N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[[2-(1-methylimidazol-2-yl)sulfonylethylamino]methyl]furan-2-yl]quinazolin-4-amine;hydrochloride

C32H29Cl2FN6O4S — CID 44532633

About N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[[2-(1-methylimidazol-2-yl)sulfonylethylamino]methyl]furan-2-yl]quinazolin-4-amine;hydrochloride

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[[2-(1-methylimidazol-2-yl)sulfonylethylamino]methyl]furan-2-yl]quinazolin-4-amine;hydrochloride (PubChem CID 44532633) has the molecular formula C32H29Cl2FN6O4S and a molecular weight of 683.59 g/mol. Its IUPAC name is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[[2-(1-methylimidazol-2-yl)sulfonylethylamino]methyl]furan-2-yl]quinazolin-4-amine;hydrochloride.

Molecular Properties

• Compound Name: N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[[2-(1-methylimidazol-2-yl)sulfonylethylamino]methyl]furan-2-yl]quinazolin-4-amine;hydrochloride
• PubChem CID: 44532633
• Molecular Formula: C32H29Cl2FN6O4S
• Molecular Weight: 683.59 g/mol
• Exact Mass: 682.13
• IUPAC Name: N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[[2-(1-methylimidazol-2-yl)sulfonylethylamino]methyl]furan-2-yl]quinazolin-4-amine;hydrochloride
• SMILES: Cl.Cn1ccnc1S(=O)(=O)CCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1
• InChI: InChI=1S/C32H28ClFN6O4S.ClH/c1-40-13-11-36-32(40)45(41,42)14-12-35-18-25-7-10-29(44-25)22-5-8-28-26(16-22)31(38-20-37-28)39-24-6-9-30(27(33)17-24)43-19-21-3-2-4-23(34)15-21;/h2-11,13,15-17,20,35H,12,14,18-19H2,1H3,(H,37,38,39);1H
• InChIKey: XNQHFIVHZDKTGC-UHFFFAOYSA-N
• XLogP: 6.72
• TPSA: 124.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.59
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[[2-(1-methylimidazol-2-yl)sulfonylethylamino]methyl]furan-2-yl]quinazolin-4-amine;hydrochloride?

The IUPAC name of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[[2-(1-methylimidazol-2-yl)sulfonylethylamino]methyl]furan-2-yl]quinazolin-4-amine;hydrochloride (CID 44532633) is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[[2-(1-methylimidazol-2-yl)sulfonylethylamino]methyl]furan-2-yl]quinazolin-4-amine;hydrochloride.

What is the SMILES notation for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[[2-(1-methylimidazol-2-yl)sulfonylethylamino]methyl]furan-2-yl]quinazolin-4-amine;hydrochloride?

The canonical SMILES for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[[2-(1-methylimidazol-2-yl)sulfonylethylamino]methyl]furan-2-yl]quinazolin-4-amine;hydrochloride is Cl.Cn1ccnc1S(=O)(=O)CCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1.

What is the InChIKey of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[[2-(1-methylimidazol-2-yl)sulfonylethylamino]methyl]furan-2-yl]quinazolin-4-amine;hydrochloride?

The InChIKey is XNQHFIVHZDKTGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28ClFN6O4S.ClH/c1-40-13-11-36-32(40)45(41,42)14-12-35-18-25-7-10-29(44-25)22-5-8-28-26(16-22)31(38-20-37-28)39-24-6-9-30(27(33)17-24)43-19-21-3-2-4-23(34)15-21;/h2-11,13,15-17,20,35H,12,14,18-19H2,1H3,(H,37,38,39);1H.

What are the key properties of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[[2-(1-methylimidazol-2-yl)sulfonylethylamino]methyl]furan-2-yl]quinazolin-4-amine;hydrochloride?

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[[2-(1-methylimidazol-2-yl)sulfonylethylamino]methyl]furan-2-yl]quinazolin-4-amine;hydrochloride has a molecular weight of 683.59 g/mol, XLogP of 6.72, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[[2-(1-methylimidazol-2-yl)sulfonylethylamino]methyl]furan-2-yl]quinazolin-4-amine;hydrochloride is sourced from PubChem (CID 44532633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).