2-fluoro-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

C37H43F2N7O7S — CID 171740270

About 2-fluoro-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-fluoro-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 171740270) has the molecular formula C37H43F2N7O7S and a molecular weight of 767.86 g/mol. Its IUPAC name is 2-fluoro-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-fluoro-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: 171740270
• Molecular Formula: C37H43F2N7O7S
• Molecular Weight: 767.86 g/mol
• Exact Mass: 767.29
• IUPAC Name: 2-fluoro-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(c5ccc(C(=O)NOC6CCCCO6)c(F)c5)CC4)cc(F)cc23)cc1NS(C)(=O)=O
• InChI: InChI=1S/C37H43F2N7O7S/c1-50-36-31(44-54(2,48)49)19-25(21-40-36)33-29-20-27(38)17-26(34(29)42-37(41-33)46-12-15-51-16-13-46)22-45-10-8-23(9-11-45)24-6-7-28(30(39)18-24)35(47)43-53-32-5-3-4-14-52-32/h6-7,17-21,23,32,44H,3-5,8-16,22H2,1-2H3,(H,43,47)
• InChIKey: CJESJCBLJADGRA-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 157.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	767.86
LogP ≤ 5	4.75
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-fluoro-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-fluoro-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 171740270) is 2-fluoro-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-fluoro-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-fluoro-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(c5ccc(C(=O)NOC6CCCCO6)c(F)c5)CC4)cc(F)cc23)cc1NS(C)(=O)=O.

What is the InChIKey of 2-fluoro-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 CJESJCBLJADGRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43F2N7O7S/c1-50-36-31(44-54(2,48)49)19-25(21-40-36)33-29-20-27(38)17-26(34(29)42-37(41-33)46-12-15-51-16-13-46)22-45-10-8-23(9-11-45)24-6-7-28(30(39)18-24)35(47)43-53-32-5-3-4-14-52-32/h6-7,17-21,23,32,44H,3-5,8-16,22H2,1-2H3,(H,43,47).

What are the key properties of 2-fluoro-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-fluoro-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 767.86 g/mol, XLogP of 4.75, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-fluoro-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 171740270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).