1-[2-[2-(6-fluorobenzimidazol-1-yl)-9-(8-fluoro-3,4-dihydro-2H-chromen-4-yl)-8-oxopurin-7-yl]acetyl]pyrrolidine-2-carboxylic acid

C28H23F2N7O5 — CID 59727064

IUPAC1-[2-[2-(6-fluorobenzimidazol-1-yl)-9-(8-fluoro-3,4-dihydro-2H-chromen-4-yl)-8-oxopurin-7-yl]acetyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1C(=O)Cn1c(=O)n(C2CCOc3c(F)cccc32)c2nc(-n3cnc4ccc(F)cc43)ncc21
InChIInChI=1S/C28H23F2N7O5/c29-15-6-7-18-21(11-15)36(14-32-18)27-31-12-22-25(33-27)37(19-8-10-42-24-16(19)3-1-4-17(24)30)28(41)35(22)13-23(38)34-9-2-5-20(34)26(39)40/h1,3-4,6-7,11-12,14,19-20H,2,5,8-10,13H2,(H,39,40)
InChIKeyOVUGJDZGRIBTEW-UHFFFAOYSA-N
MW575.53 g/mol
LogP2.66
Rot. Bonds5

About 1-[2-[2-(6-fluorobenzimidazol-1-yl)-9-(8-fluoro-3,4-dihydro-2H-chromen-4-yl)-8-oxopurin-7-yl]acetyl]pyrrolidine-2-carboxylic acid

1-[2-[2-(6-fluorobenzimidazol-1-yl)-9-(8-fluoro-3,4-dihydro-2H-chromen-4-yl)-8-oxopurin-7-yl]acetyl]pyrrolidine-2-carboxylic acid (PubChem CID 59727064) has the molecular formula C28H23F2N7O5 and a molecular weight of 575.53 g/mol. Its IUPAC name is 1-[2-[2-(6-fluorobenzimidazol-1-yl)-9-(8-fluoro-3,4-dihydro-2H-chromen-4-yl)-8-oxopurin-7-yl]acetyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[2-[2-(6-fluorobenzimidazol-1-yl)-9-(8-fluoro-3,4-dihydro-2H-chromen-4-yl)-8-oxopurin-7-yl]acetyl]pyrrolidine-2-carboxylic acid
PubChem CID59727064
Molecular FormulaC28H23F2N7O5
Molecular Weight575.53 g/mol
Exact Mass575.17
IUPAC Name1-[2-[2-(6-fluorobenzimidazol-1-yl)-9-(8-fluoro-3,4-dihydro-2H-chromen-4-yl)-8-oxopurin-7-yl]acetyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1C(=O)Cn1c(=O)n(C2CCOc3c(F)cccc32)c2nc(-n3cnc4ccc(F)cc43)ncc21
InChIInChI=1S/C28H23F2N7O5/c29-15-6-7-18-21(11-15)36(14-32-18)27-31-12-22-25(33-27)37(19-8-10-42-24-16(19)3-1-4-17(24)30)28(41)35(22)13-23(38)34-9-2-5-20(34)26(39)40/h1,3-4,6-7,11-12,14,19-20H,2,5,8-10,13H2,(H,39,40)
InChIKeyOVUGJDZGRIBTEW-UHFFFAOYSA-N
XLogP2.66
TPSA137.37 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.53
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

9-(6,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-2-(6-fluorobenzimidazol-1-yl)-7-(2-methylpropyl)purin-8-one
CID 59726940
2-(6-fluorobenzimidazol-1-yl)-9-[(4R)-8-fluoro-3,4-dihydro-2H-chromen-4-yl]purine
CID 91034354
2-(5-fluorobenzimidazol-1-yl)-9-(8-fluoro-3,4-dihydro-2H-chromen-4-yl)-7H-purin-8-one
CID 59726984
methyl 3-[2-(6-fluorobenzimidazol-1-yl)-7-(8-fluoro-3,4-dihydro-2H-chromen-4-yl)-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-5-yl]propanoate
CID 59726976
6-butyl-2-(6-fluorobenzimidazol-1-yl)-9-(8-fluoro-3,4-dihydro-2H-chromen-4-yl)-7H-purin-8-one
CID 76625643
tert-butyl N-[2-[2-(6-cyanobenzimidazol-1-yl)-9-(5,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-8-oxopurin-7-yl]ethyl]carbamate
CID 59726882
9-(3,4-dihydro-2H-chromen-4-yl)-2-(6-fluorobenzimidazol-1-yl)-N-methyl-8-oxo-7H-purine-6-carboxamide
CID 24831987
2-(6-fluorobenzimidazol-1-yl)-9-(oxan-4-yl)-7H-purin-8-one
CID 46880122
2-(benzimidazol-1-yl)-7-[(4S)-4-[2-(benzimidazol-1-yl)-8-oxo-7H-purin-9-yl]-6-fluoro-3,4-dihydro-2H-chromen-8-yl]-9-[(4S)-5,6-difluoro-3,4-dihydro-2H-chromen-4-yl]purin-8-one
CID 143306727
3-[9-[(4R)-3,4-dihydro-2H-chromen-4-yl]-8-oxo-7H-purin-2-yl]benzimidazole-5-carboxamide
CID 70798249
2-(6-aminobenzimidazol-1-yl)-9-[(1R,4R)-4-hydroxy-1,2,3,4-tetrahydronaphthalen-1-yl]-7-(3-methoxypropyl)purin-8-one
CID 89193078
2-(6-fluorobenzimidazol-1-yl)-9-(8-oxabicyclo[3.2.1]octan-3-yl)-7H-purin-8-one
CID 59846584

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(6-fluorobenzimidazol-1-yl)-9-(8-fluoro-3,4-dihydro-2H-chromen-4-yl)-8-oxopurin-7-yl]acetyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[2-[2-(6-fluorobenzimidazol-1-yl)-9-(8-fluoro-3,4-dihydro-2H-chromen-4-yl)-8-oxopurin-7-yl]acetyl]pyrrolidine-2-carboxylic acid (CID 59727064) is 1-[2-[2-(6-fluorobenzimidazol-1-yl)-9-(8-fluoro-3,4-dihydro-2H-chromen-4-yl)-8-oxopurin-7-yl]acetyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[2-[2-(6-fluorobenzimidazol-1-yl)-9-(8-fluoro-3,4-dihydro-2H-chromen-4-yl)-8-oxopurin-7-yl]acetyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[2-[2-(6-fluorobenzimidazol-1-yl)-9-(8-fluoro-3,4-dihydro-2H-chromen-4-yl)-8-oxopurin-7-yl]acetyl]pyrrolidine-2-carboxylic acid is O=C(O)C1CCCN1C(=O)Cn1c(=O)n(C2CCOc3c(F)cccc32)c2nc(-n3cnc4ccc(F)cc43)ncc21.
What is the InChIKey of 1-[2-[2-(6-fluorobenzimidazol-1-yl)-9-(8-fluoro-3,4-dihydro-2H-chromen-4-yl)-8-oxopurin-7-yl]acetyl]pyrrolidine-2-carboxylic acid?
The InChIKey is OVUGJDZGRIBTEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F2N7O5/c29-15-6-7-18-21(11-15)36(14-32-18)27-31-12-22-25(33-27)37(19-8-10-42-24-16(19)3-1-4-17(24)30)28(41)35(22)13-23(38)34-9-2-5-20(34)26(39)40/h1,3-4,6-7,11-12,14,19-20H,2,5,8-10,13H2,(H,39,40).
What are the key properties of 1-[2-[2-(6-fluorobenzimidazol-1-yl)-9-(8-fluoro-3,4-dihydro-2H-chromen-4-yl)-8-oxopurin-7-yl]acetyl]pyrrolidine-2-carboxylic acid?
1-[2-[2-(6-fluorobenzimidazol-1-yl)-9-(8-fluoro-3,4-dihydro-2H-chromen-4-yl)-8-oxopurin-7-yl]acetyl]pyrrolidine-2-carboxylic acid has a molecular weight of 575.53 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(6-fluorobenzimidazol-1-yl)-9-(8-fluoro-3,4-dihydro-2H-chromen-4-yl)-8-oxopurin-7-yl]acetyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 59727064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).