[3-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-3-oxopropyl] 2-methylpropane-1-sulfonate

C27H31Cl2FN4O6S — CID 72546622

About [3-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-3-oxopropyl] 2-methylpropane-1-sulfonate

[3-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-3-oxopropyl] 2-methylpropane-1-sulfonate (PubChem CID 72546622) has the molecular formula C27H31Cl2FN4O6S and a molecular weight of 629.54 g/mol. Its IUPAC name is [3-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-3-oxopropyl] 2-methylpropane-1-sulfonate.

Molecular Properties

• Compound Name: [3-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-3-oxopropyl] 2-methylpropane-1-sulfonate
• PubChem CID: 72546622
• Molecular Formula: C27H31Cl2FN4O6S
• Molecular Weight: 629.54 g/mol
• Exact Mass: 628.13
• IUPAC Name: [3-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-3-oxopropyl] 2-methylpropane-1-sulfonate
• SMILES: COc1cc2ncnc(Nc3ccc(Cl)c(Cl)c3F)c2cc1OC1CCN(C(=O)CCOS(=O)(=O)CC(C)C)CC1
• InChI: InChI=1S/C27H31Cl2FN4O6S/c1-16(2)14-41(36,37)39-11-8-24(35)34-9-6-17(7-10-34)40-23-12-18-21(13-22(23)38-3)31-15-32-27(18)33-20-5-4-19(28)25(29)26(20)30/h4-5,12-13,15-17H,6-11,14H2,1-3H3,(H,31,32,33)
• InChIKey: ZIWIGWXEQRDBMM-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 119.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.54
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-3-oxopropyl] 2-methylpropane-1-sulfonate?

The IUPAC name of [3-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-3-oxopropyl] 2-methylpropane-1-sulfonate (CID 72546622) is [3-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-3-oxopropyl] 2-methylpropane-1-sulfonate.

What is the SMILES notation for [3-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-3-oxopropyl] 2-methylpropane-1-sulfonate?

The canonical SMILES for [3-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-3-oxopropyl] 2-methylpropane-1-sulfonate is COc1cc2ncnc(Nc3ccc(Cl)c(Cl)c3F)c2cc1OC1CCN(C(=O)CCOS(=O)(=O)CC(C)C)CC1.

What is the InChIKey of [3-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-3-oxopropyl] 2-methylpropane-1-sulfonate?

The InChIKey is ZIWIGWXEQRDBMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31Cl2FN4O6S/c1-16(2)14-41(36,37)39-11-8-24(35)34-9-6-17(7-10-34)40-23-12-18-21(13-22(23)38-3)31-15-32-27(18)33-20-5-4-19(28)25(29)26(20)30/h4-5,12-13,15-17H,6-11,14H2,1-3H3,(H,31,32,33).

What are the key properties of [3-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-3-oxopropyl] 2-methylpropane-1-sulfonate?

[3-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-3-oxopropyl] 2-methylpropane-1-sulfonate has a molecular weight of 629.54 g/mol, XLogP of 5.59, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[4-[4-(3,4-dichloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-3-oxopropyl] 2-methylpropane-1-sulfonate is sourced from PubChem (CID 72546622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).