CID 3060129

8-benzylthio-2-(n-methyl-piperazino)-4-(1-oxidothiomorpholino)pyrimido(5,4-d)pyrimidine

Structural Information

Molecular Formula
C22H27N7OS2
SMILES
CN1CCN(CC1)C2=NC3=C(C(=N2)N4CCS(=O)CC4)N=CN=C3SCC5=CC=CC=C5
InChI
InChI=1S/C22H27N7OS2/c1-27-7-9-29(10-8-27)22-25-19-18(20(26-22)28-11-13-32(30)14-12-28)23-16-24-21(19)31-15-17-5-3-2-4-6-17/h2-6,16H,7-15H2,1H3
InChIKey
ZQQBBWSUFWVPNF-UHFFFAOYSA-N
Compound name
4-[8-benzylsulfanyl-2-(4-methylpiperazin-1-yl)pyrimido[5,4-d]pyrimidin-4-yl]-1,4-thiazinane 1-oxide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

469.17184 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 470.17912 201.9
[M+Na]+ 492.16106 217.3
[M+NH4]+ 487.20566 208.3
[M+K]+ 508.13500 205.5
[M-H]- 468.16456 207.4
[M+Na-2H]- 490.14651 209.9
[M]+ 469.17129 206.6
[M]- 469.17239 206.6
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