2-[2-[[5-(pyrimidin-2-ylamino)pentanoylamino]carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]ethanoic acid

Systemtic Name: 2-[2-[[5-(pyrimidin-2-ylamino)pentanoylamino]carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]ethanoic acid Openeye Name: 2-[2-[[5-(pyrimidin-2-ylamino)pentanoylamino]carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid CAS Name: 2-[2-[oxo-[[1-oxo-5-(2-pyrimidinylamino)pentyl]hydrazo]methyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid IUPAC Name: 2-[2-[[5-(pyrimidin-2-ylamino)pentanoylamino]carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid Traditional Name: 2-[2-[[5-(2-pyrimidylamino)pentanoylamino]carbamoyl]-3,4-dihydro-1H-isoquinolin-1-yl]acetic acid Formula: C21H26N6O4 MolecularWeight: 426.46894

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Descriptors Computed from Structure

Canonical SMILES:

C1CN(C(C2=CC=CC=C21)CC(=O)O)C(=O)NNC(=O)CCCCNC3=NC=CC=N3

Isomeric SMILES

C1CN(C(C2=CC=CC=C21)CC(=O)O)C(=O)NNC(=O)CCCCNC3=NC=CC=N3

InChI

InChI=1S/C21H26N6O4/c28-18(8-3-4-10-22-20-23-11-5-12-24-20)25-26-21(31)27-13-9-15-6-1-2-7-16(15)17(27)14-19(29)30/h1-2,5-7,11-12,17H,3-4,8-10,13-14H2,(H,25,28)(H,26,31)(H,29,30)(H,22,23,24)