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

Systemtic Name: [2-[[4-(azepan-4-yl)pyrimidin-2-yl]amino]-2-pyrrolidin-1-yl-piperidin-1-yl] 4-oxidanylidenebutanoate Openeye Name: [2-[[4-(azepan-4-yl)pyrimidin-2-yl]amino]-2-pyrrolidin-1-yl-1-piperidyl] 4-oxobutanoate CAS Name: 4-oxobutanoic 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] 4-oxobutanoate Traditional Name: 4-ketobutyric acid [2-[[4-(azepan-4-yl)pyrimidin-2-yl]amino]-2-pyrrolidino-piperidino] ester Formula: C23H36N6O3 MolecularWeight: 444.57034

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C23H36N6O3/c30-18-6-8-21(31)32-29-17-2-1-11-23(29,28-15-3-4-16-28)27-22-25-14-10-20(26-22)19-7-5-12-24-13-9-19/h10,14,18-19,24H,1-9,11-13,15-17H2,(H,25,26,27)