1-[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxy-3-(1,3-thiazolidin-3-yl)propan-2-ol;N-(4-bromo-2-fluorophenyl)-6-methoxy-7-(oxiran-2-ylmethoxy)quinazolin-4-amine;1,3-thiazolidine

C42H44Br2F2N8O6S2 — CID 157215871

About 1-[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxy-3-(1,3-thiazolidin-3-yl)propan-2-ol;N-(4-bromo-2-fluorophenyl)-6-methoxy-7-(oxiran-2-ylmethoxy)quinazolin-4-amine;1,3-thiazolidine

1-[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxy-3-(1,3-thiazolidin-3-yl)propan-2-ol;N-(4-bromo-2-fluorophenyl)-6-methoxy-7-(oxiran-2-ylmethoxy)quinazolin-4-amine;1,3-thiazolidine (PubChem CID 157215871) has the molecular formula C42H44Br2F2N8O6S2 and a molecular weight of 1018.80 g/mol. Its IUPAC name is 1-[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxy-3-(1,3-thiazolidin-3-yl)propan-2-ol;N-(4-bromo-2-fluorophenyl)-6-methoxy-7-(oxiran-2-ylmethoxy)quinazolin-4-amine;1,3-thiazolidine.

Molecular Properties

• Compound Name: 1-[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxy-3-(1,3-thiazolidin-3-yl)propan-2-ol;N-(4-bromo-2-fluorophenyl)-6-methoxy-7-(oxiran-2-ylmethoxy)quinazolin-4-amine;1,3-thiazolidine
• PubChem CID: 157215871
• Molecular Formula: C42H44Br2F2N8O6S2
• Molecular Weight: 1018.80 g/mol
• Exact Mass: 1016.12
• IUPAC Name: 1-[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxy-3-(1,3-thiazolidin-3-yl)propan-2-ol;N-(4-bromo-2-fluorophenyl)-6-methoxy-7-(oxiran-2-ylmethoxy)quinazolin-4-amine;1,3-thiazolidine
• SMILES: C1CSCN1.COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCC(O)CN1CCSC1.COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCC1CO1
• InChI: InChI=1S/C21H22BrFN4O3S.C18H15BrFN3O3.C3H7NS/c1-29-19-7-15-18(8-20(19)30-10-14(28)9-27-4-5-31-12-27)24-11-25-21(15)26-17-3-2-13(22)6-16(17)23;1-24-16-5-12-15(6-17(16)26-8-11-7-25-11)21-9-22-18(12)23-14-3-2-10(19)4-13(14)20;1-2-5-3-4-1/h2-3,6-8,11,14,28H,4-5,9-10,12H2,1H3,(H,24,25,26);2-6,9,11H,7-8H2,1H3,(H,21,22,23);4H,1-3H2
• InChIKey: ASKHZLYJUGWJER-UHFFFAOYSA-N
• XLogP: 8.37
• TPSA: 160.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 14
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1018.80
LogP ≤ 5	8.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxy-3-(1,3-thiazolidin-3-yl)propan-2-ol;N-(4-bromo-2-fluorophenyl)-6-methoxy-7-(oxiran-2-ylmethoxy)quinazolin-4-amine;1,3-thiazolidine?

The IUPAC name of 1-[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxy-3-(1,3-thiazolidin-3-yl)propan-2-ol;N-(4-bromo-2-fluorophenyl)-6-methoxy-7-(oxiran-2-ylmethoxy)quinazolin-4-amine;1,3-thiazolidine (CID 157215871) is 1-[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxy-3-(1,3-thiazolidin-3-yl)propan-2-ol;N-(4-bromo-2-fluorophenyl)-6-methoxy-7-(oxiran-2-ylmethoxy)quinazolin-4-amine;1,3-thiazolidine.

What is the SMILES notation for 1-[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxy-3-(1,3-thiazolidin-3-yl)propan-2-ol;N-(4-bromo-2-fluorophenyl)-6-methoxy-7-(oxiran-2-ylmethoxy)quinazolin-4-amine;1,3-thiazolidine?

The canonical SMILES for 1-[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxy-3-(1,3-thiazolidin-3-yl)propan-2-ol;N-(4-bromo-2-fluorophenyl)-6-methoxy-7-(oxiran-2-ylmethoxy)quinazolin-4-amine;1,3-thiazolidine is C1CSCN1.COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCC(O)CN1CCSC1.COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCC1CO1.

What is the InChIKey of 1-[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxy-3-(1,3-thiazolidin-3-yl)propan-2-ol;N-(4-bromo-2-fluorophenyl)-6-methoxy-7-(oxiran-2-ylmethoxy)quinazolin-4-amine;1,3-thiazolidine?

The InChIKey is ASKHZLYJUGWJER-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrFN4O3S.C18H15BrFN3O3.C3H7NS/c1-29-19-7-15-18(8-20(19)30-10-14(28)9-27-4-5-31-12-27)24-11-25-21(15)26-17-3-2-13(22)6-16(17)23;1-24-16-5-12-15(6-17(16)26-8-11-7-25-11)21-9-22-18(12)23-14-3-2-10(19)4-13(14)20;1-2-5-3-4-1/h2-3,6-8,11,14,28H,4-5,9-10,12H2,1H3,(H,24,25,26);2-6,9,11H,7-8H2,1H3,(H,21,22,23);4H,1-3H2.

What are the key properties of 1-[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxy-3-(1,3-thiazolidin-3-yl)propan-2-ol;N-(4-bromo-2-fluorophenyl)-6-methoxy-7-(oxiran-2-ylmethoxy)quinazolin-4-amine;1,3-thiazolidine?

1-[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxy-3-(1,3-thiazolidin-3-yl)propan-2-ol;N-(4-bromo-2-fluorophenyl)-6-methoxy-7-(oxiran-2-ylmethoxy)quinazolin-4-amine;1,3-thiazolidine has a molecular weight of 1018.80 g/mol, XLogP of 8.37, 14 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxy-3-(1,3-thiazolidin-3-yl)propan-2-ol;N-(4-bromo-2-fluorophenyl)-6-methoxy-7-(oxiran-2-ylmethoxy)quinazolin-4-amine;1,3-thiazolidine is sourced from PubChem (CID 157215871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).