N-[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-4-amine;4-methylbenzenesulfonic acid

C36H34ClFN4O7S2 — CID 162305385

About N-[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-4-amine;4-methylbenzenesulfonic acid

N-[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-4-amine;4-methylbenzenesulfonic acid (PubChem CID 162305385) has the molecular formula C36H34ClFN4O7S2 and a molecular weight of 753.27 g/mol. Its IUPAC name is N-[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-4-amine;4-methylbenzenesulfonic acid.

Molecular Properties

• Compound Name: N-[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-4-amine;4-methylbenzenesulfonic acid
• PubChem CID: 162305385
• Molecular Formula: C36H34ClFN4O7S2
• Molecular Weight: 753.27 g/mol
• Exact Mass: 752.15
• IUPAC Name: N-[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-4-amine;4-methylbenzenesulfonic acid
• SMILES: CS(=O)(=O)CCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5ccccc5F)c(Cl)c4)c3c2)o1.Cc1ccc(S(=O)(=O)O)cc1
• InChI: InChI=1S/C29H26ClFN4O4S.C7H8O3S/c1-40(36,37)13-12-32-16-22-8-11-27(39-22)19-6-9-26-23(14-19)29(34-18-33-26)35-21-7-10-28(24(30)15-21)38-17-20-4-2-3-5-25(20)31;1-6-2-4-7(5-3-6)11(8,9)10/h2-11,14-15,18,32H,12-13,16-17H2,1H3,(H,33,34,35);2-5H,1H3,(H,8,9,10)
• InChIKey: VSAHAFGUPHZPKB-UHFFFAOYSA-N
• XLogP: 7.38
• TPSA: 160.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	753.27
LogP ≤ 5	7.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-4-amine;4-methylbenzenesulfonic acid?

The IUPAC name of N-[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-4-amine;4-methylbenzenesulfonic acid (CID 162305385) is N-[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-4-amine;4-methylbenzenesulfonic acid.

What is the SMILES notation for N-[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-4-amine;4-methylbenzenesulfonic acid?

The canonical SMILES for N-[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-4-amine;4-methylbenzenesulfonic acid is CS(=O)(=O)CCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5ccccc5F)c(Cl)c4)c3c2)o1.Cc1ccc(S(=O)(=O)O)cc1.

What is the InChIKey of N-[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-4-amine;4-methylbenzenesulfonic acid?

The InChIKey is VSAHAFGUPHZPKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClFN4O4S.C7H8O3S/c1-40(36,37)13-12-32-16-22-8-11-27(39-22)19-6-9-26-23(14-19)29(34-18-33-26)35-21-7-10-28(24(30)15-21)38-17-20-4-2-3-5-25(20)31;1-6-2-4-7(5-3-6)11(8,9)10/h2-11,14-15,18,32H,12-13,16-17H2,1H3,(H,33,34,35);2-5H,1H3,(H,8,9,10).

What are the key properties of N-[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-4-amine;4-methylbenzenesulfonic acid?

N-[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-4-amine;4-methylbenzenesulfonic acid has a molecular weight of 753.27 g/mol, XLogP of 7.38, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-chloro-4-[(2-fluorophenyl)methoxy]phenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-4-amine;4-methylbenzenesulfonic acid is sourced from PubChem (CID 162305385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).