CID 154699671

Ns00117417

Structural Information

Molecular Formula
C21H28N8O
SMILES
CCCC1=NN(C2=C1N=C(N=C2NC3=NC=C(C=C3)C)N4CCN(CC4)C(=O)C)C
InChI
InChI=1S/C21H28N8O/c1-5-6-16-18-19(27(4)26-16)20(23-17-8-7-14(2)13-22-17)25-21(24-18)29-11-9-28(10-12-29)15(3)30/h7-8,13H,5-6,9-12H2,1-4H3,(H,22,23,24,25)
InChIKey
IEINBJNPVKYPFR-UHFFFAOYSA-N
Compound name
1-[4-[1-methyl-7-[(5-methyl-2-pyridinyl)amino]-3-propylpyrazolo[4,5-d]pyrimidin-5-yl]piperazin-1-yl]ethanone
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

408.23862 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.245896 206.6
[M+Na]+ 431.227838 215.1
[M-H]- 407.231344 208.7
[M+NH4]+ 426.272443 210.3
[M+K]+ 447.201778 206.9
[M+H-H2O]+ 391.235880 193.1
[M+HCOO]- 453.236821 218.0
[M+CH3COO]- 467.252471 212.9
[M+Na-2H]- 429.213286 206.0
[M]+ 408.23807142 207.2
[M]- 408.23916858 207.2
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

No patent data available for this compound.