2-[4-[3-[4-(1,3-benzodioxol-4-ylamino)-6-methoxy-quinazolin-7-yl]oxy-2-oxidanyl-propyl]piperazin-1-yl]ethanenitrile

Systemtic Name: 2-[4-[3-[4-(1,3-benzodioxol-4-ylamino)-6-methoxy-quinazolin-7-yl]oxy-2-oxidanyl-propyl]piperazin-1-yl]ethanenitrile Openeye Name: 2-[4-[3-[4-(1,3-benzodioxol-4-ylamino)-6-methoxy-quinazolin-7-yl]oxy-2-hydroxy-propyl]piperazin-1-yl]acetonitrile CAS Name: 2-[4-[3-[[4-(1,3-benzodioxol-4-ylamino)-6-methoxy-7-quinazolinyl]oxy]-2-hydroxypropyl]-1-piperazinyl]acetonitrile IUPAC Name: 2-[4-[3-[4-(1,3-benzodioxol-4-ylamino)-6-methoxyquinazolin-7-yl]oxy-2-hydroxypropyl]piperazin-1-yl]acetonitrile Traditional Name: 2-[4-[3-[4-(1,3-benzodioxol-4-ylamino)-6-methoxy-quinazolin-7-yl]oxy-2-hydroxy-propyl]piperazino]acetonitrile Formula: C25H28N6O5 MolecularWeight: 492.52702

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Descriptors Computed from Structure

Canonical SMILES:

COC1=C(C=C2C(=C1)C(=NC=N2)NC3=C4C(=CC=C3)OCO4)OCC(CN5CCN(CC5)CC#N)O

Isomeric SMILES

COC1=C(C=C2C(=C1)C(=NC=N2)NC3=C4C(=CC=C3)OCO4)OCC(CN5CCN(CC5)CC#N)O

InChI

InChI=1S/C25H28N6O5/c1-33-22-11-18-20(27-15-28-25(18)29-19-3-2-4-21-24(19)36-16-35-21)12-23(22)34-14-17(32)13-31-9-7-30(6-5-26)8-10-31/h2-4,11-12,15,17,32H,6-10,13-14,16H2,1H3,(H,27,28,29)