CID 118752996

Chembl3526250

Structural Information

Molecular Formula
C20H19N5O
SMILES
CC1=C(C(=NC(=N1)N)N)C#CC(C)C2=CC(=CC(=C2)C3=CC=NC=C3)O
InChI
InChI=1S/C20H19N5O/c1-12(3-4-18-13(2)24-20(22)25-19(18)21)15-9-16(11-17(26)10-15)14-5-7-23-8-6-14/h5-12,26H,1-2H3,(H4,21,22,24,25)
InChIKey
LICWGHPXONKZMR-UHFFFAOYSA-N
Compound name
3-[4-(2,4-diamino-6-methylpyrimidin-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

345.15897 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 346.166246 190.2
[M+Na]+ 368.148188 199.2
[M-H]- 344.151694 190.5
[M+NH4]+ 363.192793 195.8
[M+K]+ 384.122128 190.6
[M+H-H2O]+ 328.156230 172.9
[M+HCOO]- 390.157171 201.9
[M+CH3COO]- 404.172821 196.1
[M+Na-2H]- 366.133636 189.4
[M]+ 345.15842142 180.9
[M]- 345.15951858 180.9
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.