5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-7-yl]oxy-N-hydroxypentanamide

C34H35ClFN5O7S — CID 24945604

About 5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-7-yl]oxy-N-hydroxypentanamide

5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-7-yl]oxy-N-hydroxypentanamide (PubChem CID 24945604) has the molecular formula C34H35ClFN5O7S and a molecular weight of 712.20 g/mol. Its IUPAC name is 5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-7-yl]oxy-N-hydroxypentanamide.

Molecular Properties

• Compound Name: 5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-7-yl]oxy-N-hydroxypentanamide
• PubChem CID: 24945604
• Molecular Formula: C34H35ClFN5O7S
• Molecular Weight: 712.20 g/mol
• Exact Mass: 711.19
• IUPAC Name: 5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-7-yl]oxy-N-hydroxypentanamide
• SMILES: CS(=O)(=O)CCNCc1ccc(-c2cc3c(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)ncnc3cc2OCCCCC(=O)NO)o1
• InChI: InChI=1S/C34H35ClFN5O7S/c1-49(44,45)14-12-37-19-25-9-11-30(48-25)27-17-26-29(18-32(27)46-13-3-2-7-33(42)41-43)38-21-39-34(26)40-24-8-10-31(28(35)16-24)47-20-22-5-4-6-23(36)15-22/h4-6,8-11,15-18,21,37,43H,2-3,7,12-14,19-20H2,1H3,(H,41,42)(H,38,39,40)
• InChIKey: UHABHXWIYULETL-UHFFFAOYSA-N
• XLogP: 6.19
• TPSA: 164.91 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	712.20
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-7-yl]oxy-N-hydroxypentanamide?

The IUPAC name of 5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-7-yl]oxy-N-hydroxypentanamide (CID 24945604) is 5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-7-yl]oxy-N-hydroxypentanamide.

What is the SMILES notation for 5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-7-yl]oxy-N-hydroxypentanamide?

The canonical SMILES for 5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-7-yl]oxy-N-hydroxypentanamide is CS(=O)(=O)CCNCc1ccc(-c2cc3c(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)ncnc3cc2OCCCCC(=O)NO)o1.

What is the InChIKey of 5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-7-yl]oxy-N-hydroxypentanamide?

The InChIKey is UHABHXWIYULETL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35ClFN5O7S/c1-49(44,45)14-12-37-19-25-9-11-30(48-25)27-17-26-29(18-32(27)46-13-3-2-7-33(42)41-43)38-21-39-34(26)40-24-8-10-31(28(35)16-24)47-20-22-5-4-6-23(36)15-22/h4-6,8-11,15-18,21,37,43H,2-3,7,12-14,19-20H2,1H3,(H,41,42)(H,38,39,40).

What are the key properties of 5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-7-yl]oxy-N-hydroxypentanamide?

5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-7-yl]oxy-N-hydroxypentanamide has a molecular weight of 712.20 g/mol, XLogP of 6.19, 17 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]-6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-7-yl]oxy-N-hydroxypentanamide is sourced from PubChem (CID 24945604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).