3-[9-(6,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-7-[3-(methylamino)propyl]-8-oxopurin-2-yl]benzimidazole-5-carbonitrile

C26H22F2N8O2 — CID 59726885

IUPAC3-[9-(6,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-7-[3-(methylamino)propyl]-8-oxopurin-2-yl]benzimidazole-5-carbonitrile
SMILESCNCCCn1c(=O)n(C2CCOc3c(F)cc(F)cc32)c2nc(-n3cnc4ccc(C#N)cc43)ncc21
InChIInChI=1S/C26H22F2N8O2/c1-30-6-2-7-34-22-13-31-25(35-14-32-19-4-3-15(12-29)9-21(19)35)33-24(22)36(26(34)37)20-5-8-38-23-17(20)10-16(27)11-18(23)28/h3-4,9-11,13-14,20,30H,2,5-8H2,1H3
InChIKeyATELYAAUJZXVIL-UHFFFAOYSA-N
MW516.51 g/mol
LogP3.06
Rot. Bonds6

About 3-[9-(6,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-7-[3-(methylamino)propyl]-8-oxopurin-2-yl]benzimidazole-5-carbonitrile

3-[9-(6,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-7-[3-(methylamino)propyl]-8-oxopurin-2-yl]benzimidazole-5-carbonitrile (PubChem CID 59726885) has the molecular formula C26H22F2N8O2 and a molecular weight of 516.51 g/mol. Its IUPAC name is 3-[9-(6,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-7-[3-(methylamino)propyl]-8-oxopurin-2-yl]benzimidazole-5-carbonitrile.

Molecular Properties

Compound Name3-[9-(6,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-7-[3-(methylamino)propyl]-8-oxopurin-2-yl]benzimidazole-5-carbonitrile
PubChem CID59726885
Molecular FormulaC26H22F2N8O2
Molecular Weight516.51 g/mol
Exact Mass516.18
IUPAC Name3-[9-(6,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-7-[3-(methylamino)propyl]-8-oxopurin-2-yl]benzimidazole-5-carbonitrile
SMILESCNCCCn1c(=O)n(C2CCOc3c(F)cc(F)cc32)c2nc(-n3cnc4ccc(C#N)cc43)ncc21
InChIInChI=1S/C26H22F2N8O2/c1-30-6-2-7-34-22-13-31-25(35-14-32-19-4-3-15(12-29)9-21(19)35)33-24(22)36(26(34)37)20-5-8-38-23-17(20)10-16(27)11-18(23)28/h3-4,9-11,13-14,20,30H,2,5-8H2,1H3
InChIKeyATELYAAUJZXVIL-UHFFFAOYSA-N
XLogP3.06
TPSA115.58 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.51
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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 3-[9-(6,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-7-[3-(methylamino)propyl]-8-oxopurin-2-yl]benzimidazole-5-carbonitrile?
The IUPAC name of 3-[9-(6,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-7-[3-(methylamino)propyl]-8-oxopurin-2-yl]benzimidazole-5-carbonitrile (CID 59726885) is 3-[9-(6,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-7-[3-(methylamino)propyl]-8-oxopurin-2-yl]benzimidazole-5-carbonitrile.
What is the SMILES notation for 3-[9-(6,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-7-[3-(methylamino)propyl]-8-oxopurin-2-yl]benzimidazole-5-carbonitrile?
The canonical SMILES for 3-[9-(6,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-7-[3-(methylamino)propyl]-8-oxopurin-2-yl]benzimidazole-5-carbonitrile is CNCCCn1c(=O)n(C2CCOc3c(F)cc(F)cc32)c2nc(-n3cnc4ccc(C#N)cc43)ncc21.
What is the InChIKey of 3-[9-(6,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-7-[3-(methylamino)propyl]-8-oxopurin-2-yl]benzimidazole-5-carbonitrile?
The InChIKey is ATELYAAUJZXVIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F2N8O2/c1-30-6-2-7-34-22-13-31-25(35-14-32-19-4-3-15(12-29)9-21(19)35)33-24(22)36(26(34)37)20-5-8-38-23-17(20)10-16(27)11-18(23)28/h3-4,9-11,13-14,20,30H,2,5-8H2,1H3.
What are the key properties of 3-[9-(6,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-7-[3-(methylamino)propyl]-8-oxopurin-2-yl]benzimidazole-5-carbonitrile?
3-[9-(6,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-7-[3-(methylamino)propyl]-8-oxopurin-2-yl]benzimidazole-5-carbonitrile has a molecular weight of 516.51 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[9-(6,8-difluoro-3,4-dihydro-2H-chromen-4-yl)-7-[3-(methylamino)propyl]-8-oxopurin-2-yl]benzimidazole-5-carbonitrile is sourced from PubChem (CID 59726885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).