CID 5288616

6-(cyclohexylamino)-9-[2-(4-methylpiperazin-1-yl)-ethyl]-9h-purine-2-carbonitrile

Structural Information

Molecular Formula
C19H28N8
SMILES
CN1CCN(CC1)CCN2C=NC3=C(N=C(N=C32)C#N)NC4CCCCC4
InChI
InChI=1S/C19H28N8/c1-25-7-9-26(10-8-25)11-12-27-14-21-17-18(22-15-5-3-2-4-6-15)23-16(13-20)24-19(17)27/h14-15H,2-12H2,1H3,(H,22,23,24)
InChIKey
OGODDSLNRULSMM-UHFFFAOYSA-N
Compound name
6-(cyclohexylamino)-9-[2-(4-methylpiperazin-1-yl)ethyl]purine-2-carbonitrile
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

2
Patents

368.24368 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 369.25096 181.3
[M+Na]+ 391.23290 187.1
[M-H]- 367.23640 179.5
[M+NH4]+ 386.27750 185.5
[M+K]+ 407.20684 178.5
[M+H-H2O]+ 351.24094 160.6
[M+HCOO]- 413.24188 188.0
[M+CH3COO]- 427.25753 185.6
[M+Na-2H]- 389.21835 181.4
[M]+ 368.24313 170.4
[M]- 368.24423 170.4
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.