CID 3071376

1-(2,4-bis-allylaminopyrimidin-6-yl)-4-((5-fluorobenzofuran-2-yl)methyl)piperazine fumarate

Structural Information

Molecular Formula
C23H27FN6O
SMILES
C=CCNC1=CC(=NC(=N1)NCC=C)N2CCN(CC2)CC3=CC4=C(O3)C=CC(=C4)F
InChI
InChI=1S/C23H27FN6O/c1-3-7-25-21-15-22(28-23(27-21)26-8-4-2)30-11-9-29(10-12-30)16-19-14-17-13-18(24)5-6-20(17)31-19/h3-6,13-15H,1-2,7-12,16H2,(H2,25,26,27,28)
InChIKey
MYSXTEJYVNKJFG-UHFFFAOYSA-N
Compound name
6-[4-[(5-fluoro-1-benzofuran-2-yl)methyl]piperazin-1-yl]-2-N,4-N-bis(prop-2-enyl)pyrimidine-2,4-diamine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

422.22302 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.23030 205.3
[M+Na]+ 445.21224 211.9
[M-H]- 421.21574 209.5
[M+NH4]+ 440.25684 210.4
[M+K]+ 461.18618 203.8
[M+H-H2O]+ 405.22028 191.5
[M+HCOO]- 467.22122 220.5
[M+CH3COO]- 481.23687 212.0
[M+Na-2H]- 443.19769 206.2
[M]+ 422.22247 203.7
[M]- 422.22357 203.7
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

patents stripe