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

Systemtic Name: [2-(azepan-1-yl)-2-[[4-(azepan-4-yl)pyrimidin-2-yl]amino]piperidin-1-yl] 4-oxidanylidenebutanoate Openeye Name: [2-(azepan-1-yl)-2-[[4-(azepan-4-yl)pyrimidin-2-yl]amino]-1-piperidyl] 4-oxobutanoate CAS Name: 4-oxobutanoic 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] 4-oxobutanoate Traditional Name: 4-ketobutyric acid [2-(azepan-1-yl)-2-[[4-(azepan-4-yl)pyrimidin-2-yl]amino]piperidino] ester Formula: C25H40N6O3 MolecularWeight: 472.6235

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C25H40N6O3/c32-20-8-10-23(33)34-31-19-6-3-13-25(31,30-17-4-1-2-5-18-30)29-24-27-16-12-22(28-24)21-9-7-14-26-15-11-21/h12,16,20-21,26H,1-11,13-15,17-19H2,(H,27,28,29)