N-(2-fluoroethyl)-2-(7H-purin-6-ylsulfanyl)acetamide

C9H10FN5OS — CID 166322751

IUPACN-(2-fluoroethyl)-2-(7H-purin-6-ylsulfanyl)acetamide
SMILESO=C(CSc1ncnc2nc[nH]c12)NCCF
InChIInChI=1S/C9H10FN5OS/c10-1-2-11-6(16)3-17-9-7-8(13-4-12-7)14-5-15-9/h4-5H,1-3H2,(H,11,16)(H,12,13,14,15)
InChIKeyQMJPMOVETKAGRD-UHFFFAOYSA-N
MW255.28 g/mol
LogP0.53
Rot. Bonds5

About N-(2-fluoroethyl)-2-(7H-purin-6-ylsulfanyl)acetamide

N-(2-fluoroethyl)-2-(7H-purin-6-ylsulfanyl)acetamide (PubChem CID 166322751) has the molecular formula C9H10FN5OS and a molecular weight of 255.28 g/mol. Its IUPAC name is N-(2-fluoroethyl)-2-(7H-purin-6-ylsulfanyl)acetamide.

Molecular Properties

Compound NameN-(2-fluoroethyl)-2-(7H-purin-6-ylsulfanyl)acetamide
PubChem CID166322751
Molecular FormulaC9H10FN5OS
Molecular Weight255.28 g/mol
Exact Mass255.06
IUPAC NameN-(2-fluoroethyl)-2-(7H-purin-6-ylsulfanyl)acetamide
SMILESO=C(CSc1ncnc2nc[nH]c12)NCCF
InChIInChI=1S/C9H10FN5OS/c10-1-2-11-6(16)3-17-9-7-8(13-4-12-7)14-5-15-9/h4-5H,1-3H2,(H,11,16)(H,12,13,14,15)
InChIKeyQMJPMOVETKAGRD-UHFFFAOYSA-N
XLogP0.53
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.28
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2-fluoroethyl)-2-(7H-purin-6-ylsulfanyl)acetamide?
The IUPAC name of N-(2-fluoroethyl)-2-(7H-purin-6-ylsulfanyl)acetamide (CID 166322751) is N-(2-fluoroethyl)-2-(7H-purin-6-ylsulfanyl)acetamide.
What is the SMILES notation for N-(2-fluoroethyl)-2-(7H-purin-6-ylsulfanyl)acetamide?
The canonical SMILES for N-(2-fluoroethyl)-2-(7H-purin-6-ylsulfanyl)acetamide is O=C(CSc1ncnc2nc[nH]c12)NCCF.
What is the InChIKey of N-(2-fluoroethyl)-2-(7H-purin-6-ylsulfanyl)acetamide?
The InChIKey is QMJPMOVETKAGRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10FN5OS/c10-1-2-11-6(16)3-17-9-7-8(13-4-12-7)14-5-15-9/h4-5H,1-3H2,(H,11,16)(H,12,13,14,15).
What are the key properties of N-(2-fluoroethyl)-2-(7H-purin-6-ylsulfanyl)acetamide?
N-(2-fluoroethyl)-2-(7H-purin-6-ylsulfanyl)acetamide has a molecular weight of 255.28 g/mol, XLogP of 0.53, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-fluoroethyl)-2-(7H-purin-6-ylsulfanyl)acetamide is sourced from PubChem (CID 166322751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).