17282 205.2
[M+CH3COO]- 418.18847 199.3
[M+Na-2H]- 380.14929 192.5
[M]+ 359.17407 184.7
[M]- 359.17517 184.7
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.