CID 5742589

Chembl68673

Structural Information

Molecular Formula
C14H16N6O
SMILES
COC1=CC=C(C=C1)NCC2=CNC3=NC(=NC(=C23)N)N
InChI
InChI=1S/C14H16N6O/c1-21-10-4-2-9(3-5-10)17-6-8-7-18-13-11(8)12(15)19-14(16)20-13/h2-5,7,17H,6H2,1H3,(H5,15,16,18,19,20)
InChIKey
GZLYKTPRCWBDRJ-UHFFFAOYSA-N
Compound name
5-[(4-methoxyanilino)methyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

12
Patents

284.13855 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 285.14583 162.1
[M+Na]+ 307.12777 171.7
[M-H]- 283.13127 165.3
[M+NH4]+ 302.17237 175.2
[M+K]+ 323.10171 165.6
[M+H-H2O]+ 267.13581 152.9
[M+HCOO]- 329.13675 185.2
[M+CH3COO]- 343.15240 173.1
[M+Na-2H]- 305.11322 168.5
[M]+ 284.13800 161.3
[M]- 284.13910 161.3
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

patents stripe