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 190.2
[M+Na]+ 368.14819 199.2
[M-H]- 344.15169 190.5
[M+NH4]+ 363.19279 195.8
[M+K]+ 384.12213 190.6
[M+H-H2O]+ 328.15623 172.9
[M+HCOO]- 390.15717 201.9
[M+CH3COO]- 404.17282 196.1
[M+Na-2H]- 366.13364 189.4
[M]+ 345.15842 180.9
[M]- 345.15952 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.