N-(2-ethyl-6-methylphenyl)-2-[[2-(2-fluorophenyl)-7H-purin-6-yl]sulfanyl]acetamide

C22H20FN5OS — CID 3228917

IUPACN-(2-ethyl-6-methylphenyl)-2-[[2-(2-fluorophenyl)-7H-purin-6-yl]sulfanyl]acetamide
SMILESCCc1cccc(C)c1NC(=O)CSc1nc(-c2ccccc2F)nc2nc[nH]c12
InChIInChI=1S/C22H20FN5OS/c1-3-14-8-6-7-13(2)18(14)26-17(29)11-30-22-19-21(25-12-24-19)27-20(28-22)15-9-4-5-10-16(15)23/h4-10,12H,3,11H2,1-2H3,(H,26,29)(H,24,25,27,28)
InChIKeyZGMYIHJYYDFQEJ-UHFFFAOYSA-N
MW421.50 g/mol
LogP4.76
Rot. Bonds6

About N-(2-ethyl-6-methylphenyl)-2-[[2-(2-fluorophenyl)-7H-purin-6-yl]sulfanyl]acetamide

N-(2-ethyl-6-methylphenyl)-2-[[2-(2-fluorophenyl)-7H-purin-6-yl]sulfanyl]acetamide (PubChem CID 3228917) has the molecular formula C22H20FN5OS and a molecular weight of 421.50 g/mol. Its IUPAC name is N-(2-ethyl-6-methylphenyl)-2-[[2-(2-fluorophenyl)-7H-purin-6-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-ethyl-6-methylphenyl)-2-[[2-(2-fluorophenyl)-7H-purin-6-yl]sulfanyl]acetamide
PubChem CID3228917
Molecular FormulaC22H20FN5OS
Molecular Weight421.50 g/mol
Exact Mass421.14
IUPAC NameN-(2-ethyl-6-methylphenyl)-2-[[2-(2-fluorophenyl)-7H-purin-6-yl]sulfanyl]acetamide
SMILESCCc1cccc(C)c1NC(=O)CSc1nc(-c2ccccc2F)nc2nc[nH]c12
InChIInChI=1S/C22H20FN5OS/c1-3-14-8-6-7-13(2)18(14)26-17(29)11-30-22-19-21(25-12-24-19)27-20(28-22)15-9-4-5-10-16(15)23/h4-10,12H,3,11H2,1-2H3,(H,26,29)(H,24,25,27,28)
InChIKeyZGMYIHJYYDFQEJ-UHFFFAOYSA-N
XLogP4.76
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2-ethyl-6-methylphenyl)-2-[[2-(2-fluorophenyl)-7H-purin-6-yl]sulfanyl]acetamide?
The IUPAC name of N-(2-ethyl-6-methylphenyl)-2-[[2-(2-fluorophenyl)-7H-purin-6-yl]sulfanyl]acetamide (CID 3228917) is N-(2-ethyl-6-methylphenyl)-2-[[2-(2-fluorophenyl)-7H-purin-6-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2-ethyl-6-methylphenyl)-2-[[2-(2-fluorophenyl)-7H-purin-6-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2-ethyl-6-methylphenyl)-2-[[2-(2-fluorophenyl)-7H-purin-6-yl]sulfanyl]acetamide is CCc1cccc(C)c1NC(=O)CSc1nc(-c2ccccc2F)nc2nc[nH]c12.
What is the InChIKey of N-(2-ethyl-6-methylphenyl)-2-[[2-(2-fluorophenyl)-7H-purin-6-yl]sulfanyl]acetamide?
The InChIKey is ZGMYIHJYYDFQEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN5OS/c1-3-14-8-6-7-13(2)18(14)26-17(29)11-30-22-19-21(25-12-24-19)27-20(28-22)15-9-4-5-10-16(15)23/h4-10,12H,3,11H2,1-2H3,(H,26,29)(H,24,25,27,28).
What are the key properties of N-(2-ethyl-6-methylphenyl)-2-[[2-(2-fluorophenyl)-7H-purin-6-yl]sulfanyl]acetamide?
N-(2-ethyl-6-methylphenyl)-2-[[2-(2-fluorophenyl)-7H-purin-6-yl]sulfanyl]acetamide has a molecular weight of 421.50 g/mol, XLogP of 4.76, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethyl-6-methylphenyl)-2-[[2-(2-fluorophenyl)-7H-purin-6-yl]sulfanyl]acetamide is sourced from PubChem (CID 3228917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).