N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[3-[(3-methyl-2-sulfonylbutyl)amino]propyl]-3H-furan-2-yl]quinazolin-4-amine

C33H34ClFN4O4S — CID 87607797

About N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[3-[(3-methyl-2-sulfonylbutyl)amino]propyl]-3H-furan-2-yl]quinazolin-4-amine

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[3-[(3-methyl-2-sulfonylbutyl)amino]propyl]-3H-furan-2-yl]quinazolin-4-amine (PubChem CID 87607797) has the molecular formula C33H34ClFN4O4S and a molecular weight of 637.18 g/mol. Its IUPAC name is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[3-[(3-methyl-2-sulfonylbutyl)amino]propyl]-3H-furan-2-yl]quinazolin-4-amine.

Molecular Properties

• Compound Name: N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[3-[(3-methyl-2-sulfonylbutyl)amino]propyl]-3H-furan-2-yl]quinazolin-4-amine
• PubChem CID: 87607797
• Molecular Formula: C33H34ClFN4O4S
• Molecular Weight: 637.18 g/mol
• Exact Mass: 636.20
• IUPAC Name: N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[3-[(3-methyl-2-sulfonylbutyl)amino]propyl]-3H-furan-2-yl]quinazolin-4-amine
• SMILES: CC(C)C(CNCCCC1(c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)CC=CO1)=S(=O)=O
• InChI: InChI=1S/C33H34ClFN4O4S/c1-22(2)31(44(40)41)19-36-14-4-12-33(13-5-15-43-33)24-8-10-29-27(17-24)32(38-21-37-29)39-26-9-11-30(28(34)18-26)42-20-23-6-3-7-25(35)16-23/h3,5-11,15-18,21-22,36H,4,12-14,19-20H2,1-2H3,(H,37,38,39)
• InChIKey: DFNYQDPCXAWFJP-UHFFFAOYSA-N
• XLogP: 6.95
• TPSA: 102.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.18
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[3-[(3-methyl-2-sulfonylbutyl)amino]propyl]-3H-furan-2-yl]quinazolin-4-amine?

The IUPAC name of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[3-[(3-methyl-2-sulfonylbutyl)amino]propyl]-3H-furan-2-yl]quinazolin-4-amine (CID 87607797) is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[3-[(3-methyl-2-sulfonylbutyl)amino]propyl]-3H-furan-2-yl]quinazolin-4-amine.

What is the SMILES notation for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[3-[(3-methyl-2-sulfonylbutyl)amino]propyl]-3H-furan-2-yl]quinazolin-4-amine?

The canonical SMILES for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[3-[(3-methyl-2-sulfonylbutyl)amino]propyl]-3H-furan-2-yl]quinazolin-4-amine is CC(C)C(CNCCCC1(c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)CC=CO1)=S(=O)=O.

What is the InChIKey of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[3-[(3-methyl-2-sulfonylbutyl)amino]propyl]-3H-furan-2-yl]quinazolin-4-amine?

The InChIKey is DFNYQDPCXAWFJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34ClFN4O4S/c1-22(2)31(44(40)41)19-36-14-4-12-33(13-5-15-43-33)24-8-10-29-27(17-24)32(38-21-37-29)39-26-9-11-30(28(34)18-26)42-20-23-6-3-7-25(35)16-23/h3,5-11,15-18,21-22,36H,4,12-14,19-20H2,1-2H3,(H,37,38,39).

What are the key properties of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[3-[(3-methyl-2-sulfonylbutyl)amino]propyl]-3H-furan-2-yl]quinazolin-4-amine?

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[3-[(3-methyl-2-sulfonylbutyl)amino]propyl]-3H-furan-2-yl]quinazolin-4-amine has a molecular weight of 637.18 g/mol, XLogP of 6.95, 13 rotatable bonds, 2 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-[2-[3-[(3-methyl-2-sulfonylbutyl)amino]propyl]-3H-furan-2-yl]quinazolin-4-amine is sourced from PubChem (CID 87607797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).