3-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methylamino]propan-1-ol;bis(4-methylbenzenesulfonic acid)

C43H42ClFN4O9S2 — CID 90196896

About 3-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methylamino]propan-1-ol;bis(4-methylbenzenesulfonic acid)

3-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methylamino]propan-1-ol;bis(4-methylbenzenesulfonic acid) (PubChem CID 90196896) has the molecular formula C43H42ClFN4O9S2 and a molecular weight of 877.41 g/mol. Its IUPAC name is 3-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methylamino]propan-1-ol;bis(4-methylbenzenesulfonic acid).

Molecular Properties

• Compound Name: 3-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methylamino]propan-1-ol;bis(4-methylbenzenesulfonic acid)
• PubChem CID: 90196896
• Molecular Formula: C43H42ClFN4O9S2
• Molecular Weight: 877.41 g/mol
• Exact Mass: 876.21
• IUPAC Name: 3-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methylamino]propan-1-ol;bis(4-methylbenzenesulfonic acid)
• SMILES: Cc1ccc(S(=O)(=O)O)cc1.Cc1ccc(S(=O)(=O)O)cc1.OCCCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1
• InChI: InChI=1S/C29H26ClFN4O3.2C7H8O3S/c30-25-15-22(6-9-28(25)37-17-19-3-1-4-21(31)13-19)35-29-24-14-20(5-8-26(24)33-18-34-29)27-10-7-23(38-27)16-32-11-2-12-36;2*1-6-2-4-7(5-3-6)11(8,9)10/h1,3-10,13-15,18,32,36H,2,11-12,16-17H2,(H,33,34,35);2*2-5H,1H3,(H,8,9,10)
• InChIKey: CZKSWKNMBZRFAG-UHFFFAOYSA-N
• XLogP: 8.96
• TPSA: 201.18 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	877.41
LogP ≤ 5	8.96
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

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 3-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methylamino]propan-1-ol;bis(4-methylbenzenesulfonic acid)?

The IUPAC name of 3-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methylamino]propan-1-ol;bis(4-methylbenzenesulfonic acid) (CID 90196896) is 3-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methylamino]propan-1-ol;bis(4-methylbenzenesulfonic acid).

What is the SMILES notation for 3-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methylamino]propan-1-ol;bis(4-methylbenzenesulfonic acid)?

The canonical SMILES for 3-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methylamino]propan-1-ol;bis(4-methylbenzenesulfonic acid) is Cc1ccc(S(=O)(=O)O)cc1.Cc1ccc(S(=O)(=O)O)cc1.OCCCNCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1.

What is the InChIKey of 3-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methylamino]propan-1-ol;bis(4-methylbenzenesulfonic acid)?

The InChIKey is CZKSWKNMBZRFAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClFN4O3.2C7H8O3S/c30-25-15-22(6-9-28(25)37-17-19-3-1-4-21(31)13-19)35-29-24-14-20(5-8-26(24)33-18-34-29)27-10-7-23(38-27)16-32-11-2-12-36;2*1-6-2-4-7(5-3-6)11(8,9)10/h1,3-10,13-15,18,32,36H,2,11-12,16-17H2,(H,33,34,35);2*2-5H,1H3,(H,8,9,10).

What are the key properties of 3-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methylamino]propan-1-ol;bis(4-methylbenzenesulfonic acid)?

3-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methylamino]propan-1-ol;bis(4-methylbenzenesulfonic acid) has a molecular weight of 877.41 g/mol, XLogP of 8.96, 13 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methylamino]propan-1-ol;bis(4-methylbenzenesulfonic acid) is sourced from PubChem (CID 90196896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).