CID 3072360

142287-40-9

Structural Information

Molecular Formula
C23H25N7OS2
SMILES
CC1=NC=C2C(=N1)N(C(=NC2=O)SCCCN3CCN(CC3)C4=NC=CS4)C5=CC=CC=C5
InChI
InChI=1S/C23H25N7OS2/c1-17-25-16-19-20(26-17)30(18-6-3-2-4-7-18)23(27-21(19)31)32-14-5-9-28-10-12-29(13-11-28)22-24-8-15-33-22/h2-4,6-8,15-16H,5,9-14H2,1H3
InChIKey
ZBEAMZVHGCJXAK-UHFFFAOYSA-N
Compound name
7-methyl-1-phenyl-2-[3-[4-(1,3-thiazol-2-yl)piperazin-1-yl]propylsulfanyl]pyrimido[4,5-d]pyrimidin-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

20
Patents

479.1562 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 480.16348 205.2
[M+Na]+ 502.14542 222.2
[M+NH4]+ 497.19002 211.4
[M+K]+ 518.11936 211.4
[M-H]- 478.14892 210.8
[M+Na-2H]- 500.13087 214.2
[M]+ 479.15565 210.2
[M]- 479.15675 210.2
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