2,5-difluoro-4-[1-[[6-fluoro-4-[5-(methanesulfonamido)-6-methoxy-3-pyridinyl]-2-morpholin-4-ylquinazolin-8-yl]methyl]piperidin-4-yl]-N-(oxan-2-yloxy)benzamide

C37H42F3N7O7S — CID 171740259

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

2,5-difluoro-4-[1-[[6-fluoro-4-[5-(methanesulfonamido)-6-methoxy-3-pyridinyl]-2-morpholin-4-ylquinazolin-8-yl]methyl]piperidin-4-yl]-N-(oxan-2-yloxy)benzamide (PubChem CID 171740259) has the molecular formula C37H42F3N7O7S and a molecular weight of 785.85 g/mol. Its IUPAC name is 2,5-difluoro-4-[1-[[6-fluoro-4-[5-(methanesulfonamido)-6-methoxy-3-pyridinyl]-2-morpholin-4-ylquinazolin-8-yl]methyl]piperidin-4-yl]-N-(oxan-2-yloxy)benzamide.

Molecular Properties

• Compound Name: 2,5-difluoro-4-[1-[[6-fluoro-4-[5-(methanesulfonamido)-6-methoxy-3-pyridinyl]-2-morpholin-4-ylquinazolin-8-yl]methyl]piperidin-4-yl]-N-(oxan-2-yloxy)benzamide
• PubChem CID: 171740259
• Molecular Formula: C37H42F3N7O7S
• Molecular Weight: 785.85 g/mol
• Exact Mass: 785.28
• IUPAC Name: 2,5-difluoro-4-[1-[[6-fluoro-4-[5-(methanesulfonamido)-6-methoxy-3-pyridinyl]-2-morpholin-4-ylquinazolin-8-yl]methyl]piperidin-4-yl]-N-(oxan-2-yloxy)benzamide
• SMILES: COc1ncc(-c2nc(N3CCOCC3)nc3c(CN4CCC(c5cc(F)c(C(=O)NOC6CCCCO6)cc5F)CC4)cc(F)cc23)cc1NS(C)(=O)=O
• InChI: InChI=1S/C37H42F3N7O7S/c1-51-36-31(45-55(2,49)50)16-23(20-41-36)33-28-17-25(38)15-24(34(28)43-37(42-33)47-10-13-52-14-11-47)21-46-8-6-22(7-9-46)26-18-30(40)27(19-29(26)39)35(48)44-54-32-5-3-4-12-53-32/h15-20,22,32,45H,3-14,21H2,1-2H3,(H,44,48)
• InChIKey: PYWJEBQHYLXYCB-UHFFFAOYSA-N
• XLogP: 4.89
• TPSA: 157.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	785.85
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2,5-difluoro-4-[1-[[6-fluoro-4-[5-(methanesulfonamido)-6-methoxy-3-pyridinyl]-2-morpholin-4-ylquinazolin-8-yl]methyl]piperidin-4-yl]-N-(oxan-2-yloxy)benzamide (CID 171740259) is 2,5-difluoro-4-[1-[[6-fluoro-4-[5-(methanesulfonamido)-6-methoxy-3-pyridinyl]-2-morpholin-4-ylquinazolin-8-yl]methyl]piperidin-4-yl]-N-(oxan-2-yloxy)benzamide.

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

The canonical SMILES for 2,5-difluoro-4-[1-[[6-fluoro-4-[5-(methanesulfonamido)-6-methoxy-3-pyridinyl]-2-morpholin-4-ylquinazolin-8-yl]methyl]piperidin-4-yl]-N-(oxan-2-yloxy)benzamide is COc1ncc(-c2nc(N3CCOCC3)nc3c(CN4CCC(c5cc(F)c(C(=O)NOC6CCCCO6)cc5F)CC4)cc(F)cc23)cc1NS(C)(=O)=O.

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

The InChIKey is PYWJEBQHYLXYCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42F3N7O7S/c1-51-36-31(45-55(2,49)50)16-23(20-41-36)33-28-17-25(38)15-24(34(28)43-37(42-33)47-10-13-52-14-11-47)21-46-8-6-22(7-9-46)26-18-30(40)27(19-29(26)39)35(48)44-54-32-5-3-4-12-53-32/h15-20,22,32,45H,3-14,21H2,1-2H3,(H,44,48).

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

2,5-difluoro-4-[1-[[6-fluoro-4-[5-(methanesulfonamido)-6-methoxy-3-pyridinyl]-2-morpholin-4-ylquinazolin-8-yl]methyl]piperidin-4-yl]-N-(oxan-2-yloxy)benzamide has a molecular weight of 785.85 g/mol, XLogP of 4.89, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2,5-difluoro-4-[1-[[6-fluoro-4-[5-(methanesulfonamido)-6-methoxy-3-pyridinyl]-2-morpholin-4-ylquinazolin-8-yl]methyl]piperidin-4-yl]-N-(oxan-2-yloxy)benzamide is sourced from PubChem (CID 171740259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).