CID 118753247

Chembl3527091

Structural Information

Molecular Formula
C22H23N5O
SMILES
CCC1=C(C(=NC(=N1)N)N)C#CC(C)C2=C(C=CC(=C2)C3=CC=NC=C3)OC
InChI
InChI=1S/C22H23N5O/c1-4-19-17(21(23)27-22(24)26-19)7-5-14(2)18-13-16(6-8-20(18)28-3)15-9-11-25-12-10-15/h6,8-14H,4H2,1-3H3,(H4,23,24,26,27)
InChIKey
PPKWGSTVAQFAGZ-UHFFFAOYSA-N
Compound name
6-ethyl-5-[3-(2-methoxy-5-pyridin-4-ylphenyl)but-1-ynyl]pyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

373.19025 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 374.197526 196.4
[M+Na]+ 396.179468 205.0
[M-H]- 372.182974 197.5
[M+NH4]+ 391.224073 201.5
[M+K]+ 412.153408 196.6
[M+H-H2O]+ 356.187510 178.4
[M+HCOO]- 418.188451 208.8
[M+CH3COO]- 432.204101 202.2
[M+Na-2H]- 394.164916 195.1
[M]+ 373.18970142 189.2
[M]- 373.19079858 189.2
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.