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]+ 374.19753 196.4
[M+Na]+ 396.17947 205.0
[M-H]- 372.18297 197.5
[M+NH4]+ 391.22407 201.5
[M+K]+ 412.15341 196.6
[M+H-H2O]+ 356.18751 178.4
[M+HCOO]- 418.18845 208.8
[M+CH3COO]- 432.20410 202.2
[M+Na-2H]- 394.16492 195.1
[M]+ 373.18970 189.2
[M]- 373.19080 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.