CID 5742623

Chembl331986

Structural Information

Molecular Formula
C15H17N5O2S
SMILES
CC1=C(NC2=NC(=NC(=C12)N)N)SC3=C(C=CC(=C3)OC)OC
InChI
InChI=1S/C15H17N5O2S/c1-7-11-12(16)18-15(17)20-13(11)19-14(7)23-10-6-8(21-2)4-5-9(10)22-3/h4-6H,1-3H3,(H5,16,17,18,19,20)
InChIKey
IFIQXNYLZYPKJD-UHFFFAOYSA-N
Compound name
6-(2,5-dimethoxyphenyl)sulfanyl-5-methyl-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
Patents

331.1103 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 332.11758 175.3
[M+Na]+ 354.09952 187.2
[M-H]- 330.10302 178.9
[M+NH4]+ 349.14412 188.0
[M+K]+ 370.07346 180.5
[M+H-H2O]+ 314.10756 167.3
[M+HCOO]- 376.10850 192.1
[M+CH3COO]- 390.12415 186.2
[M+Na-2H]- 352.08497 176.4
[M]+ 331.10975 179.9
[M]- 331.11085 179.9
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.