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

C33H32F2N6O5S — CID 170554560

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

N-(2-aminophenyl)-6-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-methylquinazolin-8-yl]oxyhexanamide (PubChem CID 170554560) has the molecular formula C33H32F2N6O5S and a molecular weight of 662.72 g/mol. Its IUPAC name is N-(2-aminophenyl)-6-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-methylquinazolin-8-yl]oxyhexanamide.

Molecular Properties

• Compound Name: N-(2-aminophenyl)-6-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-methylquinazolin-8-yl]oxyhexanamide
• PubChem CID: 170554560
• Molecular Formula: C33H32F2N6O5S
• Molecular Weight: 662.72 g/mol
• Exact Mass: 662.21
• IUPAC Name: N-(2-aminophenyl)-6-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-methylquinazolin-8-yl]oxyhexanamide
• SMILES: COc1ncc(-c2cc(OCCCCCC(=O)Nc3ccccc3N)c3ncnc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
• InChI: InChI=1S/C33H32F2N6O5S/c1-20-24-14-21(22-15-28(33(45-2)37-18-22)41-47(43,44)30-12-11-23(34)17-25(30)35)16-29(32(24)39-19-38-20)46-13-7-3-4-10-31(42)40-27-9-6-5-8-26(27)36/h5-6,8-9,11-12,14-19,41H,3-4,7,10,13,36H2,1-2H3,(H,40,42)
• InChIKey: MPDZOYAKHGBJDW-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 158.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.72
LogP ≤ 5	6.25
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)-6-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-methylquinazolin-8-yl]oxyhexanamide?

The IUPAC name of N-(2-aminophenyl)-6-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-methylquinazolin-8-yl]oxyhexanamide (CID 170554560) is N-(2-aminophenyl)-6-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-methylquinazolin-8-yl]oxyhexanamide.

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

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

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

The InChIKey is MPDZOYAKHGBJDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32F2N6O5S/c1-20-24-14-21(22-15-28(33(45-2)37-18-22)41-47(43,44)30-12-11-23(34)17-25(30)35)16-29(32(24)39-19-38-20)46-13-7-3-4-10-31(42)40-27-9-6-5-8-26(27)36/h5-6,8-9,11-12,14-19,41H,3-4,7,10,13,36H2,1-2H3,(H,40,42).

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

N-(2-aminophenyl)-6-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-methylquinazolin-8-yl]oxyhexanamide has a molecular weight of 662.72 g/mol, XLogP of 6.25, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-aminophenyl)-6-[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-methylquinazolin-8-yl]oxyhexanamide is sourced from PubChem (CID 170554560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).