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

Systemtic Name: [2-[[4-(azepan-4-yl)pyrimidin-2-yl]amino]-2-pyrrolidin-1-yl-piperidin-1-yl] 3-oxidanylidenepropanoate Openeye Name: [2-[[4-(azepan-4-yl)pyrimidin-2-yl]amino]-2-pyrrolidin-1-yl-1-piperidyl] 3-oxopropanoate CAS Name: 3-oxopropanoic acid [2-[[4-(4-azepanyl)-2-pyrimidinyl]amino]-2-(1-pyrrolidinyl)-1-piperidinyl] ester IUPAC Name: [2-[[4-(azepan-4-yl)pyrimidin-2-yl]amino]-2-pyrrolidin-1-ylpiperidin-1-yl] 3-oxopropanoate Traditional Name: 3-ketopropionic acid [2-[[4-(azepan-4-yl)pyrimidin-2-yl]amino]-2-pyrrolidino-piperidino] ester Formula: C22H34N6O3 MolecularWeight: 430.54376

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Descriptors Computed from Structure

Canonical SMILES:

C1CCN(C(C1)(NC2=NC=CC(=N2)C3CCCNCC3)N4CCCC4)OC(=O)CC=O

Isomeric SMILES

C1CCN(C(C1)(NC2=NC=CC(=N2)C3CCCNCC3)N4CCCC4)OC(=O)CC=O

InChI

InChI=1S/C22H34N6O3/c29-17-9-20(30)31-28-16-2-1-10-22(28,27-14-3-4-15-27)26-21-24-13-8-19(25-21)18-6-5-11-23-12-7-18/h8,13,17-18,23H,1-7,9-12,14-16H2,(H,24,25,26)