1-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methylamino]-2-methylsulfonylethane-1,1-diol

C29H26ClFN4O6S — CID 71124229

About 1-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methylamino]-2-methylsulfonylethane-1,1-diol

1-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methylamino]-2-methylsulfonylethane-1,1-diol (PubChem CID 71124229) has the molecular formula C29H26ClFN4O6S and a molecular weight of 613.07 g/mol. Its IUPAC name is 1-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methylamino]-2-methylsulfonylethane-1,1-diol.

Molecular Properties

• Compound Name: 1-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methylamino]-2-methylsulfonylethane-1,1-diol
• PubChem CID: 71124229
• Molecular Formula: C29H26ClFN4O6S
• Molecular Weight: 613.07 g/mol
• Exact Mass: 612.12
• IUPAC Name: 1-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methylamino]-2-methylsulfonylethane-1,1-diol
• SMILES: CS(=O)(=O)CC(O)(O)NCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1
• InChI: InChI=1S/C29H26ClFN4O6S/c1-42(38,39)16-29(36,37)34-14-22-7-10-26(41-22)19-5-8-25-23(12-19)28(33-17-32-25)35-21-6-9-27(24(30)13-21)40-15-18-3-2-4-20(31)11-18/h2-13,17,34,36-37H,14-16H2,1H3,(H,32,33,35)
• InChIKey: LFIVVWYJAQBRLH-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 146.81 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	613.07
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methylamino]-2-methylsulfonylethane-1,1-diol?

The IUPAC name of 1-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methylamino]-2-methylsulfonylethane-1,1-diol (CID 71124229) is 1-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methylamino]-2-methylsulfonylethane-1,1-diol.

What is the SMILES notation for 1-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methylamino]-2-methylsulfonylethane-1,1-diol?

The canonical SMILES for 1-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methylamino]-2-methylsulfonylethane-1,1-diol is CS(=O)(=O)CC(O)(O)NCc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1.

What is the InChIKey of 1-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methylamino]-2-methylsulfonylethane-1,1-diol?

The InChIKey is LFIVVWYJAQBRLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClFN4O6S/c1-42(38,39)16-29(36,37)34-14-22-7-10-26(41-22)19-5-8-25-23(12-19)28(33-17-32-25)35-21-6-9-27(24(30)13-21)40-15-18-3-2-4-20(31)11-18/h2-13,17,34,36-37H,14-16H2,1H3,(H,32,33,35).

What are the key properties of 1-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methylamino]-2-methylsulfonylethane-1,1-diol?

1-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methylamino]-2-methylsulfonylethane-1,1-diol has a molecular weight of 613.07 g/mol, XLogP of 4.78, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methylamino]-2-methylsulfonylethane-1,1-diol is sourced from PubChem (CID 71124229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).