CID 3059149

2-pyrimidinamine, 5,5'-methylenebis(n-(1-(1,3-benzodioxol-5-ylmethyl)-4-piperidinyl)-n-methyl-

Structural Information

Molecular Formula
C37H44N8O4
SMILES
CN(C1CCN(CC1)CC2=CC3=C(C=C2)OCO3)C4=NC=C(C=N4)CC5=CN=C(N=C5)N(C)C6CCN(CC6)CC7=CC8=C(C=C7)OCO8
InChI
InChI=1S/C37H44N8O4/c1-42(30-7-11-44(12-8-30)22-26-3-5-32-34(16-26)48-24-46-32)36-38-18-28(19-39-36)15-29-20-40-37(41-21-29)43(2)31-9-13-45(14-10-31)23-27-4-6-33-35(17-27)49-25-47-33/h3-6,16-21,30-31H,7-15,22-25H2,1-2H3
InChIKey
BFSVNCVCIGCTDZ-UHFFFAOYSA-N
Compound name
N-[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-5-[[2-[[1-(1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-methylamino]pyrimidin-5-yl]methyl]-N-methylpyrimidin-2-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

664.3486 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 665.35588 246.5
[M+Na]+ 687.33782 245.4
[M-H]- 663.34132 260.4
[M+NH4]+ 682.38242 236.5
[M+K]+ 703.31176 243.5
[M+H-H2O]+ 647.34586 230.3
[M+HCOO]- 709.34680 248.3
[M+CH3COO]- 723.36245 247.5
[M+Na-2H]- 685.32327 237.9
[M]+ 664.34805 243.6
[M]- 664.34915 243.6
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

No patent data available for this compound.