CID 5742600

Chembl68439

Structural Information

Molecular Formula
C15H18N6O2
SMILES
COC1=C(C=C(C=C1)NCC2=CNC3=NC(=NC(=C23)N)N)OC
InChI
InChI=1S/C15H18N6O2/c1-22-10-4-3-9(5-11(10)23-2)18-6-8-7-19-14-12(8)13(16)20-15(17)21-14/h3-5,7,18H,6H2,1-2H3,(H5,16,17,19,20,21)
InChIKey
WLQQRGAEXBNUEF-UHFFFAOYSA-N
Compound name
5-[(3,4-dimethoxyanilino)methyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

11
Patents

314.1491 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 315.15638 170.6
[M+Na]+ 337.13832 180.3
[M-H]- 313.14182 174.0
[M+NH4]+ 332.18292 182.6
[M+K]+ 353.11226 174.7
[M+H-H2O]+ 297.14636 161.2
[M+HCOO]- 359.14730 193.4
[M+CH3COO]- 373.16295 181.2
[M+Na-2H]- 335.12377 175.7
[M]+ 314.14855 171.8
[M]- 314.14965 171.8
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