CID 16076983

5-[2-(4-phenylphenyl)propyl]-7h-pyrrolo[2,3-d]pyrimidine-2,4-diamine

Structural Information

Molecular Formula
C21H21N5
SMILES
CC(CC1=CNC2=NC(=NC(=C12)N)N)C3=CC=C(C=C3)C4=CC=CC=C4
InChI
InChI=1S/C21H21N5/c1-13(11-17-12-24-20-18(17)19(22)25-21(23)26-20)14-7-9-16(10-8-14)15-5-3-2-4-6-15/h2-10,12-13H,11H2,1H3,(H5,22,23,24,25,26)
InChIKey
BIALKKVYVKIGRS-UHFFFAOYSA-N
Compound name
5-[2-(4-phenylphenyl)propyl]-7H-pyrrolo[2,3-d]pyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

343.1797 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 344.18698 182.4
[M+Na]+ 366.16892 190.8
[M-H]- 342.17242 188.0
[M+NH4]+ 361.21352 192.7
[M+K]+ 382.14286 182.2
[M+H-H2O]+ 326.17696 171.8
[M+HCOO]- 388.17790 202.0
[M+CH3COO]- 402.19355 191.7
[M+Na-2H]- 364.15437 185.5
[M]+ 343.17915 180.0
[M]- 343.18025 180.0
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.