N-(2-aminophenyl)-7-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-methylquinazolin-8-yl]oxyheptanamide

C34H34F2N6O5S — CID 169494474

About N-(2-aminophenyl)-7-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-methylquinazolin-8-yl]oxyheptanamide

N-(2-aminophenyl)-7-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-methylquinazolin-8-yl]oxyheptanamide (PubChem CID 169494474) has the molecular formula C34H34F2N6O5S and a molecular weight of 676.75 g/mol. Its IUPAC name is N-(2-aminophenyl)-7-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-methylquinazolin-8-yl]oxyheptanamide.

Molecular Properties

• Compound Name: N-(2-aminophenyl)-7-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-methylquinazolin-8-yl]oxyheptanamide
• PubChem CID: 169494474
• Molecular Formula: C34H34F2N6O5S
• Molecular Weight: 676.75 g/mol
• Exact Mass: 676.23
• IUPAC Name: N-(2-aminophenyl)-7-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-methylquinazolin-8-yl]oxyheptanamide
• SMILES: COc1ncc(-c2cc(OCCCCCCC(=O)Nc3ccccc3N)c3ncnc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
• InChI: InChI=1S/C34H34F2N6O5S/c1-21-25-15-22(23-16-29(34(46-2)38-19-23)42-48(44,45)31-13-12-24(35)18-26(31)36)17-30(33(25)40-20-39-21)47-14-8-4-3-5-11-32(43)41-28-10-7-6-9-27(28)37/h6-7,9-10,12-13,15-20,42H,3-5,8,11,14,37H2,1-2H3,(H,41,43)
• InChIKey: KSQGUTYIJILXDH-UHFFFAOYSA-N
• XLogP: 6.64
• TPSA: 158.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.75
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-7-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-methylquinazolin-8-yl]oxyheptanamide?

The IUPAC name of N-(2-aminophenyl)-7-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-methylquinazolin-8-yl]oxyheptanamide (CID 169494474) is N-(2-aminophenyl)-7-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-methylquinazolin-8-yl]oxyheptanamide.

What is the SMILES notation for N-(2-aminophenyl)-7-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-methylquinazolin-8-yl]oxyheptanamide?

The canonical SMILES for N-(2-aminophenyl)-7-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-methylquinazolin-8-yl]oxyheptanamide is COc1ncc(-c2cc(OCCCCCCC(=O)Nc3ccccc3N)c3ncnc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F.

What is the InChIKey of N-(2-aminophenyl)-7-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-methylquinazolin-8-yl]oxyheptanamide?

The InChIKey is KSQGUTYIJILXDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34F2N6O5S/c1-21-25-15-22(23-16-29(34(46-2)38-19-23)42-48(44,45)31-13-12-24(35)18-26(31)36)17-30(33(25)40-20-39-21)47-14-8-4-3-5-11-32(43)41-28-10-7-6-9-27(28)37/h6-7,9-10,12-13,15-20,42H,3-5,8,11,14,37H2,1-2H3,(H,41,43).

What are the key properties of N-(2-aminophenyl)-7-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-methylquinazolin-8-yl]oxyheptanamide?

N-(2-aminophenyl)-7-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-methylquinazolin-8-yl]oxyheptanamide has a molecular weight of 676.75 g/mol, XLogP of 6.64, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-aminophenyl)-7-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-methylquinazolin-8-yl]oxyheptanamide is sourced from PubChem (CID 169494474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).