CID 3008950

Chembl474538

Structural Information

Molecular Formula
C23H18BrN5
SMILES
C1=CC=C2C(=C1)C=CC=C2CC3=CC4=C(N3)N=C(N=C4NC5=CC(=CC=C5)Br)N
InChI
InChI=1S/C23H18BrN5/c24-16-8-4-9-17(12-16)26-21-20-13-18(27-22(20)29-23(25)28-21)11-15-7-3-6-14-5-1-2-10-19(14)15/h1-10,12-13H,11H2,(H4,25,26,27,28,29)
InChIKey
LAYLTVRTYJGALT-UHFFFAOYSA-N
Compound name
4-N-(3-bromophenyl)-6-(naphthalen-1-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

2
Patents

443.07455 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 444.08183 197.2
[M+Na]+ 466.06377 208.5
[M-H]- 442.06727 206.1
[M+NH4]+ 461.10837 208.5
[M+K]+ 482.03771 192.8
[M+H-H2O]+ 426.07181 193.0
[M+HCOO]- 488.07275 214.7
[M+CH3COO]- 502.08840 207.5
[M+Na-2H]- 464.04922 203.6
[M]+ 443.07400 214.2
[M]- 443.07510 214.2
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