6-[4-(1-benzothiophen-5-ylmethyl)piperazin-1-yl]-N,N-bis(prop-2-enyl)pyrimidin-4-amine; (E)-but-2-enedioate

Systemtic Name: 6-[4-(1-benzothiophen-5-ylmethyl)piperazin-1-yl]-N,N-bis(prop-2-enyl)pyrimidin-4-amine; (E)-but-2-enedioate Openeye Name: (E)-but-2-enedioate; N,N-diallyl-6-[4-(benzothiophen-5-ylmethyl)piperazin-1-yl]pyrimidin-4-amine CAS Name: 6-[4-(1-benzothiophen-5-ylmethyl)-1-piperazinyl]-N,N-bis(prop-2-enyl)-4-pyrimidinamine; (E)-2-butenedioate IUPAC Name: 6-[4-(1-benzothiophen-5-ylmethyl)piperazin-1-yl]-N,N-bis(prop-2-enyl)pyrimidin-4-amine; (E)-but-2-enedioate Traditional Name: diallyl-[6-[4-(benzothiophen-5-ylmethyl)piperazino]pyrimidin-4-yl]amine fumarate Formula: C27H29N5O4S-2 MolecularWeight: 519.61526

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Descriptors Computed from Structure

Canonical SMILES:

C=CCN(CC=C)C1=NC=NC(=C1)N2CCN(CC2)CC3=CC4=C(C=C3)SC=C4.C(=CC(=O)[O-])C(=O)[O-]

Isomeric SMILES

C=CCN(CC=C)C1=NC=NC(=C1)N2CCN(CC2)CC3=CC4=C(C=C3)SC=C4.C(=C/C(=O)[O-])\C(=O)[O-]

InChI

InChI=1S/C23H27N5S.C4H4O4/c1-3-8-27(9-4-2)22-16-23(25-18-24-22)28-12-10-26(11-13-28)17-19-5-6-21-20(15-19)7-14-29-21;5-3(6)1-2-4(7)8/h3-7,14-16,18H,1-2,8-13,17H2;1-2H,(H,5,6)(H,7,8)/p-2/b;2-1+