1-[6-azanyl-8-[3,5-bis(fluoranyl)phenyl]-9-cyclopropyl-purin-2-yl]-3-ethyl-pent-1-yn-3-ol

Systemtic Name: 1-[6-azanyl-8-[3,5-bis(fluoranyl)phenyl]-9-cyclopropyl-purin-2-yl]-3-ethyl-pent-1-yn-3-ol Openeye Name: 1-[6-amino-9-cyclopropyl-8-(3,5-difluorophenyl)purin-2-yl]-3-ethyl-pent-1-yn-3-ol CAS Name: 1-[6-amino-9-cyclopropyl-8-(3,5-difluorophenyl)-2-purinyl]-3-ethyl-1-pentyn-3-ol IUPAC Name: 1-[6-amino-9-cyclopropyl-8-(3,5-difluorophenyl)purin-2-yl]-3-ethylpent-1-yn-3-ol Traditional Name: 1-[6-amino-9-cyclopropyl-8-(3,5-difluorophenyl)purin-2-yl]-3-ethyl-pent-1-yn-3-ol Formula: C21H21F2N5O MolecularWeight: 397.421146

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Descriptors Computed from Structure

Canonical SMILES:

CCC(CC)(C#CC1=NC2=C(C(=N1)N)N=C(N2C3CC3)C4=CC(=CC(=C4)F)F)O

Isomeric SMILES

CCC(CC)(C#CC1=NC2=C(C(=N1)N)N=C(N2C3CC3)C4=CC(=CC(=C4)F)F)O

InChI

InChI=1S/C21H21F2N5O/c1-3-21(29,4-2)8-7-16-25-18(24)17-20(26-16)28(15-5-6-15)19(27-17)12-9-13(22)11-14(23)10-12/h9-11,15,29H,3-6H2,1-2H3,(H2,24,25,26)