N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-fluoro-6-[2-[2-(3-methyl-2-sulfonylbutoxy)ethyl]-3H-furan-2-yl]quinazolin-4-amine

C32H30ClF2N3O5S — CID 87608611

About N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-fluoro-6-[2-[2-(3-methyl-2-sulfonylbutoxy)ethyl]-3H-furan-2-yl]quinazolin-4-amine

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-fluoro-6-[2-[2-(3-methyl-2-sulfonylbutoxy)ethyl]-3H-furan-2-yl]quinazolin-4-amine (PubChem CID 87608611) has the molecular formula C32H30ClF2N3O5S and a molecular weight of 642.12 g/mol. Its IUPAC name is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-fluoro-6-[2-[2-(3-methyl-2-sulfonylbutoxy)ethyl]-3H-furan-2-yl]quinazolin-4-amine.

Molecular Properties

• Compound Name: N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-fluoro-6-[2-[2-(3-methyl-2-sulfonylbutoxy)ethyl]-3H-furan-2-yl]quinazolin-4-amine
• PubChem CID: 87608611
• Molecular Formula: C32H30ClF2N3O5S
• Molecular Weight: 642.12 g/mol
• Exact Mass: 641.16
• IUPAC Name: N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-fluoro-6-[2-[2-(3-methyl-2-sulfonylbutoxy)ethyl]-3H-furan-2-yl]quinazolin-4-amine
• SMILES: CC(C)C(COCCC1(c2cc3c(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)ncnc3cc2F)CC=CO1)=S(=O)=O
• InChI: InChI=1S/C32H30ClF2N3O5S/c1-20(2)30(44(39)40)18-41-12-10-32(9-4-11-43-32)25-15-24-28(16-27(25)35)36-19-37-31(24)38-23-7-8-29(26(33)14-23)42-17-21-5-3-6-22(34)13-21/h3-8,11,13-16,19-20H,9-10,12,17-18H2,1-2H3,(H,36,37,38)
• InChIKey: KPMNYOGWDAFQDP-UHFFFAOYSA-N
• XLogP: 7.13
• TPSA: 99.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.12
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	1
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]-7-fluoro-6-[2-[2-(3-methyl-2-sulfonylbutoxy)ethyl]-3H-furan-2-yl]quinazolin-4-amine?

The IUPAC name of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-fluoro-6-[2-[2-(3-methyl-2-sulfonylbutoxy)ethyl]-3H-furan-2-yl]quinazolin-4-amine (CID 87608611) is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-fluoro-6-[2-[2-(3-methyl-2-sulfonylbutoxy)ethyl]-3H-furan-2-yl]quinazolin-4-amine.

What is the SMILES notation for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-fluoro-6-[2-[2-(3-methyl-2-sulfonylbutoxy)ethyl]-3H-furan-2-yl]quinazolin-4-amine?

The canonical SMILES for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-fluoro-6-[2-[2-(3-methyl-2-sulfonylbutoxy)ethyl]-3H-furan-2-yl]quinazolin-4-amine is CC(C)C(COCCC1(c2cc3c(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)ncnc3cc2F)CC=CO1)=S(=O)=O.

What is the InChIKey of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-fluoro-6-[2-[2-(3-methyl-2-sulfonylbutoxy)ethyl]-3H-furan-2-yl]quinazolin-4-amine?

The InChIKey is KPMNYOGWDAFQDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30ClF2N3O5S/c1-20(2)30(44(39)40)18-41-12-10-32(9-4-11-43-32)25-15-24-28(16-27(25)35)36-19-37-31(24)38-23-7-8-29(26(33)14-23)42-17-21-5-3-6-22(34)13-21/h3-8,11,13-16,19-20H,9-10,12,17-18H2,1-2H3,(H,36,37,38).

What are the key properties of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-fluoro-6-[2-[2-(3-methyl-2-sulfonylbutoxy)ethyl]-3H-furan-2-yl]quinazolin-4-amine?

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-fluoro-6-[2-[2-(3-methyl-2-sulfonylbutoxy)ethyl]-3H-furan-2-yl]quinazolin-4-amine has a molecular weight of 642.12 g/mol, XLogP of 7.13, 12 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]-7-fluoro-6-[2-[2-(3-methyl-2-sulfonylbutoxy)ethyl]-3H-furan-2-yl]quinazolin-4-amine is sourced from PubChem (CID 87608611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).