[2-(azepan-1-yl)-2-[[4-(azepan-4-yl)pyrimidin-2-yl]amino]piperidin-1-yl] 5-oxidanylidenepentanoate

Systemtic Name: [2-(azepan-1-yl)-2-[[4-(azepan-4-yl)pyrimidin-2-yl]amino]piperidin-1-yl] 5-oxidanylidenepentanoate Openeye Name: [2-(azepan-1-yl)-2-[[4-(azepan-4-yl)pyrimidin-2-yl]amino]-1-piperidyl] 5-oxopentanoate CAS Name: 5-oxopentanoic acid [2-(1-azepanyl)-2-[[4-(4-azepanyl)-2-pyrimidinyl]amino]-1-piperidinyl] ester IUPAC Name: [2-(azepan-1-yl)-2-[[4-(azepan-4-yl)pyrimidin-2-yl]amino]piperidin-1-yl] 5-oxopentanoate Traditional Name: 5-ketovaleric acid [2-(azepan-1-yl)-2-[[4-(azepan-4-yl)pyrimidin-2-yl]amino]piperidino] ester Formula: C26H42N6O3 MolecularWeight: 486.65008

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Descriptors Computed from Structure

Canonical SMILES:

C1CCCN(CC1)C2(CCCCN2OC(=O)CCCC=O)NC3=NC=CC(=N3)C4CCCNCC4

Isomeric SMILES

C1CCCN(CC1)C2(CCCCN2OC(=O)CCCC=O)NC3=NC=CC(=N3)C4CCCNCC4

InChI

InChI=1S/C26H42N6O3/c33-21-8-3-11-24(34)35-32-20-7-4-14-26(32,31-18-5-1-2-6-19-31)30-25-28-17-13-23(29-25)22-10-9-15-27-16-12-22/h13,17,21-22,27H,1-12,14-16,18-20H2,(H,28,29,30)