CID 5481066

Chembl276734

Structural Information

Molecular Formula
C17H16N6
SMILES
C1=CC=C2C(=C1)C=CC=C2NCC3=CNC4=NC(=NC(=C34)N)N
InChI
InChI=1S/C17H16N6/c18-15-14-11(9-21-16(14)23-17(19)22-15)8-20-13-7-3-5-10-4-1-2-6-12(10)13/h1-7,9,20H,8H2,(H5,18,19,21,22,23)
InChIKey
FPSHHFWSBQSORT-UHFFFAOYSA-N
Compound name
5-[(naphthalen-1-ylamino)methyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

11
Patents

304.14365 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.15093 166.2
[M+Na]+ 327.13287 176.1
[M-H]- 303.13637 170.1
[M+NH4]+ 322.17747 179.4
[M+K]+ 343.10681 168.1
[M+H-H2O]+ 287.14091 156.8
[M+HCOO]- 349.14185 187.9
[M+CH3COO]- 363.15750 176.8
[M+Na-2H]- 325.11832 174.3
[M]+ 304.14310 164.1
[M]- 304.14420 164.1
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