2-[2-[[4-(azepan-4-yl)pyrimidin-2-yl]amino]-2-pyrrolidin-1-yl-piperidin-1-yl]sulfonylbenzenecarbonitrile

Systemtic Name: 2-[2-[[4-(azepan-4-yl)pyrimidin-2-yl]amino]-2-pyrrolidin-1-yl-piperidin-1-yl]sulfonylbenzenecarbonitrile Openeye Name: 2-[[2-[[4-(azepan-4-yl)pyrimidin-2-yl]amino]-2-pyrrolidin-1-yl-1-piperidyl]sulfonyl]benzonitrile CAS Name: 2-[[2-[[4-(4-azepanyl)-2-pyrimidinyl]amino]-2-(1-pyrrolidinyl)-1-piperidinyl]sulfonyl]benzonitrile IUPAC Name: 2-[2-[[4-(azepan-4-yl)pyrimidin-2-yl]amino]-2-pyrrolidin-1-ylpiperidin-1-yl]sulfonylbenzonitrile Traditional Name: 2-[2-[[4-(azepan-4-yl)pyrimidin-2-yl]amino]-2-pyrrolidino-piperidino]sulfonylbenzonitrile Formula: C26H35N7O2S MolecularWeight: 509.6668

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Descriptors Computed from Structure

Canonical SMILES:

C1CCN(C(C1)(NC2=NC=CC(=N2)C3CCCNCC3)N4CCCC4)S(=O)(=O)C5=CC=CC=C5C#N

Isomeric SMILES

C1CCN(C(C1)(NC2=NC=CC(=N2)C3CCCNCC3)N4CCCC4)S(=O)(=O)C5=CC=CC=C5C#N

InChI

InChI=1S/C26H35N7O2S/c27-20-22-8-1-2-10-24(22)36(34,35)33-19-4-3-13-26(33,32-17-5-6-18-32)31-25-29-16-12-23(30-25)21-9-7-14-28-15-11-21/h1-2,8,10,12,16,21,28H,3-7,9,11,13-15,17-19H2,(H,29,30,31)