CID 5480467

Chembl17453

Structural Information

Molecular Formula
C16H20N6O2
SMILES
CN(CC1=CNC2=NC(=NC(=C12)N)N)C3=C(C=CC(=C3)OC)OC
InChI
InChI=1S/C16H20N6O2/c1-22(11-6-10(23-2)4-5-12(11)24-3)8-9-7-19-15-13(9)14(17)20-16(18)21-15/h4-7H,8H2,1-3H3,(H5,17,18,19,20,21)
InChIKey
JSLWFRFGAYXGRR-UHFFFAOYSA-N
Compound name
5-[(2,5-dimethoxy-N-methylanilino)methyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

328.16476 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 329.17204 176.2
[M+Na]+ 351.15398 185.5
[M-H]- 327.15748 180.8
[M+NH4]+ 346.19858 188.2
[M+K]+ 367.12792 181.1
[M+H-H2O]+ 311.16202 166.4
[M+HCOO]- 373.16296 199.1
[M+CH3COO]- 387.17861 218.7
[M+Na-2H]- 349.13943 179.9
[M]+ 328.16421 178.8
[M]- 328.16531 178.8
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

No patent data available for this compound.