1-[2-[(5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxymethyl]morpholin-4-yl]-2-quinoxalin-2-ylsulfanylethanone

C22H23N7O3S2 — CID 3859253

About 1-[2-[(5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxymethyl]morpholin-4-yl]-2-quinoxalin-2-ylsulfanylethanone

1-[2-[(5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxymethyl]morpholin-4-yl]-2-quinoxalin-2-ylsulfanylethanone (PubChem CID 3859253) has the molecular formula C22H23N7O3S2 and a molecular weight of 497.61 g/mol. Its IUPAC name is 1-[2-[(5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxymethyl]morpholin-4-yl]-2-quinoxalin-2-ylsulfanylethanone.

Molecular Properties

• Compound Name: 1-[2-[(5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxymethyl]morpholin-4-yl]-2-quinoxalin-2-ylsulfanylethanone
• PubChem CID: 3859253
• Molecular Formula: C22H23N7O3S2
• Molecular Weight: 497.61 g/mol
• Exact Mass: 497.13
• IUPAC Name: 1-[2-[(5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxymethyl]morpholin-4-yl]-2-quinoxalin-2-ylsulfanylethanone
• SMILES: CSc1nc2nc(C)cc(OCC3CN(C(=O)CSc4cnc5ccccc5n4)CCO3)n2n1
• InChI: InChI=1S/C22H23N7O3S2/c1-14-9-20(29-21(24-14)26-22(27-29)33-2)32-12-15-11-28(7-8-31-15)19(30)13-34-18-10-23-16-5-3-4-6-17(16)25-18/h3-6,9-10,15H,7-8,11-13H2,1-2H3
• InChIKey: KWIZQRNPPWXSSV-UHFFFAOYSA-N
• XLogP: 2.50
• TPSA: 107.63 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.61
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxymethyl]morpholin-4-yl]-2-quinoxalin-2-ylsulfanylethanone?

The IUPAC name of 1-[2-[(5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxymethyl]morpholin-4-yl]-2-quinoxalin-2-ylsulfanylethanone (CID 3859253) is 1-[2-[(5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxymethyl]morpholin-4-yl]-2-quinoxalin-2-ylsulfanylethanone.

What is the SMILES notation for 1-[2-[(5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxymethyl]morpholin-4-yl]-2-quinoxalin-2-ylsulfanylethanone?

The canonical SMILES for 1-[2-[(5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxymethyl]morpholin-4-yl]-2-quinoxalin-2-ylsulfanylethanone is CSc1nc2nc(C)cc(OCC3CN(C(=O)CSc4cnc5ccccc5n4)CCO3)n2n1.

What is the InChIKey of 1-[2-[(5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxymethyl]morpholin-4-yl]-2-quinoxalin-2-ylsulfanylethanone?

The InChIKey is KWIZQRNPPWXSSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N7O3S2/c1-14-9-20(29-21(24-14)26-22(27-29)33-2)32-12-15-11-28(7-8-31-15)19(30)13-34-18-10-23-16-5-3-4-6-17(16)25-18/h3-6,9-10,15H,7-8,11-13H2,1-2H3.

What are the key properties of 1-[2-[(5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxymethyl]morpholin-4-yl]-2-quinoxalin-2-ylsulfanylethanone?

1-[2-[(5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxymethyl]morpholin-4-yl]-2-quinoxalin-2-ylsulfanylethanone has a molecular weight of 497.61 g/mol, XLogP of 2.50, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[(5-methyl-2-methylsulfanyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl)oxymethyl]morpholin-4-yl]-2-quinoxalin-2-ylsulfanylethanone is sourced from PubChem (CID 3859253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).