CID 5480470

Chembl17431

Structural Information

Molecular Formula
C15H17N5O2S
SMILES
COC1=C(C=C(C=C1)SCC2=CNC3=NC(=NC(=C23)N)N)OC
InChI
InChI=1S/C15H17N5O2S/c1-21-10-4-3-9(5-11(10)22-2)23-7-8-6-18-14-12(8)13(16)19-15(17)20-14/h3-6H,7H2,1-2H3,(H5,16,17,18,19,20)
InChIKey
GMMNRNFBCUQMFF-UHFFFAOYSA-N
Compound name
5-[(3,4-dimethoxyphenyl)sulfanylmethyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

331.1103 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.11758 173.8
[M+Na]+ 354.09952 184.9
[M-H]- 330.10302 177.0
[M+NH4]+ 349.14412 186.2
[M+K]+ 370.07346 178.2
[M+H-H2O]+ 314.10756 165.6
[M+HCOO]- 376.10850 190.7
[M+CH3COO]- 390.12415 184.4
[M+Na-2H]- 352.08497 175.8
[M]+ 331.10975 177.9
[M]- 331.11085 177.9
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.