CID 3061032

Pyrimido(5,4-d)pyrimidin-4-amine, n-(phenylmethyl)-6-(1-piperazinyl)-8-(4-thiomorpholinyl)-

Structural Information

Molecular Formula
C21H26N8S
SMILES
C1CN(CCN1)C2=NC3=C(C(=N2)N4CCSCC4)N=CN=C3NCC5=CC=CC=C5
InChI
InChI=1S/C21H26N8S/c1-2-4-16(5-3-1)14-23-19-17-18(24-15-25-19)20(28-10-12-30-13-11-28)27-21(26-17)29-8-6-22-7-9-29/h1-5,15,22H,6-14H2,(H,23,24,25)
InChIKey
LISQGJSNQRUWSI-UHFFFAOYSA-N
Compound name
N-benzyl-2-piperazin-1-yl-4-thiomorpholin-4-ylpyrimido[5,4-d]pyrimidin-8-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

10
Patents

422.2001 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.20738 195.2
[M+Na]+ 445.18932 209.3
[M+NH4]+ 440.23392 201.3
[M+K]+ 461.16326 199.4
[M-H]- 421.19282 200.8
[M+Na-2H]- 443.17477 204.1
[M]+ 422.19955 199.1
[M]- 422.20065 199.1
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