8-[2-[4-[(2-aminophenyl)carbamoyl]phenoxy]ethoxy]-6-[5-(2,4-difluoro-N-sulfinoanilino)-6-methoxy-3-pyridinyl]-4-methylquinazoline

C36H30F2N6O6S — CID 175518847

About 8-[2-[4-[(2-aminophenyl)carbamoyl]phenoxy]ethoxy]-6-[5-(2,4-difluoro-N-sulfinoanilino)-6-methoxy-3-pyridinyl]-4-methylquinazoline

8-[2-[4-[(2-aminophenyl)carbamoyl]phenoxy]ethoxy]-6-[5-(2,4-difluoro-N-sulfinoanilino)-6-methoxy-3-pyridinyl]-4-methylquinazoline (PubChem CID 175518847) has the molecular formula C36H30F2N6O6S and a molecular weight of 712.74 g/mol. Its IUPAC name is 8-[2-[4-[(2-aminophenyl)carbamoyl]phenoxy]ethoxy]-6-[5-(2,4-difluoro-N-sulfinoanilino)-6-methoxy-3-pyridinyl]-4-methylquinazoline.

Molecular Properties

• Compound Name: 8-[2-[4-[(2-aminophenyl)carbamoyl]phenoxy]ethoxy]-6-[5-(2,4-difluoro-N-sulfinoanilino)-6-methoxy-3-pyridinyl]-4-methylquinazoline
• PubChem CID: 175518847
• Molecular Formula: C36H30F2N6O6S
• Molecular Weight: 712.74 g/mol
• Exact Mass: 712.19
• IUPAC Name: 8-[2-[4-[(2-aminophenyl)carbamoyl]phenoxy]ethoxy]-6-[5-(2,4-difluoro-N-sulfinoanilino)-6-methoxy-3-pyridinyl]-4-methylquinazoline
• SMILES: COc1ncc(-c2cc(OCCOc3ccc(C(=O)Nc4ccccc4N)cc3)c3ncnc(C)c3c2)cc1N(c1ccc(F)cc1F)S(=O)O
• InChI: InChI=1S/C36H30F2N6O6S/c1-21-27-15-23(24-16-32(36(48-2)40-19-24)44(51(46)47)31-12-9-25(37)18-28(31)38)17-33(34(27)42-20-41-21)50-14-13-49-26-10-7-22(8-11-26)35(45)43-30-6-4-3-5-29(30)39/h3-12,15-20H,13-14,39H2,1-2H3,(H,43,45)(H,46,47)
• InChIKey: FDQHWLHODQBFRZ-UHFFFAOYSA-N
• XLogP: 6.85
• TPSA: 162.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	712.74
LogP ≤ 5	6.85
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'}, {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[2-[4-[(2-aminophenyl)carbamoyl]phenoxy]ethoxy]-6-[5-(2,4-difluoro-N-sulfinoanilino)-6-methoxy-3-pyridinyl]-4-methylquinazoline?

The IUPAC name of 8-[2-[4-[(2-aminophenyl)carbamoyl]phenoxy]ethoxy]-6-[5-(2,4-difluoro-N-sulfinoanilino)-6-methoxy-3-pyridinyl]-4-methylquinazoline (CID 175518847) is 8-[2-[4-[(2-aminophenyl)carbamoyl]phenoxy]ethoxy]-6-[5-(2,4-difluoro-N-sulfinoanilino)-6-methoxy-3-pyridinyl]-4-methylquinazoline.

What is the SMILES notation for 8-[2-[4-[(2-aminophenyl)carbamoyl]phenoxy]ethoxy]-6-[5-(2,4-difluoro-N-sulfinoanilino)-6-methoxy-3-pyridinyl]-4-methylquinazoline?

The canonical SMILES for 8-[2-[4-[(2-aminophenyl)carbamoyl]phenoxy]ethoxy]-6-[5-(2,4-difluoro-N-sulfinoanilino)-6-methoxy-3-pyridinyl]-4-methylquinazoline is COc1ncc(-c2cc(OCCOc3ccc(C(=O)Nc4ccccc4N)cc3)c3ncnc(C)c3c2)cc1N(c1ccc(F)cc1F)S(=O)O.

What is the InChIKey of 8-[2-[4-[(2-aminophenyl)carbamoyl]phenoxy]ethoxy]-6-[5-(2,4-difluoro-N-sulfinoanilino)-6-methoxy-3-pyridinyl]-4-methylquinazoline?

The InChIKey is FDQHWLHODQBFRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30F2N6O6S/c1-21-27-15-23(24-16-32(36(48-2)40-19-24)44(51(46)47)31-12-9-25(37)18-28(31)38)17-33(34(27)42-20-41-21)50-14-13-49-26-10-7-22(8-11-26)35(45)43-30-6-4-3-5-29(30)39/h3-12,15-20H,13-14,39H2,1-2H3,(H,43,45)(H,46,47).

What are the key properties of 8-[2-[4-[(2-aminophenyl)carbamoyl]phenoxy]ethoxy]-6-[5-(2,4-difluoro-N-sulfinoanilino)-6-methoxy-3-pyridinyl]-4-methylquinazoline?

8-[2-[4-[(2-aminophenyl)carbamoyl]phenoxy]ethoxy]-6-[5-(2,4-difluoro-N-sulfinoanilino)-6-methoxy-3-pyridinyl]-4-methylquinazoline has a molecular weight of 712.74 g/mol, XLogP of 6.85, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[2-[4-[(2-aminophenyl)carbamoyl]phenoxy]ethoxy]-6-[5-(2,4-difluoro-N-sulfinoanilino)-6-methoxy-3-pyridinyl]-4-methylquinazoline is sourced from PubChem (CID 175518847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).