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]+ 346.16625 188.3
[M+Na]+ 368.14819 202.0
[M+NH4]+ 363.19279 190.6
[M+K]+ 384.12213 192.0
[M-H]- 344.15169 185.1
[M+Na-2H]- 366.13364 192.9
[M]+ 345.15842 188.5
[M]- 345.15952 188.5
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.