CID 5480466

Chembl278261

Structural Information

Molecular Formula
C18H18N6
SMILES
CN(CC1=CNC2=NC(=NC(=C12)N)N)C3=CC=CC4=CC=CC=C43
InChI
InChI=1S/C18H18N6/c1-24(14-8-4-6-11-5-2-3-7-13(11)14)10-12-9-21-17-15(12)16(19)22-18(20)23-17/h2-9H,10H2,1H3,(H5,19,20,21,22,23)
InChIKey
VGMMWZWEERBTOC-UHFFFAOYSA-N
Compound name
5-[[methyl(naphthalen-1-yl)amino]methyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

318.1593 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 319.16658 172.4
[M+Na]+ 341.14852 181.8
[M-H]- 317.15202 177.4
[M+NH4]+ 336.19312 185.4
[M+K]+ 357.12246 174.9
[M+H-H2O]+ 301.15656 162.5
[M+HCOO]- 363.15750 194.0
[M+CH3COO]- 377.17315 182.9
[M+Na-2H]- 339.13397 179.0
[M]+ 318.15875 171.6
[M]- 318.15985 171.6
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.