CID 3060127

Pyrimido(5,4-d)pyrimidine, 8-(((2,4-dichlorophenyl)methyl)thio)-4-(4-morpholinyl)-2-(1-piperazinyl)-

Structural Information

Molecular Formula
C21H23Cl2N7OS
SMILES
C1CN(CCN1)C2=NC3=C(C(=N2)N4CCOCC4)N=CN=C3SCC5=C(C=C(C=C5)Cl)Cl
InChI
InChI=1S/C21H23Cl2N7OS/c22-15-2-1-14(16(23)11-15)12-32-20-18-17(25-13-26-20)19(29-7-9-31-10-8-29)28-21(27-18)30-5-3-24-4-6-30/h1-2,11,13,24H,3-10,12H2
InChIKey
NCNOQHYSQOHLSU-UHFFFAOYSA-N
Compound name
4-[8-[(2,4-dichlorophenyl)methylsulfanyl]-2-piperazin-1-ylpyrimido[5,4-d]pyrimidin-4-yl]morpholine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

9
Patents

491.10617 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 492.11345 207.6
[M+Na]+ 514.09539 214.2
[M-H]- 490.09889 208.4
[M+NH4]+ 509.13999 205.5
[M+K]+ 530.06933 205.3
[M+H-H2O]+ 474.10343 193.1
[M+HCOO]- 536.10437 197.7
[M+CH3COO]- 550.12002 210.6
[M+Na-2H]- 512.08084 206.3
[M]+ 491.10562 204.6
[M]- 491.10672 204.6
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