3-[[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitro-pyrimidin-4-yl]-cyclohexyl-amino]propanenitrile

Systemtic Name: 3-[[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitro-pyrimidin-4-yl]-cyclohexyl-amino]propanenitrile Openeye Name: 3-[[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitro-pyrimidin-4-yl]-cyclohexyl-amino]propanenitrile CAS Name: 3-[[6-[4-(1,3-benzodioxol-5-ylmethyl)-1-piperazinyl]-5-nitro-4-pyrimidinyl]-cyclohexylamino]propanenitrile IUPAC Name: 3-[[6-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-5-nitropyrimidin-4-yl]-cyclohexylamino]propanenitrile Traditional Name: 3-[cyclohexyl-[5-nitro-6-(4-piperonylpiperazino)pyrimidin-4-yl]amino]propionitrile Formula: C25H31N7O4 MolecularWeight: 493.55814

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Descriptors Computed from Structure

Canonical SMILES:

C1CCC(CC1)N(CCC#N)C2=NC=NC(=C2[N+](=O)[O-])N3CCN(CC3)CC4=CC5=C(C=C4)OCO5

Isomeric SMILES

C1CCC(CC1)N(CCC#N)C2=NC=NC(=C2[N+](=O)[O-])N3CCN(CC3)CC4=CC5=C(C=C4)OCO5

InChI

InChI=1S/C25H31N7O4/c26-9-4-10-31(20-5-2-1-3-6-20)25-23(32(33)34)24(27-17-28-25)30-13-11-29(12-14-30)16-19-7-8-21-22(15-19)36-18-35-21/h7-8,15,17,20H,1-6,10-14,16,18H2