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

C35H28F2N6O5S — CID 170554614

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

N-(2-aminophenyl)-4-[[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-methylquinazolin-8-yl]oxymethyl]benzamide (PubChem CID 170554614) has the molecular formula C35H28F2N6O5S and a molecular weight of 682.71 g/mol. Its IUPAC name is N-(2-aminophenyl)-4-[[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-methylquinazolin-8-yl]oxymethyl]benzamide.

Molecular Properties

• Compound Name: N-(2-aminophenyl)-4-[[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-methylquinazolin-8-yl]oxymethyl]benzamide
• PubChem CID: 170554614
• Molecular Formula: C35H28F2N6O5S
• Molecular Weight: 682.71 g/mol
• Exact Mass: 682.18
• IUPAC Name: N-(2-aminophenyl)-4-[[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-methylquinazolin-8-yl]oxymethyl]benzamide
• SMILES: COc1ncc(-c2cc(OCc3ccc(C(=O)Nc4ccccc4N)cc3)c3ncnc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F
• InChI: InChI=1S/C35H28F2N6O5S/c1-20-26-13-23(24-14-30(35(47-2)39-17-24)43-49(45,46)32-12-11-25(36)16-27(32)37)15-31(33(26)41-19-40-20)48-18-21-7-9-22(10-8-21)34(44)42-29-6-4-3-5-28(29)38/h3-17,19,43H,18,38H2,1-2H3,(H,42,44)
• InChIKey: RADDPPXLTJFYNZ-UHFFFAOYSA-N
• XLogP: 6.50
• TPSA: 158.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.71
LogP ≤ 5	6.50
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-(2-aminophenyl)-4-[[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-methylquinazolin-8-yl]oxymethyl]benzamide (CID 170554614) is N-(2-aminophenyl)-4-[[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-methylquinazolin-8-yl]oxymethyl]benzamide.

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

The canonical SMILES for N-(2-aminophenyl)-4-[[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-methylquinazolin-8-yl]oxymethyl]benzamide is COc1ncc(-c2cc(OCc3ccc(C(=O)Nc4ccccc4N)cc3)c3ncnc(C)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1F.

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

The InChIKey is RADDPPXLTJFYNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H28F2N6O5S/c1-20-26-13-23(24-14-30(35(47-2)39-17-24)43-49(45,46)32-12-11-25(36)16-27(32)37)15-31(33(26)41-19-40-20)48-18-21-7-9-22(10-8-21)34(44)42-29-6-4-3-5-28(29)38/h3-17,19,43H,18,38H2,1-2H3,(H,42,44).

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

N-(2-aminophenyl)-4-[[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-methylquinazolin-8-yl]oxymethyl]benzamide has a molecular weight of 682.71 g/mol, XLogP of 6.50, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-aminophenyl)-4-[[6-[5-[(2,4-difluorophenyl)sulfonylamino]-6-methoxy-3-pyridinyl]-4-methylquinazolin-8-yl]oxymethyl]benzamide is sourced from PubChem (CID 170554614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).