2-[[2-(2-fluorophenyl)-7H-purin-6-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide

C22H20FN5OS — CID 3228918

IUPAC2-[[2-(2-fluorophenyl)-7H-purin-6-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
SMILESCC(C)c1ccc(NC(=O)CSc2nc(-c3ccccc3F)nc3nc[nH]c23)cc1
InChIInChI=1S/C22H20FN5OS/c1-13(2)14-7-9-15(10-8-14)26-18(29)11-30-22-19-21(25-12-24-19)27-20(28-22)16-5-3-4-6-17(16)23/h3-10,12-13H,11H2,1-2H3,(H,26,29)(H,24,25,27,28)
InChIKeyLAVDVVFRAAVHHU-UHFFFAOYSA-N
MW421.50 g/mol
LogP5.01
Rot. Bonds6

About 2-[[2-(2-fluorophenyl)-7H-purin-6-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide

2-[[2-(2-fluorophenyl)-7H-purin-6-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide (PubChem CID 3228918) has the molecular formula C22H20FN5OS and a molecular weight of 421.50 g/mol. Its IUPAC name is 2-[[2-(2-fluorophenyl)-7H-purin-6-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide.

Molecular Properties

Compound Name2-[[2-(2-fluorophenyl)-7H-purin-6-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
PubChem CID3228918
Molecular FormulaC22H20FN5OS
Molecular Weight421.50 g/mol
Exact Mass421.14
IUPAC Name2-[[2-(2-fluorophenyl)-7H-purin-6-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
SMILESCC(C)c1ccc(NC(=O)CSc2nc(-c3ccccc3F)nc3nc[nH]c23)cc1
InChIInChI=1S/C22H20FN5OS/c1-13(2)14-7-9-15(10-8-14)26-18(29)11-30-22-19-21(25-12-24-19)27-20(28-22)16-5-3-4-6-17(16)23/h3-10,12-13H,11H2,1-2H3,(H,26,29)(H,24,25,27,28)
InChIKeyLAVDVVFRAAVHHU-UHFFFAOYSA-N
XLogP5.01
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.50
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-(2-fluorophenyl)-7H-purin-6-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
CID 3688071
N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-2-[[2-(2-fluorophenyl)-7H-purin-6-yl]sulfanyl]acetamide
CID 3228921
4-[[2-(7H-purin-6-ylsulfanyl)acetyl]amino]benzoic acid
CID 71296853
2-[3-[(4-fluorophenyl)methyl]quinoxalin-2-yl]sulfanyl-N-(4-propan-2-ylphenyl)acetamide
CID 46357715
2-[[4-cyclopropyl-5-(2-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 7637082
N-(4-iodophenyl)-2-(7H-purin-6-ylsulfanyl)acetamide
CID 19059102
2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(4,6-difluoropyrimidin-2-yl)acetamide
CID 166565114
2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 7770730
4-fluoro-N-[4-[2-oxo-2-(4-propan-2-ylanilino)ethyl]sulfanylphenyl]benzamide
CID 22777816
2-(4-acetyl-2-fluorophenyl)sulfanyl-N-(4-propan-2-ylphenyl)acetamide
CID 31504385
N-(4-propan-2-ylphenyl)-2-(3-pyrrolidin-1-ylquinoxalin-2-yl)sulfanylacetamide
CID 22332533
N-[4-(dimethylamino)phenyl]-2-[[5-(2-fluorophenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7649733

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-fluorophenyl)-7H-purin-6-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide?
The IUPAC name of 2-[[2-(2-fluorophenyl)-7H-purin-6-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide (CID 3228918) is 2-[[2-(2-fluorophenyl)-7H-purin-6-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide.
What is the SMILES notation for 2-[[2-(2-fluorophenyl)-7H-purin-6-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide?
The canonical SMILES for 2-[[2-(2-fluorophenyl)-7H-purin-6-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide is CC(C)c1ccc(NC(=O)CSc2nc(-c3ccccc3F)nc3nc[nH]c23)cc1.
What is the InChIKey of 2-[[2-(2-fluorophenyl)-7H-purin-6-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide?
The InChIKey is LAVDVVFRAAVHHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN5OS/c1-13(2)14-7-9-15(10-8-14)26-18(29)11-30-22-19-21(25-12-24-19)27-20(28-22)16-5-3-4-6-17(16)23/h3-10,12-13H,11H2,1-2H3,(H,26,29)(H,24,25,27,28).
What are the key properties of 2-[[2-(2-fluorophenyl)-7H-purin-6-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide?
2-[[2-(2-fluorophenyl)-7H-purin-6-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide has a molecular weight of 421.50 g/mol, XLogP of 5.01, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-fluorophenyl)-7H-purin-6-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide is sourced from PubChem (CID 3228918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).