6-[[[(3S,4S)-4-hydroxy-1-[2-(6-methoxy-3-oxopyrido[2,3-b]pyrazin-4-yl)ethyl]pyrrolidin-3-yl]methylamino]methyl]-4H-pyrazino[2,3-b][1,4]thiazin-3-one

C22H26N8O4S — CID 126601090

About 6-[[[(3S,4S)-4-hydroxy-1-[2-(6-methoxy-3-oxopyrido[2,3-b]pyrazin-4-yl)ethyl]pyrrolidin-3-yl]methylamino]methyl]-4H-pyrazino[2,3-b][1,4]thiazin-3-one

6-[[[(3S,4S)-4-hydroxy-1-[2-(6-methoxy-3-oxopyrido[2,3-b]pyrazin-4-yl)ethyl]pyrrolidin-3-yl]methylamino]methyl]-4H-pyrazino[2,3-b][1,4]thiazin-3-one (PubChem CID 126601090) has the molecular formula C22H26N8O4S and a molecular weight of 498.57 g/mol. Its IUPAC name is 6-[[[(3S,4S)-4-hydroxy-1-[2-(6-methoxy-3-oxopyrido[2,3-b]pyrazin-4-yl)ethyl]pyrrolidin-3-yl]methylamino]methyl]-4H-pyrazino[2,3-b][1,4]thiazin-3-one.

Molecular Properties

• Compound Name: 6-[[[(3S,4S)-4-hydroxy-1-[2-(6-methoxy-3-oxopyrido[2,3-b]pyrazin-4-yl)ethyl]pyrrolidin-3-yl]methylamino]methyl]-4H-pyrazino[2,3-b][1,4]thiazin-3-one
• PubChem CID: 126601090
• Molecular Formula: C22H26N8O4S
• Molecular Weight: 498.57 g/mol
• Exact Mass: 498.18
• IUPAC Name: 6-[[[(3S,4S)-4-hydroxy-1-[2-(6-methoxy-3-oxopyrido[2,3-b]pyrazin-4-yl)ethyl]pyrrolidin-3-yl]methylamino]methyl]-4H-pyrazino[2,3-b][1,4]thiazin-3-one
• SMILES: COc1ccc2ncc(=O)n(CCN3C[C@H](CNCc4cnc5c(n4)NC(=O)CS5)[C@H](O)C3)c2n1
• InChI: InChI=1S/C22H26N8O4S/c1-34-18-3-2-15-21(28-18)30(19(33)9-24-15)5-4-29-10-13(16(31)11-29)6-23-7-14-8-25-22-20(26-14)27-17(32)12-35-22/h2-3,8-9,13,16,23,31H,4-7,10-12H2,1H3,(H,26,27,32)/t13-,16+/m0/s1
• InChIKey: QXMTTYZXLOFZNQ-XJKSGUPXSA-N
• XLogP: -0.28
• TPSA: 147.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.57
LogP ≤ 5	-0.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 6-[[[(3S,4S)-4-hydroxy-1-[2-(6-methoxy-3-oxopyrido[2,3-b]pyrazin-4-yl)ethyl]pyrrolidin-3-yl]methylamino]methyl]-4H-pyrazino[2,3-b][1,4]thiazin-3-one?

The IUPAC name of 6-[[[(3S,4S)-4-hydroxy-1-[2-(6-methoxy-3-oxopyrido[2,3-b]pyrazin-4-yl)ethyl]pyrrolidin-3-yl]methylamino]methyl]-4H-pyrazino[2,3-b][1,4]thiazin-3-one (CID 126601090) is 6-[[[(3S,4S)-4-hydroxy-1-[2-(6-methoxy-3-oxopyrido[2,3-b]pyrazin-4-yl)ethyl]pyrrolidin-3-yl]methylamino]methyl]-4H-pyrazino[2,3-b][1,4]thiazin-3-one.

What is the SMILES notation for 6-[[[(3S,4S)-4-hydroxy-1-[2-(6-methoxy-3-oxopyrido[2,3-b]pyrazin-4-yl)ethyl]pyrrolidin-3-yl]methylamino]methyl]-4H-pyrazino[2,3-b][1,4]thiazin-3-one?

The canonical SMILES for 6-[[[(3S,4S)-4-hydroxy-1-[2-(6-methoxy-3-oxopyrido[2,3-b]pyrazin-4-yl)ethyl]pyrrolidin-3-yl]methylamino]methyl]-4H-pyrazino[2,3-b][1,4]thiazin-3-one is COc1ccc2ncc(=O)n(CCN3C[C@H](CNCc4cnc5c(n4)NC(=O)CS5)[C@H](O)C3)c2n1.

What is the InChIKey of 6-[[[(3S,4S)-4-hydroxy-1-[2-(6-methoxy-3-oxopyrido[2,3-b]pyrazin-4-yl)ethyl]pyrrolidin-3-yl]methylamino]methyl]-4H-pyrazino[2,3-b][1,4]thiazin-3-one?

The InChIKey is QXMTTYZXLOFZNQ-XJKSGUPXSA-N. The full InChI is InChI=1S/C22H26N8O4S/c1-34-18-3-2-15-21(28-18)30(19(33)9-24-15)5-4-29-10-13(16(31)11-29)6-23-7-14-8-25-22-20(26-14)27-17(32)12-35-22/h2-3,8-9,13,16,23,31H,4-7,10-12H2,1H3,(H,26,27,32)/t13-,16+/m0/s1.

What are the key properties of 6-[[[(3S,4S)-4-hydroxy-1-[2-(6-methoxy-3-oxopyrido[2,3-b]pyrazin-4-yl)ethyl]pyrrolidin-3-yl]methylamino]methyl]-4H-pyrazino[2,3-b][1,4]thiazin-3-one?

6-[[[(3S,4S)-4-hydroxy-1-[2-(6-methoxy-3-oxopyrido[2,3-b]pyrazin-4-yl)ethyl]pyrrolidin-3-yl]methylamino]methyl]-4H-pyrazino[2,3-b][1,4]thiazin-3-one has a molecular weight of 498.57 g/mol, XLogP of -0.28, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[[(3S,4S)-4-hydroxy-1-[2-(6-methoxy-3-oxopyrido[2,3-b]pyrazin-4-yl)ethyl]pyrrolidin-3-yl]methylamino]methyl]-4H-pyrazino[2,3-b][1,4]thiazin-3-one is sourced from PubChem (CID 126601090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).