(4-azanyl-6-phenylazanyl-1,3,5-triazin-2-yl)methyl 2-[(5S,7R)-3-bromanyl-1-adamantyl]ethanoate

Systemtic Name: (4-azanyl-6-phenylazanyl-1,3,5-triazin-2-yl)methyl 2-[(5S,7R)-3-bromanyl-1-adamantyl]ethanoate Openeye Name: (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 2-[(5S,7R)-3-bromo-1-adamantyl]acetate CAS Name: 2-[(5S,7R)-3-bromo-1-adamantyl]acetic acid (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl ester IUPAC Name: (4-amino-6-anilino-1,3,5-triazin-2-yl)methyl 2-[(5S,7R)-3-bromo-1-adamantyl]acetate Traditional Name: 2-[(5S,7R)-3-bromo-1-adamantyl]acetic acid (4-amino-6-anilino-s-triazin-2-yl)methyl ester Formula: C22H26BrN5O2 MolecularWeight: 472.37814

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Descriptors Computed from Structure

Canonical SMILES:

C1C2CC3(CC1CC(C2)(C3)Br)CC(=O)OCC4=NC(=NC(=N4)NC5=CC=CC=C5)N

Isomeric SMILES

C1[C@@H]2CC3(C[C@H]1CC(C2)(C3)Br)CC(=O)OCC4=NC(=NC(=N4)NC5=CC=CC=C5)N

InChI

InChI=1S/C22H26BrN5O2/c23-22-9-14-6-15(10-22)8-21(7-14,13-22)11-18(29)30-12-17-26-19(24)28-20(27-17)25-16-4-2-1-3-5-16/h1-5,14-15H,6-13H2,(H3,24,25,26,27,28)/t14-,15+,21?,22?