3-[9-[(4R)-5,8-difluoro-3,4-dihydro-2H-chromen-4-yl]-8-oxo-7-prop-2-enylpurin-2-yl]benzimidazole-5-carbonitrile

C25H17F2N7O2 — CID 59726883

IUPAC3-[9-[(4R)-5,8-difluoro-3,4-dihydro-2H-chromen-4-yl]-8-oxo-7-prop-2-enylpurin-2-yl]benzimidazole-5-carbonitrile
SMILESC=CCn1c(=O)n([C@@H]2CCOc3c(F)ccc(F)c32)c2nc(-n3cnc4ccc(C#N)cc43)ncc21
InChIInChI=1S/C25H17F2N7O2/c1-2-8-32-20-12-29-24(33-13-30-17-6-3-14(11-28)10-19(17)33)31-23(20)34(25(32)35)18-7-9-36-22-16(27)5-4-15(26)21(18)22/h2-6,10,12-13,18H,1,7-9H2/t18-/m1/s1
InChIKeyRRYPOBHLIGRUQA-GOSISDBHSA-N
MW485.45 g/mol
LogP3.64
Rot. Bonds4

About 3-[9-[(4R)-5,8-difluoro-3,4-dihydro-2H-chromen-4-yl]-8-oxo-7-prop-2-enylpurin-2-yl]benzimidazole-5-carbonitrile

3-[9-[(4R)-5,8-difluoro-3,4-dihydro-2H-chromen-4-yl]-8-oxo-7-prop-2-enylpurin-2-yl]benzimidazole-5-carbonitrile (PubChem CID 59726883) has the molecular formula C25H17F2N7O2 and a molecular weight of 485.45 g/mol. Its IUPAC name is 3-[9-[(4R)-5,8-difluoro-3,4-dihydro-2H-chromen-4-yl]-8-oxo-7-prop-2-enylpurin-2-yl]benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name3-[9-[(4R)-5,8-difluoro-3,4-dihydro-2H-chromen-4-yl]-8-oxo-7-prop-2-enylpurin-2-yl]benzimidazole-5-carbonitrile
PubChem CID59726883
Molecular FormulaC25H17F2N7O2
Molecular Weight485.45 g/mol
Exact Mass485.14
IUPAC Name3-[9-[(4R)-5,8-difluoro-3,4-dihydro-2H-chromen-4-yl]-8-oxo-7-prop-2-enylpurin-2-yl]benzimidazole-5-carbonitrile
SMILESC=CCn1c(=O)n([C@@H]2CCOc3c(F)ccc(F)c32)c2nc(-n3cnc4ccc(C#N)cc43)ncc21
InChIInChI=1S/C25H17F2N7O2/c1-2-8-32-20-12-29-24(33-13-30-17-6-3-14(11-28)10-19(17)33)31-23(20)34(25(32)35)18-7-9-36-22-16(27)5-4-15(26)21(18)22/h2-6,10,12-13,18H,1,7-9H2/t18-/m1/s1
InChIKeyRRYPOBHLIGRUQA-GOSISDBHSA-N
XLogP3.64
TPSA103.55 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.45
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[9-[(4R)-5,8-difluoro-3,4-dihydro-2H-chromen-4-yl]-8-oxo-7-prop-2-enylpurin-2-yl]benzimidazole-5-carbonitrile?
The IUPAC name of 3-[9-[(4R)-5,8-difluoro-3,4-dihydro-2H-chromen-4-yl]-8-oxo-7-prop-2-enylpurin-2-yl]benzimidazole-5-carbonitrile (CID 59726883) is 3-[9-[(4R)-5,8-difluoro-3,4-dihydro-2H-chromen-4-yl]-8-oxo-7-prop-2-enylpurin-2-yl]benzimidazole-5-carbonitrile.
What is the SMILES notation for 3-[9-[(4R)-5,8-difluoro-3,4-dihydro-2H-chromen-4-yl]-8-oxo-7-prop-2-enylpurin-2-yl]benzimidazole-5-carbonitrile?
The canonical SMILES for 3-[9-[(4R)-5,8-difluoro-3,4-dihydro-2H-chromen-4-yl]-8-oxo-7-prop-2-enylpurin-2-yl]benzimidazole-5-carbonitrile is C=CCn1c(=O)n([C@@H]2CCOc3c(F)ccc(F)c32)c2nc(-n3cnc4ccc(C#N)cc43)ncc21.
What is the InChIKey of 3-[9-[(4R)-5,8-difluoro-3,4-dihydro-2H-chromen-4-yl]-8-oxo-7-prop-2-enylpurin-2-yl]benzimidazole-5-carbonitrile?
The InChIKey is RRYPOBHLIGRUQA-GOSISDBHSA-N. The full InChI is InChI=1S/C25H17F2N7O2/c1-2-8-32-20-12-29-24(33-13-30-17-6-3-14(11-28)10-19(17)33)31-23(20)34(25(32)35)18-7-9-36-22-16(27)5-4-15(26)21(18)22/h2-6,10,12-13,18H,1,7-9H2/t18-/m1/s1.
What are the key properties of 3-[9-[(4R)-5,8-difluoro-3,4-dihydro-2H-chromen-4-yl]-8-oxo-7-prop-2-enylpurin-2-yl]benzimidazole-5-carbonitrile?
3-[9-[(4R)-5,8-difluoro-3,4-dihydro-2H-chromen-4-yl]-8-oxo-7-prop-2-enylpurin-2-yl]benzimidazole-5-carbonitrile has a molecular weight of 485.45 g/mol, XLogP of 3.64, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9-[(4R)-5,8-difluoro-3,4-dihydro-2H-chromen-4-yl]-8-oxo-7-prop-2-enylpurin-2-yl]benzimidazole-5-carbonitrile is sourced from PubChem (CID 59726883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).