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 196.2
[M+Na]+ 445.18932 200.2
[M-H]- 421.19282 196.8
[M+NH4]+ 440.23392 196.0
[M+K]+ 461.16326 189.7
[M+H-H2O]+ 405.19736 182.2
[M+HCOO]- 467.19830 197.7
[M+CH3COO]- 481.21395 199.6
[M+Na-2H]- 443.17477 199.1
[M]+ 422.19955 187.3
[M]- 422.20065 187.3
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