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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.