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

C22H20FN5OS — CID 3688071

IUPAC2-[[2-(2-fluorophenyl)-7H-purin-6-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
SMILESCc1cc(C)c(NC(=O)CSc2nc(-c3ccccc3F)nc3nc[nH]c23)c(C)c1
InChIInChI=1S/C22H20FN5OS/c1-12-8-13(2)18(14(3)9-12)26-17(29)10-30-22-19-21(25-11-24-19)27-20(28-22)15-6-4-5-7-16(15)23/h4-9,11H,10H2,1-3H3,(H,26,29)(H,24,25,27,28)
InChIKeyLXVNQPCMBGYPFB-UHFFFAOYSA-N
MW421.50 g/mol
LogP4.82
Rot. Bonds5

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

2-[[2-(2-fluorophenyl)-7H-purin-6-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide (PubChem CID 3688071) 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-(2,4,6-trimethylphenyl)acetamide.

Molecular Properties

Compound Name2-[[2-(2-fluorophenyl)-7H-purin-6-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
PubChem CID3688071
Molecular FormulaC22H20FN5OS
Molecular Weight421.50 g/mol
Exact Mass421.14
IUPAC Name2-[[2-(2-fluorophenyl)-7H-purin-6-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
SMILESCc1cc(C)c(NC(=O)CSc2nc(-c3ccccc3F)nc3nc[nH]c23)c(C)c1
InChIInChI=1S/C22H20FN5OS/c1-12-8-13(2)18(14(3)9-12)26-17(29)10-30-22-19-21(25-11-24-19)27-20(28-22)15-6-4-5-7-16(15)23/h4-9,11H,10H2,1-3H3,(H,26,29)(H,24,25,27,28)
InChIKeyLXVNQPCMBGYPFB-UHFFFAOYSA-N
XLogP4.82
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-(2-fluorophenyl)-7H-purin-6-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 3228918
N-(1-benzyl-3,5-dimethylpyrazol-4-yl)-2-[[2-(2-fluorophenyl)-7H-purin-6-yl]sulfanyl]acetamide
CID 3228921
2-[(2-amino-7H-purin-6-yl)sulfanyl]-N-(4,6-difluoropyrimidin-2-yl)acetamide
CID 166565114
2-[[3-(2-methylphenyl)-1,2,4-thiadiazol-5-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
CID 7119384
2-(6-methyl-2-phenylquinazolin-4-yl)sulfanyl-N-(2,4,6-trimethylphenyl)acetamide
CID 3135641
N-(4-amino-2-hydroxyphenyl)-2-[(2-amino-7H-purin-6-yl)sulfanyl]acetamide
CID 167288082
N-(2-fluorophenyl)-2-(3,5,7-trimethylquinolin-2-yl)sulfanylacetamide
CID 1169576
2-[[5-[(2-methylphenoxy)methyl]-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide
CID 8634972
N-(2-chloro-4,6-dimethylphenyl)-2-[[5-(2-fluorophenyl)-4-prop-2-enyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 112784445
methyl 5-[[2-[(2-amino-7H-purin-6-yl)sulfanyl]acetyl]amino]-2-methoxybenzoate
CID 167288017
N-naphthalen-1-yl-2-(7H-purin-6-ylsulfanyl)acetamide
CID 21371017
2-(4-chlorophenyl)sulfanyl-N-(2,4,6-trimethylphenyl)acetamide
CID 735121

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-fluorophenyl)-7H-purin-6-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide?
The IUPAC name of 2-[[2-(2-fluorophenyl)-7H-purin-6-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide (CID 3688071) is 2-[[2-(2-fluorophenyl)-7H-purin-6-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide.
What is the SMILES notation for 2-[[2-(2-fluorophenyl)-7H-purin-6-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide?
The canonical SMILES for 2-[[2-(2-fluorophenyl)-7H-purin-6-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide is Cc1cc(C)c(NC(=O)CSc2nc(-c3ccccc3F)nc3nc[nH]c23)c(C)c1.
What is the InChIKey of 2-[[2-(2-fluorophenyl)-7H-purin-6-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide?
The InChIKey is LXVNQPCMBGYPFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN5OS/c1-12-8-13(2)18(14(3)9-12)26-17(29)10-30-22-19-21(25-11-24-19)27-20(28-22)15-6-4-5-7-16(15)23/h4-9,11H,10H2,1-3H3,(H,26,29)(H,24,25,27,28).
What are the key properties of 2-[[2-(2-fluorophenyl)-7H-purin-6-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide?
2-[[2-(2-fluorophenyl)-7H-purin-6-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)acetamide has a molecular weight of 421.50 g/mol, XLogP of 4.82, 5 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-(2,4,6-trimethylphenyl)acetamide is sourced from PubChem (CID 3688071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).