N-[4-(3-fluorophenoxy)-3-methoxyphenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-4-amine

C29H27FN4O5S — CID 69053060

About N-[4-(3-fluorophenoxy)-3-methoxyphenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-4-amine

N-[4-(3-fluorophenoxy)-3-methoxyphenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-4-amine (PubChem CID 69053060) has the molecular formula C29H27FN4O5S and a molecular weight of 562.62 g/mol. Its IUPAC name is N-[4-(3-fluorophenoxy)-3-methoxyphenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-4-amine.

Molecular Properties

• Compound Name: N-[4-(3-fluorophenoxy)-3-methoxyphenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-4-amine
• PubChem CID: 69053060
• Molecular Formula: C29H27FN4O5S
• Molecular Weight: 562.62 g/mol
• Exact Mass: 562.17
• IUPAC Name: N-[4-(3-fluorophenoxy)-3-methoxyphenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-4-amine
• SMILES: COc1cc(Nc2ncnc3ccc(-c4ccc(CNCCS(C)(=O)=O)o4)cc23)ccc1Oc1cccc(F)c1
• InChI: InChI=1S/C29H27FN4O5S/c1-37-28-16-21(7-10-27(28)38-22-5-3-4-20(30)15-22)34-29-24-14-19(6-9-25(24)32-18-33-29)26-11-8-23(39-26)17-31-12-13-40(2,35)36/h3-11,14-16,18,31H,12-13,17H2,1-2H3,(H,32,33,34)
• InChIKey: VRWQUHSEKKFYEV-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 115.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.62
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-fluorophenoxy)-3-methoxyphenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-4-amine?

The IUPAC name of N-[4-(3-fluorophenoxy)-3-methoxyphenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-4-amine (CID 69053060) is N-[4-(3-fluorophenoxy)-3-methoxyphenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-4-amine.

What is the SMILES notation for N-[4-(3-fluorophenoxy)-3-methoxyphenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-4-amine?

The canonical SMILES for N-[4-(3-fluorophenoxy)-3-methoxyphenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-4-amine is COc1cc(Nc2ncnc3ccc(-c4ccc(CNCCS(C)(=O)=O)o4)cc23)ccc1Oc1cccc(F)c1.

What is the InChIKey of N-[4-(3-fluorophenoxy)-3-methoxyphenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-4-amine?

The InChIKey is VRWQUHSEKKFYEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN4O5S/c1-37-28-16-21(7-10-27(28)38-22-5-3-4-20(30)15-22)34-29-24-14-19(6-9-25(24)32-18-33-29)26-11-8-23(39-26)17-31-12-13-40(2,35)36/h3-11,14-16,18,31H,12-13,17H2,1-2H3,(H,32,33,34).

What are the key properties of N-[4-(3-fluorophenoxy)-3-methoxyphenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-4-amine?

N-[4-(3-fluorophenoxy)-3-methoxyphenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-4-amine has a molecular weight of 562.62 g/mol, XLogP of 5.71, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(3-fluorophenoxy)-3-methoxyphenyl]-6-[5-[(2-methylsulfonylethylamino)methyl]furan-2-yl]quinazolin-4-amine is sourced from PubChem (CID 69053060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).