5-[4-[[6-fluoro-4-[5-(methanesulfonamido)-6-methoxy-3-pyridinyl]-2-morpholin-4-ylquinazolin-8-yl]methyl]piperazin-1-yl]-N-(oxan-2-yloxy)pentanamide

C34H47FN8O7S — CID 171740223

About 5-[4-[[6-fluoro-4-[5-(methanesulfonamido)-6-methoxy-3-pyridinyl]-2-morpholin-4-ylquinazolin-8-yl]methyl]piperazin-1-yl]-N-(oxan-2-yloxy)pentanamide

5-[4-[[6-fluoro-4-[5-(methanesulfonamido)-6-methoxy-3-pyridinyl]-2-morpholin-4-ylquinazolin-8-yl]methyl]piperazin-1-yl]-N-(oxan-2-yloxy)pentanamide (PubChem CID 171740223) has the molecular formula C34H47FN8O7S and a molecular weight of 730.86 g/mol. Its IUPAC name is 5-[4-[[6-fluoro-4-[5-(methanesulfonamido)-6-methoxy-3-pyridinyl]-2-morpholin-4-ylquinazolin-8-yl]methyl]piperazin-1-yl]-N-(oxan-2-yloxy)pentanamide.

Molecular Properties

• Compound Name: 5-[4-[[6-fluoro-4-[5-(methanesulfonamido)-6-methoxy-3-pyridinyl]-2-morpholin-4-ylquinazolin-8-yl]methyl]piperazin-1-yl]-N-(oxan-2-yloxy)pentanamide
• PubChem CID: 171740223
• Molecular Formula: C34H47FN8O7S
• Molecular Weight: 730.86 g/mol
• Exact Mass: 730.33
• IUPAC Name: 5-[4-[[6-fluoro-4-[5-(methanesulfonamido)-6-methoxy-3-pyridinyl]-2-morpholin-4-ylquinazolin-8-yl]methyl]piperazin-1-yl]-N-(oxan-2-yloxy)pentanamide
• SMILES: COc1ncc(-c2nc(N3CCOCC3)nc3c(CN4CCN(CCCCC(=O)NOC5CCCCO5)CC4)cc(F)cc23)cc1NS(C)(=O)=O
• InChI: InChI=1S/C34H47FN8O7S/c1-47-33-28(40-51(2,45)46)20-24(22-36-33)31-27-21-26(35)19-25(32(27)38-34(37-31)43-14-17-48-18-15-43)23-42-12-10-41(11-13-42)9-5-3-7-29(44)39-50-30-8-4-6-16-49-30/h19-22,30,40H,3-18,23H2,1-2H3,(H,39,44)
• InChIKey: PMRODXKDIRDWBF-UHFFFAOYSA-N
• XLogP: 2.91
• TPSA: 160.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.86
LogP ≤ 5	2.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-[[6-fluoro-4-[5-(methanesulfonamido)-6-methoxy-3-pyridinyl]-2-morpholin-4-ylquinazolin-8-yl]methyl]piperazin-1-yl]-N-(oxan-2-yloxy)pentanamide?

The IUPAC name of 5-[4-[[6-fluoro-4-[5-(methanesulfonamido)-6-methoxy-3-pyridinyl]-2-morpholin-4-ylquinazolin-8-yl]methyl]piperazin-1-yl]-N-(oxan-2-yloxy)pentanamide (CID 171740223) is 5-[4-[[6-fluoro-4-[5-(methanesulfonamido)-6-methoxy-3-pyridinyl]-2-morpholin-4-ylquinazolin-8-yl]methyl]piperazin-1-yl]-N-(oxan-2-yloxy)pentanamide.

What is the SMILES notation for 5-[4-[[6-fluoro-4-[5-(methanesulfonamido)-6-methoxy-3-pyridinyl]-2-morpholin-4-ylquinazolin-8-yl]methyl]piperazin-1-yl]-N-(oxan-2-yloxy)pentanamide?

The canonical SMILES for 5-[4-[[6-fluoro-4-[5-(methanesulfonamido)-6-methoxy-3-pyridinyl]-2-morpholin-4-ylquinazolin-8-yl]methyl]piperazin-1-yl]-N-(oxan-2-yloxy)pentanamide is COc1ncc(-c2nc(N3CCOCC3)nc3c(CN4CCN(CCCCC(=O)NOC5CCCCO5)CC4)cc(F)cc23)cc1NS(C)(=O)=O.

What is the InChIKey of 5-[4-[[6-fluoro-4-[5-(methanesulfonamido)-6-methoxy-3-pyridinyl]-2-morpholin-4-ylquinazolin-8-yl]methyl]piperazin-1-yl]-N-(oxan-2-yloxy)pentanamide?

The InChIKey is PMRODXKDIRDWBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H47FN8O7S/c1-47-33-28(40-51(2,45)46)20-24(22-36-33)31-27-21-26(35)19-25(32(27)38-34(37-31)43-14-17-48-18-15-43)23-42-12-10-41(11-13-42)9-5-3-7-29(44)39-50-30-8-4-6-16-49-30/h19-22,30,40H,3-18,23H2,1-2H3,(H,39,44).

What are the key properties of 5-[4-[[6-fluoro-4-[5-(methanesulfonamido)-6-methoxy-3-pyridinyl]-2-morpholin-4-ylquinazolin-8-yl]methyl]piperazin-1-yl]-N-(oxan-2-yloxy)pentanamide?

5-[4-[[6-fluoro-4-[5-(methanesulfonamido)-6-methoxy-3-pyridinyl]-2-morpholin-4-ylquinazolin-8-yl]methyl]piperazin-1-yl]-N-(oxan-2-yloxy)pentanamide has a molecular weight of 730.86 g/mol, XLogP of 2.91, 14 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[[6-fluoro-4-[5-(methanesulfonamido)-6-methoxy-3-pyridinyl]-2-morpholin-4-ylquinazolin-8-yl]methyl]piperazin-1-yl]-N-(oxan-2-yloxy)pentanamide is sourced from PubChem (CID 171740223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).