2-(6-fluorobenzimidazol-1-yl)-6-[5-fluoro-1-[8-oxo-9-(1-pyridin-3-ylethyl)-7H-purin-2-yl]benzimidazol-2-yl]-9-(1-pyridin-3-ylethyl)-7H-purin-8-one

C38H26F2N14O2 — CID 143306757

IUPAC2-(6-fluorobenzimidazol-1-yl)-6-[5-fluoro-1-[8-oxo-9-(1-pyridin-3-ylethyl)-7H-purin-2-yl]benzimidazol-2-yl]-9-(1-pyridin-3-ylethyl)-7H-purin-8-one
SMILESCC(c1cccnc1)n1c(=O)[nH]c2cnc(-n3c(-c4nc(-n5cnc6ccc(F)cc65)nc5c4[nH]c(=O)n5C(C)c4cccnc4)nc4cc(F)ccc43)nc21
InChIInChI=1S/C38H26F2N14O2/c1-19(21-5-3-11-41-15-21)52-32-27(46-37(52)55)17-43-35(49-32)54-28-10-8-23(39)13-26(28)45-33(54)30-31-34(53(38(56)48-31)20(2)22-6-4-12-42-16-22)50-36(47-30)51-18-44-25-9-7-24(40)14-29(25)51/h3-20H,1-2H3,(H,46,55)(H,48,56)
InChIKeyMBSKVXFYAYDHAF-UHFFFAOYSA-N
MW748.72 g/mol
LogP5.18
Rot. Bonds7

About 2-(6-fluorobenzimidazol-1-yl)-6-[5-fluoro-1-[8-oxo-9-(1-pyridin-3-ylethyl)-7H-purin-2-yl]benzimidazol-2-yl]-9-(1-pyridin-3-ylethyl)-7H-purin-8-one

2-(6-fluorobenzimidazol-1-yl)-6-[5-fluoro-1-[8-oxo-9-(1-pyridin-3-ylethyl)-7H-purin-2-yl]benzimidazol-2-yl]-9-(1-pyridin-3-ylethyl)-7H-purin-8-one (PubChem CID 143306757) has the molecular formula C38H26F2N14O2 and a molecular weight of 748.72 g/mol. Its IUPAC name is 2-(6-fluorobenzimidazol-1-yl)-6-[5-fluoro-1-[8-oxo-9-(1-pyridin-3-ylethyl)-7H-purin-2-yl]benzimidazol-2-yl]-9-(1-pyridin-3-ylethyl)-7H-purin-8-one.

Molecular Properties

Compound Name2-(6-fluorobenzimidazol-1-yl)-6-[5-fluoro-1-[8-oxo-9-(1-pyridin-3-ylethyl)-7H-purin-2-yl]benzimidazol-2-yl]-9-(1-pyridin-3-ylethyl)-7H-purin-8-one
PubChem CID143306757
Molecular FormulaC38H26F2N14O2
Molecular Weight748.72 g/mol
Exact Mass748.23
IUPAC Name2-(6-fluorobenzimidazol-1-yl)-6-[5-fluoro-1-[8-oxo-9-(1-pyridin-3-ylethyl)-7H-purin-2-yl]benzimidazol-2-yl]-9-(1-pyridin-3-ylethyl)-7H-purin-8-one
SMILESCC(c1cccnc1)n1c(=O)[nH]c2cnc(-n3c(-c4nc(-n5cnc6ccc(F)cc65)nc5c4[nH]c(=O)n5C(C)c4cccnc4)nc4cc(F)ccc43)nc21
InChIInChI=1S/C38H26F2N14O2/c1-19(21-5-3-11-41-15-21)52-32-27(46-37(52)55)17-43-35(49-32)54-28-10-8-23(39)13-26(28)45-33(54)30-31-34(53(38(56)48-31)20(2)22-6-4-12-42-16-22)50-36(47-30)51-18-44-25-9-7-24(40)14-29(25)51/h3-20H,1-2H3,(H,46,55)(H,48,56)
InChIKeyMBSKVXFYAYDHAF-UHFFFAOYSA-N
XLogP5.18
TPSA188.56 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500748.72
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze 2-(6-fluorobenzimidazol-1-yl)-6-[5-fluoro-1-[8-oxo-9-(1-pyridin-3-ylethyl)-7H-purin-2-yl]benzimidazol-2-yl]-9-(1-pyridin-3-ylethyl)-7H-purin-8-one with MolForge

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Related Compounds

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1-[2-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-7,8-dihydro-5H-1,6-naphthyridin-6-yl]-2-pyrrolidin-1-ylpropan-1-one
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Frequently Asked Questions

What is the IUPAC name of 2-(6-fluorobenzimidazol-1-yl)-6-[5-fluoro-1-[8-oxo-9-(1-pyridin-3-ylethyl)-7H-purin-2-yl]benzimidazol-2-yl]-9-(1-pyridin-3-ylethyl)-7H-purin-8-one?
The IUPAC name of 2-(6-fluorobenzimidazol-1-yl)-6-[5-fluoro-1-[8-oxo-9-(1-pyridin-3-ylethyl)-7H-purin-2-yl]benzimidazol-2-yl]-9-(1-pyridin-3-ylethyl)-7H-purin-8-one (CID 143306757) is 2-(6-fluorobenzimidazol-1-yl)-6-[5-fluoro-1-[8-oxo-9-(1-pyridin-3-ylethyl)-7H-purin-2-yl]benzimidazol-2-yl]-9-(1-pyridin-3-ylethyl)-7H-purin-8-one.
What is the SMILES notation for 2-(6-fluorobenzimidazol-1-yl)-6-[5-fluoro-1-[8-oxo-9-(1-pyridin-3-ylethyl)-7H-purin-2-yl]benzimidazol-2-yl]-9-(1-pyridin-3-ylethyl)-7H-purin-8-one?
The canonical SMILES for 2-(6-fluorobenzimidazol-1-yl)-6-[5-fluoro-1-[8-oxo-9-(1-pyridin-3-ylethyl)-7H-purin-2-yl]benzimidazol-2-yl]-9-(1-pyridin-3-ylethyl)-7H-purin-8-one is CC(c1cccnc1)n1c(=O)[nH]c2cnc(-n3c(-c4nc(-n5cnc6ccc(F)cc65)nc5c4[nH]c(=O)n5C(C)c4cccnc4)nc4cc(F)ccc43)nc21.
What is the InChIKey of 2-(6-fluorobenzimidazol-1-yl)-6-[5-fluoro-1-[8-oxo-9-(1-pyridin-3-ylethyl)-7H-purin-2-yl]benzimidazol-2-yl]-9-(1-pyridin-3-ylethyl)-7H-purin-8-one?
The InChIKey is MBSKVXFYAYDHAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H26F2N14O2/c1-19(21-5-3-11-41-15-21)52-32-27(46-37(52)55)17-43-35(49-32)54-28-10-8-23(39)13-26(28)45-33(54)30-31-34(53(38(56)48-31)20(2)22-6-4-12-42-16-22)50-36(47-30)51-18-44-25-9-7-24(40)14-29(25)51/h3-20H,1-2H3,(H,46,55)(H,48,56).
What are the key properties of 2-(6-fluorobenzimidazol-1-yl)-6-[5-fluoro-1-[8-oxo-9-(1-pyridin-3-ylethyl)-7H-purin-2-yl]benzimidazol-2-yl]-9-(1-pyridin-3-ylethyl)-7H-purin-8-one?
2-(6-fluorobenzimidazol-1-yl)-6-[5-fluoro-1-[8-oxo-9-(1-pyridin-3-ylethyl)-7H-purin-2-yl]benzimidazol-2-yl]-9-(1-pyridin-3-ylethyl)-7H-purin-8-one has a molecular weight of 748.72 g/mol, XLogP of 5.18, 7 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-fluorobenzimidazol-1-yl)-6-[5-fluoro-1-[8-oxo-9-(1-pyridin-3-ylethyl)-7H-purin-2-yl]benzimidazol-2-yl]-9-(1-pyridin-3-ylethyl)-7H-purin-8-one is sourced from PubChem (CID 143306757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).