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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.