acetylene;4-[9-[(2-ethoxy-3-fluorophenyl)methyl]-2-(6-fluorobenzimidazol-1-yl)-8-oxo-7H-purin-6-yl]butanenitrile

C27H23F2N7O2 — CID 143654608

About acetylene;4-[9-[(2-ethoxy-3-fluorophenyl)methyl]-2-(6-fluorobenzimidazol-1-yl)-8-oxo-7H-purin-6-yl]butanenitrile

acetylene;4-[9-[(2-ethoxy-3-fluorophenyl)methyl]-2-(6-fluorobenzimidazol-1-yl)-8-oxo-7H-purin-6-yl]butanenitrile (PubChem CID 143654608) has the molecular formula C27H23F2N7O2 and a molecular weight of 515.52 g/mol. Its IUPAC name is acetylene;4-[9-[(2-ethoxy-3-fluorophenyl)methyl]-2-(6-fluorobenzimidazol-1-yl)-8-oxo-7H-purin-6-yl]butanenitrile.

Molecular Properties

• Compound Name: acetylene;4-[9-[(2-ethoxy-3-fluorophenyl)methyl]-2-(6-fluorobenzimidazol-1-yl)-8-oxo-7H-purin-6-yl]butanenitrile
• PubChem CID: 143654608
• Molecular Formula: C27H23F2N7O2
• Molecular Weight: 515.52 g/mol
• Exact Mass: 515.19
• IUPAC Name: acetylene;4-[9-[(2-ethoxy-3-fluorophenyl)methyl]-2-(6-fluorobenzimidazol-1-yl)-8-oxo-7H-purin-6-yl]butanenitrile
• SMILES: C#C.CCOc1c(F)cccc1Cn1c(=O)[nH]c2c(CCCC#N)nc(-n3cnc4ccc(F)cc43)nc21
• InChI: InChI=1S/C25H21F2N7O2.C2H2/c1-2-36-22-15(6-5-7-17(22)27)13-33-23-21(31-25(33)35)19(8-3-4-11-28)30-24(32-23)34-14-29-18-10-9-16(26)12-20(18)34;1-2/h5-7,9-10,12,14H,2-4,8,13H2,1H3,(H,31,35);1-2H
• InChIKey: TVQVZVXDAATMRJ-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 114.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.52
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of acetylene;4-[9-[(2-ethoxy-3-fluorophenyl)methyl]-2-(6-fluorobenzimidazol-1-yl)-8-oxo-7H-purin-6-yl]butanenitrile?

The IUPAC name of acetylene;4-[9-[(2-ethoxy-3-fluorophenyl)methyl]-2-(6-fluorobenzimidazol-1-yl)-8-oxo-7H-purin-6-yl]butanenitrile (CID 143654608) is acetylene;4-[9-[(2-ethoxy-3-fluorophenyl)methyl]-2-(6-fluorobenzimidazol-1-yl)-8-oxo-7H-purin-6-yl]butanenitrile.

What is the SMILES notation for acetylene;4-[9-[(2-ethoxy-3-fluorophenyl)methyl]-2-(6-fluorobenzimidazol-1-yl)-8-oxo-7H-purin-6-yl]butanenitrile?

The canonical SMILES for acetylene;4-[9-[(2-ethoxy-3-fluorophenyl)methyl]-2-(6-fluorobenzimidazol-1-yl)-8-oxo-7H-purin-6-yl]butanenitrile is C#C.CCOc1c(F)cccc1Cn1c(=O)[nH]c2c(CCCC#N)nc(-n3cnc4ccc(F)cc43)nc21.

What is the InChIKey of acetylene;4-[9-[(2-ethoxy-3-fluorophenyl)methyl]-2-(6-fluorobenzimidazol-1-yl)-8-oxo-7H-purin-6-yl]butanenitrile?

The InChIKey is TVQVZVXDAATMRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F2N7O2.C2H2/c1-2-36-22-15(6-5-7-17(22)27)13-33-23-21(31-25(33)35)19(8-3-4-11-28)30-24(32-23)34-14-29-18-10-9-16(26)12-20(18)34;1-2/h5-7,9-10,12,14H,2-4,8,13H2,1H3,(H,31,35);1-2H.

What are the key properties of acetylene;4-[9-[(2-ethoxy-3-fluorophenyl)methyl]-2-(6-fluorobenzimidazol-1-yl)-8-oxo-7H-purin-6-yl]butanenitrile?

acetylene;4-[9-[(2-ethoxy-3-fluorophenyl)methyl]-2-(6-fluorobenzimidazol-1-yl)-8-oxo-7H-purin-6-yl]butanenitrile has a molecular weight of 515.52 g/mol, XLogP of 4.28, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for acetylene;4-[9-[(2-ethoxy-3-fluorophenyl)methyl]-2-(6-fluorobenzimidazol-1-yl)-8-oxo-7H-purin-6-yl]butanenitrile is sourced from PubChem (CID 143654608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).