CID 71525312

Chembl2335419

Structural Information

Molecular Formula
C22H23N5O
SMILES
CCC1=C(C(=NC(=N1)N)N)C#CC(C)C2=CC(=CC(=C2)C3=CC=NC=C3)OC
InChI
InChI=1S/C22H23N5O/c1-4-20-19(21(23)27-22(24)26-20)6-5-14(2)16-11-17(13-18(12-16)28-3)15-7-9-25-10-8-15/h7-14H,4H2,1-3H3,(H4,23,24,26,27)
InChIKey
KEPLBUUTAQCZOE-UHFFFAOYSA-N
Compound name
6-ethyl-5-[3-(3-methoxy-5-pyridin-4-ylphenyl)but-1-ynyl]pyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

5
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

patents stripe