3-[[5-bromanyl-4-[5-(phenylmethoxycarbonylamino)pentylamino]pyrimidin-2-yl]amino]benzoic acid

Systemtic Name: 3-[[5-bromanyl-4-[5-(phenylmethoxycarbonylamino)pentylamino]pyrimidin-2-yl]amino]benzoic acid Openeye Name: 3-[[4-[5-(benzyloxycarbonylamino)pentylamino]-5-bromo-pyrimidin-2-yl]amino]benzoic acid CAS Name: 3-[[5-bromo-4-[5-(phenylmethoxycarbonylamino)pentylamino]-2-pyrimidinyl]amino]benzoic acid IUPAC Name: 3-[[5-bromo-4-[5-(phenylmethoxycarbonylamino)pentylamino]pyrimidin-2-yl]amino]benzoic acid Traditional Name: 3-[[4-[5-(benzyloxycarbonylamino)pentylamino]-5-bromo-pyrimidin-2-yl]amino]benzoic acid Formula: C24H26BrN5O4 MolecularWeight: 528.39834

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C(C=C1)COC(=O)NCCCCCNC2=NC(=NC=C2Br)NC3=CC=CC(=C3)C(=O)O

Isomeric SMILES

C1=CC=C(C=C1)COC(=O)NCCCCCNC2=NC(=NC=C2Br)NC3=CC=CC(=C3)C(=O)O

InChI

InChI=1S/C24H26BrN5O4/c25-20-15-28-23(29-19-11-7-10-18(14-19)22(31)32)30-21(20)26-12-5-2-6-13-27-24(33)34-16-17-8-3-1-4-9-17/h1,3-4,7-11,14-15H,2,5-6,12-13,16H2,(H,27,33)(H,31,32)(H2,26,28,29,30)