[2-(azepan-1-yl)-2-[[4-(azepan-4-yl)pyrimidin-2-yl]amino]piperidin-1-yl] 3-oxidanylidenepropanoate

Systemtic Name: [2-(azepan-1-yl)-2-[[4-(azepan-4-yl)pyrimidin-2-yl]amino]piperidin-1-yl] 3-oxidanylidenepropanoate Openeye Name: [2-(azepan-1-yl)-2-[[4-(azepan-4-yl)pyrimidin-2-yl]amino]-1-piperidyl] 3-oxopropanoate CAS Name: 3-oxopropanoic 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] 3-oxopropanoate Traditional Name: 3-ketopropionic acid [2-(azepan-1-yl)-2-[[4-(azepan-4-yl)pyrimidin-2-yl]amino]piperidino] ester Formula: C24H38N6O3 MolecularWeight: 458.59692

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C24H38N6O3/c31-19-11-22(32)33-30-18-6-3-12-24(30,29-16-4-1-2-5-17-29)28-23-26-15-10-21(27-23)20-8-7-13-25-14-9-20/h10,15,19-20,25H,1-9,11-14,16-18H2,(H,26,27,28)