[(2R,3S)-3-[[6-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]butan-2-yl] N-(2-methoxypyrimidin-5-yl)carbamate

C26H24FN7O5S — CID 139522514

About [(2R,3S)-3-[[6-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]butan-2-yl] N-(2-methoxypyrimidin-5-yl)carbamate

[(2R,3S)-3-[[6-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]butan-2-yl] N-(2-methoxypyrimidin-5-yl)carbamate (PubChem CID 139522514) has the molecular formula C26H24FN7O5S and a molecular weight of 565.59 g/mol. Its IUPAC name is [(2R,3S)-3-[[6-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]butan-2-yl] N-(2-methoxypyrimidin-5-yl)carbamate.

Molecular Properties

• Compound Name: [(2R,3S)-3-[[6-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]butan-2-yl] N-(2-methoxypyrimidin-5-yl)carbamate
• PubChem CID: 139522514
• Molecular Formula: C26H24FN7O5S
• Molecular Weight: 565.59 g/mol
• Exact Mass: 565.15
• IUPAC Name: [(2R,3S)-3-[[6-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]butan-2-yl] N-(2-methoxypyrimidin-5-yl)carbamate
• SMILES: COc1cnc2c(-c3nc4cc(F)c(O[C@@H](C)[C@@H](C)OC(=O)Nc5cnc(OC)nc5)nc4s3)cc(C)cc2n1
• InChI: InChI=1S/C26H24FN7O5S/c1-12-6-16(21-18(7-12)32-20(36-4)11-28-21)23-33-19-8-17(27)22(34-24(19)40-23)38-13(2)14(3)39-26(35)31-15-9-29-25(37-5)30-10-15/h6-11,13-14H,1-5H3,(H,31,35)/t13-,14+/m0/s1
• InChIKey: HSJVDJALCJOHOH-UONOGXRCSA-N
• XLogP: 4.96
• TPSA: 143.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.59
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3-[[6-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]butan-2-yl] N-(2-methoxypyrimidin-5-yl)carbamate?

The IUPAC name of [(2R,3S)-3-[[6-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]butan-2-yl] N-(2-methoxypyrimidin-5-yl)carbamate (CID 139522514) is [(2R,3S)-3-[[6-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]butan-2-yl] N-(2-methoxypyrimidin-5-yl)carbamate.

What is the SMILES notation for [(2R,3S)-3-[[6-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]butan-2-yl] N-(2-methoxypyrimidin-5-yl)carbamate?

The canonical SMILES for [(2R,3S)-3-[[6-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]butan-2-yl] N-(2-methoxypyrimidin-5-yl)carbamate is COc1cnc2c(-c3nc4cc(F)c(O[C@@H](C)[C@@H](C)OC(=O)Nc5cnc(OC)nc5)nc4s3)cc(C)cc2n1.

What is the InChIKey of [(2R,3S)-3-[[6-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]butan-2-yl] N-(2-methoxypyrimidin-5-yl)carbamate?

The InChIKey is HSJVDJALCJOHOH-UONOGXRCSA-N. The full InChI is InChI=1S/C26H24FN7O5S/c1-12-6-16(21-18(7-12)32-20(36-4)11-28-21)23-33-19-8-17(27)22(34-24(19)40-23)38-13(2)14(3)39-26(35)31-15-9-29-25(37-5)30-10-15/h6-11,13-14H,1-5H3,(H,31,35)/t13-,14+/m0/s1.

What are the key properties of [(2R,3S)-3-[[6-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]butan-2-yl] N-(2-methoxypyrimidin-5-yl)carbamate?

[(2R,3S)-3-[[6-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]butan-2-yl] N-(2-methoxypyrimidin-5-yl)carbamate has a molecular weight of 565.59 g/mol, XLogP of 4.96, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S)-3-[[6-fluoro-2-(2-methoxy-7-methylquinoxalin-5-yl)-[1,3]thiazolo[5,4-b]pyridin-5-yl]oxy]butan-2-yl] N-(2-methoxypyrimidin-5-yl)carbamate is sourced from PubChem (CID 139522514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).