ethyl 4-[4-(6-butyl-3-methyl-1-phenyl-pyrazolo[3,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]-4-oxidanylidene-butanoate

Systemtic Name: ethyl 4-[4-(6-butyl-3-methyl-1-phenyl-pyrazolo[3,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]-4-oxidanylidene-butanoate Openeye Name: ethyl 4-[4-(6-butyl-3-methyl-1-phenyl-pyrazolo[3,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]-4-oxo-butanoate CAS Name: 4-[4-(6-butyl-3-methyl-1-phenyl-4-pyrazolo[3,4-d]pyrimidinyl)-1,4-diazepan-1-yl]-4-oxobutanoic acid ethyl ester IUPAC Name: ethyl 4-[4-(6-butyl-3-methyl-1-phenylpyrazolo[3,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]-4-oxobutanoate Traditional Name: 4-[4-(6-butyl-3-methyl-1-phenyl-pyrazolo[3,4-d]pyrimidin-4-yl)-1,4-diazepan-1-yl]-4-keto-butyric acid ethyl ester Formula: C27H36N6O3 MolecularWeight: 492.61314

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC1=NC2=C(C(=NN2C3=CC=CC=C3)C)C(=N1)N4CCCN(CC4)C(=O)CCC(=O)OCC

Isomeric SMILES

CCCCC1=NC2=C(C(=NN2C3=CC=CC=C3)C)C(=N1)N4CCCN(CC4)C(=O)CCC(=O)OCC

InChI

InChI=1S/C27H36N6O3/c1-4-6-13-22-28-26(25-20(3)30-33(27(25)29-22)21-11-8-7-9-12-21)32-17-10-16-31(18-19-32)23(34)14-15-24(35)36-5-2/h7-9,11-12H,4-6,10,13-19H2,1-3H3