(2S)-N-(2-fluorophenyl)-2-(7H-purin-6-ylsulfanyl)propanamide

C14H12FN5OS — CID 40900661

IUPAC(2S)-N-(2-fluorophenyl)-2-(7H-purin-6-ylsulfanyl)propanamide
SMILESC[C@H](Sc1ncnc2nc[nH]c12)C(=O)Nc1ccccc1F
InChIInChI=1S/C14H12FN5OS/c1-8(13(21)20-10-5-3-2-4-9(10)15)22-14-11-12(17-6-16-11)18-7-19-14/h2-8H,1H3,(H,20,21)(H,16,17,18,19)/t8-/m0/s1
InChIKeySKNVJKOYVKODPO-QMMMGPOBSA-N
MW317.35 g/mol
LogP2.61
Rot. Bonds4

About (2S)-N-(2-fluorophenyl)-2-(7H-purin-6-ylsulfanyl)propanamide

(2S)-N-(2-fluorophenyl)-2-(7H-purin-6-ylsulfanyl)propanamide (PubChem CID 40900661) has the molecular formula C14H12FN5OS and a molecular weight of 317.35 g/mol. Its IUPAC name is (2S)-N-(2-fluorophenyl)-2-(7H-purin-6-ylsulfanyl)propanamide.

Molecular Properties

Compound Name(2S)-N-(2-fluorophenyl)-2-(7H-purin-6-ylsulfanyl)propanamide
PubChem CID40900661
Molecular FormulaC14H12FN5OS
Molecular Weight317.35 g/mol
Exact Mass317.07
IUPAC Name(2S)-N-(2-fluorophenyl)-2-(7H-purin-6-ylsulfanyl)propanamide
SMILESC[C@H](Sc1ncnc2nc[nH]c12)C(=O)Nc1ccccc1F
InChIInChI=1S/C14H12FN5OS/c1-8(13(21)20-10-5-3-2-4-9(10)15)22-14-11-12(17-6-16-11)18-7-19-14/h2-8H,1H3,(H,20,21)(H,16,17,18,19)/t8-/m0/s1
InChIKeySKNVJKOYVKODPO-QMMMGPOBSA-N
XLogP2.61
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.35
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-(2-chlorophenyl)-2-(7H-purin-6-ylsulfanyl)propanamide
CID 41063647
(2R)-N-(2-methoxyphenyl)-2-(7H-purin-6-ylsulfanyl)propanamide
CID 40900081
N-(4-acetylphenyl)-2-(7H-purin-6-ylsulfanyl)propanamide
CID 23101869
(2S)-N-(2-propan-2-ylpyrazol-3-yl)-2-(7H-purin-6-ylsulfanyl)propanamide
CID 124566871
(2R)-2-(7H-purin-6-ylsulfanyl)propanoate
CID 7644850
2-phenyl-2-(7H-purin-6-ylsulfanyl)-N-[2-(trifluoromethyl)phenyl]acetamide
CID 19059021
N-(2-fluorophenyl)-2-phenylsulfanylpropanamide
CID 2959569
1-(2-fluorophenyl)-3-(7H-purin-6-ylsulfanyl)propan-2-one
CID 62254158
(2S)-2-(2-chlorophenyl)sulfanyl-N-(2-fluorophenyl)propanamide
CID 2498847
2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-N-(2-fluorophenyl)propanamide
CID 17400774
(2R)-2-[(4,6-diamino-1,3,5-triazin-2-yl)sulfanyl]-N-(2-fluorophenyl)propanamide
CID 41037714
N-(2-methylsulfanylphenyl)-2-quinazolin-4-ylsulfanylpropanamide
CID 78761224

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(2-fluorophenyl)-2-(7H-purin-6-ylsulfanyl)propanamide?
The IUPAC name of (2S)-N-(2-fluorophenyl)-2-(7H-purin-6-ylsulfanyl)propanamide (CID 40900661) is (2S)-N-(2-fluorophenyl)-2-(7H-purin-6-ylsulfanyl)propanamide.
What is the SMILES notation for (2S)-N-(2-fluorophenyl)-2-(7H-purin-6-ylsulfanyl)propanamide?
The canonical SMILES for (2S)-N-(2-fluorophenyl)-2-(7H-purin-6-ylsulfanyl)propanamide is C[C@H](Sc1ncnc2nc[nH]c12)C(=O)Nc1ccccc1F.
What is the InChIKey of (2S)-N-(2-fluorophenyl)-2-(7H-purin-6-ylsulfanyl)propanamide?
The InChIKey is SKNVJKOYVKODPO-QMMMGPOBSA-N. The full InChI is InChI=1S/C14H12FN5OS/c1-8(13(21)20-10-5-3-2-4-9(10)15)22-14-11-12(17-6-16-11)18-7-19-14/h2-8H,1H3,(H,20,21)(H,16,17,18,19)/t8-/m0/s1.
What are the key properties of (2S)-N-(2-fluorophenyl)-2-(7H-purin-6-ylsulfanyl)propanamide?
(2S)-N-(2-fluorophenyl)-2-(7H-purin-6-ylsulfanyl)propanamide has a molecular weight of 317.35 g/mol, XLogP of 2.61, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(2-fluorophenyl)-2-(7H-purin-6-ylsulfanyl)propanamide is sourced from PubChem (CID 40900661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).