2-phenyl-2-(7H-purin-6-ylsulfanyl)-N-[2-(trifluoromethyl)phenyl]acetamide

C20H14F3N5OS — CID 19059021

IUPAC2-phenyl-2-(7H-purin-6-ylsulfanyl)-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESO=C(Nc1ccccc1C(F)(F)F)C(Sc1ncnc2nc[nH]c12)c1ccccc1
InChIInChI=1S/C20H14F3N5OS/c21-20(22,23)13-8-4-5-9-14(13)28-18(29)16(12-6-2-1-3-7-12)30-19-15-17(25-10-24-15)26-11-27-19/h1-11,16H,(H,28,29)(H,24,25,26,27)
InChIKeyNRBZHTTXCTVXDG-UHFFFAOYSA-N
MW429.43 g/mol
LogP4.84
Rot. Bonds5

About 2-phenyl-2-(7H-purin-6-ylsulfanyl)-N-[2-(trifluoromethyl)phenyl]acetamide

2-phenyl-2-(7H-purin-6-ylsulfanyl)-N-[2-(trifluoromethyl)phenyl]acetamide (PubChem CID 19059021) has the molecular formula C20H14F3N5OS and a molecular weight of 429.43 g/mol. Its IUPAC name is 2-phenyl-2-(7H-purin-6-ylsulfanyl)-N-[2-(trifluoromethyl)phenyl]acetamide.

Molecular Properties

Compound Name2-phenyl-2-(7H-purin-6-ylsulfanyl)-N-[2-(trifluoromethyl)phenyl]acetamide
PubChem CID19059021
Molecular FormulaC20H14F3N5OS
Molecular Weight429.43 g/mol
Exact Mass429.09
IUPAC Name2-phenyl-2-(7H-purin-6-ylsulfanyl)-N-[2-(trifluoromethyl)phenyl]acetamide
SMILESO=C(Nc1ccccc1C(F)(F)F)C(Sc1ncnc2nc[nH]c12)c1ccccc1
InChIInChI=1S/C20H14F3N5OS/c21-20(22,23)13-8-4-5-9-14(13)28-18(29)16(12-6-2-1-3-7-12)30-19-15-17(25-10-24-15)26-11-27-19/h1-11,16H,(H,28,29)(H,24,25,26,27)
InChIKeyNRBZHTTXCTVXDG-UHFFFAOYSA-N
XLogP4.84
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.43
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-(2-fluorophenyl)-2-(7H-purin-6-ylsulfanyl)propanamide
CID 40900661
(2R)-N-(2-methoxyphenyl)-2-(7H-purin-6-ylsulfanyl)propanamide
CID 40900081
4-fluoro-N-[3-[2-oxo-1-phenyl-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]benzamide
CID 18904315
(2R)-2-(7H-purin-6-ylsulfanyl)propanoate
CID 7644850
4-methyl-N-[4-[2-oxo-1-phenyl-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]benzamide
CID 21167460
3,3-dimethyl-N-[3-[2-oxo-1-phenyl-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]butanamide
CID 18907483
1-(2-methylphenyl)-3-(7H-purin-6-yl)urea
CID 585012
4-methyl-N-[3-[2-oxo-1-phenyl-2-[2-(trifluoromethyl)anilino]ethyl]sulfanylphenyl]benzamide
CID 18907195
N-(2-chloro-3-pyridinyl)-2-(7H-purin-6-ylsulfanyl)acetamide
CID 23101849
4-[[2-(7H-purin-6-ylsulfanyl)acetyl]amino]benzoic acid
CID 71296853
N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-2-phenylacetamide
CID 5123248
(2S)-N-[4-chloro-3-(trifluoromethyl)phenyl]-2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-2-phenylacetamide
CID 2404351

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-2-(7H-purin-6-ylsulfanyl)-N-[2-(trifluoromethyl)phenyl]acetamide?
The IUPAC name of 2-phenyl-2-(7H-purin-6-ylsulfanyl)-N-[2-(trifluoromethyl)phenyl]acetamide (CID 19059021) is 2-phenyl-2-(7H-purin-6-ylsulfanyl)-N-[2-(trifluoromethyl)phenyl]acetamide.
What is the SMILES notation for 2-phenyl-2-(7H-purin-6-ylsulfanyl)-N-[2-(trifluoromethyl)phenyl]acetamide?
The canonical SMILES for 2-phenyl-2-(7H-purin-6-ylsulfanyl)-N-[2-(trifluoromethyl)phenyl]acetamide is O=C(Nc1ccccc1C(F)(F)F)C(Sc1ncnc2nc[nH]c12)c1ccccc1.
What is the InChIKey of 2-phenyl-2-(7H-purin-6-ylsulfanyl)-N-[2-(trifluoromethyl)phenyl]acetamide?
The InChIKey is NRBZHTTXCTVXDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F3N5OS/c21-20(22,23)13-8-4-5-9-14(13)28-18(29)16(12-6-2-1-3-7-12)30-19-15-17(25-10-24-15)26-11-27-19/h1-11,16H,(H,28,29)(H,24,25,26,27).
What are the key properties of 2-phenyl-2-(7H-purin-6-ylsulfanyl)-N-[2-(trifluoromethyl)phenyl]acetamide?
2-phenyl-2-(7H-purin-6-ylsulfanyl)-N-[2-(trifluoromethyl)phenyl]acetamide has a molecular weight of 429.43 g/mol, XLogP of 4.84, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-2-(7H-purin-6-ylsulfanyl)-N-[2-(trifluoromethyl)phenyl]acetamide is sourced from PubChem (CID 19059021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).