5-fluoro-3-phenyl-2-[1-(7H-purin-6-ylamino)ethyl]benzimidazole-4-carboxylic acid

C21H16FN7O2 — CID 77456365

IUPAC5-fluoro-3-phenyl-2-[1-(7H-purin-6-ylamino)ethyl]benzimidazole-4-carboxylic acid
SMILESCC(Nc1ncnc2nc[nH]c12)c1nc2ccc(F)c(C(=O)O)c2n1-c1ccccc1
InChIInChI=1S/C21H16FN7O2/c1-11(27-19-16-18(24-9-23-16)25-10-26-19)20-28-14-8-7-13(22)15(21(30)31)17(14)29(20)12-5-3-2-4-6-12/h2-11H,1H3,(H,30,31)(H2,23,24,25,26,27)
InChIKeyNXEUJUZCQSQDML-UHFFFAOYSA-N
MW417.40 g/mol
LogP3.70
Rot. Bonds5

About 5-fluoro-3-phenyl-2-[1-(7H-purin-6-ylamino)ethyl]benzimidazole-4-carboxylic acid

5-fluoro-3-phenyl-2-[1-(7H-purin-6-ylamino)ethyl]benzimidazole-4-carboxylic acid (PubChem CID 77456365) has the molecular formula C21H16FN7O2 and a molecular weight of 417.40 g/mol. Its IUPAC name is 5-fluoro-3-phenyl-2-[1-(7H-purin-6-ylamino)ethyl]benzimidazole-4-carboxylic acid.

Molecular Properties

Compound Name5-fluoro-3-phenyl-2-[1-(7H-purin-6-ylamino)ethyl]benzimidazole-4-carboxylic acid
PubChem CID77456365
Molecular FormulaC21H16FN7O2
Molecular Weight417.40 g/mol
Exact Mass417.13
IUPAC Name5-fluoro-3-phenyl-2-[1-(7H-purin-6-ylamino)ethyl]benzimidazole-4-carboxylic acid
SMILESCC(Nc1ncnc2nc[nH]c12)c1nc2ccc(F)c(C(=O)O)c2n1-c1ccccc1
InChIInChI=1S/C21H16FN7O2/c1-11(27-19-16-18(24-9-23-16)25-10-26-19)20-28-14-8-7-13(22)15(21(30)31)17(14)29(20)12-5-3-2-4-6-12/h2-11H,1H3,(H,30,31)(H2,23,24,25,26,27)
InChIKeyNXEUJUZCQSQDML-UHFFFAOYSA-N
XLogP3.70
TPSA121.61 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.40
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 5-fluoro-3-phenyl-2-[1-(7H-purin-6-ylamino)ethyl]benzimidazole-4-carboxylic acid with MolForge

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Related Compounds

US11028054, Example 111
CID 135313634
2-[5-[(2-Ethyl-4-methyl-6-pyridin-2-ylbenzimidazol-1-yl)methyl]indol-1-yl]benzoic acid
CID 127053346
3-[2-Chloranyl-6-(methylamino)purin-9-yl]benzoic acid
CID 169449345
2-[5-[(4-Methyl-2-propyl-6-pyridin-2-ylbenzimidazol-1-yl)methyl]indol-1-yl]benzoic acid
CID 127053325
2-[5-[(2-Butyl-4-methyl-6-pyridin-2-ylbenzimidazol-1-yl)methyl]indol-1-yl]benzoic acid
CID 127053326
5-fluoro-3-(4-hydroxyphenyl)-2-[(1S)-1-(7H-purin-6-ylamino)propyl]quinazolin-4-one
CID 137637299
5-[8-(ethylamino)-6-fluoro-4-[3-(trifluoromethyl)pyrazol-1-yl]-9H-pyrido[2,3-b]indol-3-yl]pyridine-3-carboxylic acid
CID 162670615
1-cyclohexyl-2-(1H-imidazol-2-yl)benzimidazole-5-carboxylic acid
CID 491097
1-cyclohexyl-2-(1H-pyrrol-2-yl)benzimidazole-5-carboxylic acid
CID 513911
2-{3-[2-(1H-benzimidazol-2-yl)-2-cyanovinyl]-2,5-dimethyl-1H-pyrrol-1-yl}benzoic acid
CID 5739378
1-Methyl-2-[(pyrazolo[1,5-a]pyrimidine-3-carbonylamino)methyl]benzimidazole-4-carboxylic acid
CID 164866578
2-(2,6-Difluorophenyl)-1-[(2,6-difluorophenyl)methyl]benzimidazole-4-carboxylic acid
CID 22482468

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-3-phenyl-2-[1-(7H-purin-6-ylamino)ethyl]benzimidazole-4-carboxylic acid?
The IUPAC name of 5-fluoro-3-phenyl-2-[1-(7H-purin-6-ylamino)ethyl]benzimidazole-4-carboxylic acid (CID 77456365) is 5-fluoro-3-phenyl-2-[1-(7H-purin-6-ylamino)ethyl]benzimidazole-4-carboxylic acid.
What is the SMILES notation for 5-fluoro-3-phenyl-2-[1-(7H-purin-6-ylamino)ethyl]benzimidazole-4-carboxylic acid?
The canonical SMILES for 5-fluoro-3-phenyl-2-[1-(7H-purin-6-ylamino)ethyl]benzimidazole-4-carboxylic acid is CC(Nc1ncnc2nc[nH]c12)c1nc2ccc(F)c(C(=O)O)c2n1-c1ccccc1.
What is the InChIKey of 5-fluoro-3-phenyl-2-[1-(7H-purin-6-ylamino)ethyl]benzimidazole-4-carboxylic acid?
The InChIKey is NXEUJUZCQSQDML-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16FN7O2/c1-11(27-19-16-18(24-9-23-16)25-10-26-19)20-28-14-8-7-13(22)15(21(30)31)17(14)29(20)12-5-3-2-4-6-12/h2-11H,1H3,(H,30,31)(H2,23,24,25,26,27).
What are the key properties of 5-fluoro-3-phenyl-2-[1-(7H-purin-6-ylamino)ethyl]benzimidazole-4-carboxylic acid?
5-fluoro-3-phenyl-2-[1-(7H-purin-6-ylamino)ethyl]benzimidazole-4-carboxylic acid has a molecular weight of 417.40 g/mol, XLogP of 3.70, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3-phenyl-2-[1-(7H-purin-6-ylamino)ethyl]benzimidazole-4-carboxylic acid is sourced from PubChem (CID 77456365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).