N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[4-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)butyl]furan-2-yl]quinazolin-4-amine

C34H34ClFN3O5P — CID 158650208

About N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[4-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)butyl]furan-2-yl]quinazolin-4-amine

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[4-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)butyl]furan-2-yl]quinazolin-4-amine (PubChem CID 158650208) has the molecular formula C34H34ClFN3O5P and a molecular weight of 650.09 g/mol. Its IUPAC name is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[4-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)butyl]furan-2-yl]quinazolin-4-amine.

Molecular Properties

• Compound Name: N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[4-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)butyl]furan-2-yl]quinazolin-4-amine
• PubChem CID: 158650208
• Molecular Formula: C34H34ClFN3O5P
• Molecular Weight: 650.09 g/mol
• Exact Mass: 649.19
• IUPAC Name: N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[4-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)butyl]furan-2-yl]quinazolin-4-amine
• SMILES: CC1(C)COP(=O)(CCCCc2ccc(-c3ccc4ncnc(Nc5ccc(OCc6cccc(F)c6)c(Cl)c5)c4c3)o2)OC1
• InChI: InChI=1S/C34H34ClFN3O5P/c1-34(2)20-42-45(40,43-21-34)15-4-3-8-27-11-14-31(44-27)24-9-12-30-28(17-24)33(38-22-37-30)39-26-10-13-32(29(35)18-26)41-19-23-6-5-7-25(36)16-23/h5-7,9-14,16-18,22H,3-4,8,15,19-21H2,1-2H3,(H,37,38,39)
• InChIKey: IBLNAQRMRPWEQU-UHFFFAOYSA-N
• XLogP: 9.59
• TPSA: 95.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.09
LogP ≤ 5	9.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[4-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)butyl]furan-2-yl]quinazolin-4-amine?

The IUPAC name of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[4-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)butyl]furan-2-yl]quinazolin-4-amine (CID 158650208) is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[4-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)butyl]furan-2-yl]quinazolin-4-amine.

What is the SMILES notation for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[4-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)butyl]furan-2-yl]quinazolin-4-amine?

The canonical SMILES for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[4-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)butyl]furan-2-yl]quinazolin-4-amine is CC1(C)COP(=O)(CCCCc2ccc(-c3ccc4ncnc(Nc5ccc(OCc6cccc(F)c6)c(Cl)c5)c4c3)o2)OC1.

What is the InChIKey of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[4-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)butyl]furan-2-yl]quinazolin-4-amine?

The InChIKey is IBLNAQRMRPWEQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34ClFN3O5P/c1-34(2)20-42-45(40,43-21-34)15-4-3-8-27-11-14-31(44-27)24-9-12-30-28(17-24)33(38-22-37-30)39-26-10-13-32(29(35)18-26)41-19-23-6-5-7-25(36)16-23/h5-7,9-14,16-18,22H,3-4,8,15,19-21H2,1-2H3,(H,37,38,39).

What are the key properties of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[4-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)butyl]furan-2-yl]quinazolin-4-amine?

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[4-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)butyl]furan-2-yl]quinazolin-4-amine has a molecular weight of 650.09 g/mol, XLogP of 9.59, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[4-(5,5-dimethyl-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl)butyl]furan-2-yl]quinazolin-4-amine is sourced from PubChem (CID 158650208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).