9-[(4R)-5,8-difluoro-3,4-dihydro-2H-chromen-4-yl]-2-(6-fluorobenzimidazol-1-yl)-7-[3-(methylamino)propyl]purin-8-one

C25H22F3N7O2 — CID 59726917

IUPAC9-[(4R)-5,8-difluoro-3,4-dihydro-2H-chromen-4-yl]-2-(6-fluorobenzimidazol-1-yl)-7-[3-(methylamino)propyl]purin-8-one
SMILESCNCCCn1c(=O)n([C@@H]2CCOc3c(F)ccc(F)c32)c2nc(-n3cnc4ccc(F)cc43)ncc21
InChIInChI=1S/C25H22F3N7O2/c1-29-8-2-9-33-20-12-30-24(34-13-31-17-6-3-14(26)11-19(17)34)32-23(20)35(25(33)36)18-7-10-37-22-16(28)5-4-15(27)21(18)22/h3-6,11-13,18,29H,2,7-10H2,1H3/t18-/m1/s1
InChIKeyYVFNLFUOQHRZES-GOSISDBHSA-N
MW509.49 g/mol
LogP3.33
Rot. Bonds6

About 9-[(4R)-5,8-difluoro-3,4-dihydro-2H-chromen-4-yl]-2-(6-fluorobenzimidazol-1-yl)-7-[3-(methylamino)propyl]purin-8-one

9-[(4R)-5,8-difluoro-3,4-dihydro-2H-chromen-4-yl]-2-(6-fluorobenzimidazol-1-yl)-7-[3-(methylamino)propyl]purin-8-one (PubChem CID 59726917) has the molecular formula C25H22F3N7O2 and a molecular weight of 509.49 g/mol. Its IUPAC name is 9-[(4R)-5,8-difluoro-3,4-dihydro-2H-chromen-4-yl]-2-(6-fluorobenzimidazol-1-yl)-7-[3-(methylamino)propyl]purin-8-one.

Molecular Properties

Compound Name9-[(4R)-5,8-difluoro-3,4-dihydro-2H-chromen-4-yl]-2-(6-fluorobenzimidazol-1-yl)-7-[3-(methylamino)propyl]purin-8-one
PubChem CID59726917
Molecular FormulaC25H22F3N7O2
Molecular Weight509.49 g/mol
Exact Mass509.18
IUPAC Name9-[(4R)-5,8-difluoro-3,4-dihydro-2H-chromen-4-yl]-2-(6-fluorobenzimidazol-1-yl)-7-[3-(methylamino)propyl]purin-8-one
SMILESCNCCCn1c(=O)n([C@@H]2CCOc3c(F)ccc(F)c32)c2nc(-n3cnc4ccc(F)cc43)ncc21
InChIInChI=1S/C25H22F3N7O2/c1-29-8-2-9-33-20-12-30-24(34-13-31-17-6-3-14(26)11-19(17)34)32-23(20)35(25(33)36)18-7-10-37-22-16(28)5-4-15(27)21(18)22/h3-6,11-13,18,29H,2,7-10H2,1H3/t18-/m1/s1
InChIKeyYVFNLFUOQHRZES-GOSISDBHSA-N
XLogP3.33
TPSA91.79 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.49
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 9-[(4R)-5,8-difluoro-3,4-dihydro-2H-chromen-4-yl]-2-(6-fluorobenzimidazol-1-yl)-7-[3-(methylamino)propyl]purin-8-one?
The IUPAC name of 9-[(4R)-5,8-difluoro-3,4-dihydro-2H-chromen-4-yl]-2-(6-fluorobenzimidazol-1-yl)-7-[3-(methylamino)propyl]purin-8-one (CID 59726917) is 9-[(4R)-5,8-difluoro-3,4-dihydro-2H-chromen-4-yl]-2-(6-fluorobenzimidazol-1-yl)-7-[3-(methylamino)propyl]purin-8-one.
What is the SMILES notation for 9-[(4R)-5,8-difluoro-3,4-dihydro-2H-chromen-4-yl]-2-(6-fluorobenzimidazol-1-yl)-7-[3-(methylamino)propyl]purin-8-one?
The canonical SMILES for 9-[(4R)-5,8-difluoro-3,4-dihydro-2H-chromen-4-yl]-2-(6-fluorobenzimidazol-1-yl)-7-[3-(methylamino)propyl]purin-8-one is CNCCCn1c(=O)n([C@@H]2CCOc3c(F)ccc(F)c32)c2nc(-n3cnc4ccc(F)cc43)ncc21.
What is the InChIKey of 9-[(4R)-5,8-difluoro-3,4-dihydro-2H-chromen-4-yl]-2-(6-fluorobenzimidazol-1-yl)-7-[3-(methylamino)propyl]purin-8-one?
The InChIKey is YVFNLFUOQHRZES-GOSISDBHSA-N. The full InChI is InChI=1S/C25H22F3N7O2/c1-29-8-2-9-33-20-12-30-24(34-13-31-17-6-3-14(26)11-19(17)34)32-23(20)35(25(33)36)18-7-10-37-22-16(28)5-4-15(27)21(18)22/h3-6,11-13,18,29H,2,7-10H2,1H3/t18-/m1/s1.
What are the key properties of 9-[(4R)-5,8-difluoro-3,4-dihydro-2H-chromen-4-yl]-2-(6-fluorobenzimidazol-1-yl)-7-[3-(methylamino)propyl]purin-8-one?
9-[(4R)-5,8-difluoro-3,4-dihydro-2H-chromen-4-yl]-2-(6-fluorobenzimidazol-1-yl)-7-[3-(methylamino)propyl]purin-8-one has a molecular weight of 509.49 g/mol, XLogP of 3.33, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(4R)-5,8-difluoro-3,4-dihydro-2H-chromen-4-yl]-2-(6-fluorobenzimidazol-1-yl)-7-[3-(methylamino)propyl]purin-8-one is sourced from PubChem (CID 59726917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).