Molecule ID: 448972

IUPAC Name: 8-[(2-chloro-3,4,5-trimethoxyphenyl)methyl]-2-fluoro-9-pent-4-ynylpurin-6-amine

Description: The molecule is a member of the class of 6-aminopurines that is 2-fluoroadenine carrying additional 2-chloro-3,4,5-trimethoxybenzyl and pent-4-yn-1-yl substituents at positions 8 and 9 respectively. It has a role as a Hsp90 inhibitor and an antineoplastic agent. It is a member of 6-aminopurines, an organofluorine compound, an acetylenic compound, a member of methoxybenzenes and a member of monochlorobenzenes. It derives from an adenine.

SMILES: C#CCCCn1c(Cc2cc(OC)c(OC)c(OC)c2Cl)nc2c(N)nc(F)nc21

SELFIES: [C][#C][C][C][C][N][C][Branch2][Ring1][#Branch1][C][C][=C][C][Branch1][Ring1][O][C][=C][Branch1][Ring1][O][C][C][Branch1][Ring1][O][C][=C][Ring1][N][Cl][=N][C][=C][Branch1][C][N][N][=C][Branch1][C][F][N][=C][Ring1][Branch2][Ring2][Ring1][=Branch2]

InChI: InChI=1S/C20H21ClFN5O3/c1-5-6-7-8-27-13(24-15-18(23)25-20(22)26-19(15)27)10-11-9-12(28-2)16(29-3)17(30-4)14(11)21/h1,9H,6-8,10H2,2-4H3,(H2,23,25,26)

Molecular Properties:
- Polar Surface Area: 97.3 Ų
- LogP: 3.5