CID 5481064

Chembl17323

Structural Information

Molecular Formula
C15H18N6O2
SMILES
COC1=CC(=C(C=C1)OC)NCC2=CNC3=NC(=NC(=C23)N)N
InChI
InChI=1S/C15H18N6O2/c1-22-9-3-4-11(23-2)10(5-9)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
WRDZGBNCNLAYJY-UHFFFAOYSA-N
Compound name
5-[(2,5-dimethoxyanilino)methyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

12
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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.