(2R)-2-[[9-propan-2-yl-6-[(3-pyridin-2-ylphenyl)amino]purin-2-yl]amino]butan-1-ol hydrate

Systemtic Name: (2R)-2-[[9-propan-2-yl-6-[(3-pyridin-2-ylphenyl)amino]purin-2-yl]amino]butan-1-ol hydrate Openeye Name: (2R)-2-[[9-isopropyl-6-[3-(2-pyridyl)anilino]purin-2-yl]amino]butan-1-ol hydrate CAS Name: (2R)-2-[[9-propan-2-yl-6-[3-(2-pyridinyl)anilino]-2-purinyl]amino]-1-butanol hydrate IUPAC Name: (2R)-2-[[9-propan-2-yl-6-(3-pyridin-2-ylanilino)purin-2-yl]amino]butan-1-ol hydrate Traditional Name: (2R)-2-[[9-isopropyl-6-[3-(2-pyridyl)anilino]purin-2-yl]amino]butan-1-ol hydrate Formula: C23H29N7O2 MolecularWeight: 435.52206

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Descriptors Computed from Structure

Canonical SMILES:

CCC(CO)NC1=NC2=C(C(=N1)NC3=CC=CC(=C3)C4=CC=CC=N4)N=CN2C(C)C.O

Isomeric SMILES

CC[C@H](CO)NC1=NC2=C(C(=N1)NC3=CC=CC(=C3)C4=CC=CC=N4)N=CN2C(C)C.O

InChI

InChI=1S/C23H27N7O.H2O/c1-4-17(13-31)27-23-28-21(20-22(29-23)30(14-25-20)15(2)3)26-18-9-7-8-16(12-18)19-10-5-6-11-24-19;/h5-12,14-15,17,31H,4,13H2,1-3H3,(H2,26,27,28,29);1H2/t17-;/m1./s1