CID 5742903

5-[(3,5-diethoxyanilino)methyl]-7h-pyrrolo[2,3-d]pyrimidine-2,4-diamine

Structural Information

Molecular Formula
C17H22N6O2
SMILES
CCOC1=CC(=CC(=C1)NCC2=CNC3=NC(=NC(=C23)N)N)OCC
InChI
InChI=1S/C17H22N6O2/c1-3-24-12-5-11(6-13(7-12)25-4-2)20-8-10-9-21-16-14(10)15(18)22-17(19)23-16/h5-7,9,20H,3-4,8H2,1-2H3,(H5,18,19,21,22,23)
InChIKey
WALKITBSDSVGCZ-UHFFFAOYSA-N
Compound name
5-[(3,5-diethoxyanilino)methyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

342.18042 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 343.18770 179.1
[M+Na]+ 365.16964 187.9
[M-H]- 341.17314 182.1
[M+NH4]+ 360.21424 189.9
[M+K]+ 381.14358 181.9
[M+H-H2O]+ 325.17768 169.2
[M+HCOO]- 387.17862 201.2
[M+CH3COO]- 401.19427 218.5
[M+Na-2H]- 363.15509 183.2
[M]+ 342.17987 180.9
[M]- 342.18097 180.9
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.