[1-[4-(3-chloro-4-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxypiperidin-1-ium-1-yl]-morpholin-4-ylmethanone

C27H32ClFN5O5+ — CID 90956292

About [1-[4-(3-chloro-4-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxypiperidin-1-ium-1-yl]-morpholin-4-ylmethanone

[1-[4-(3-chloro-4-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxypiperidin-1-ium-1-yl]-morpholin-4-ylmethanone (PubChem CID 90956292) has the molecular formula C27H32ClFN5O5+ and a molecular weight of 561.03 g/mol. Its IUPAC name is [1-[4-(3-chloro-4-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxypiperidin-1-ium-1-yl]-morpholin-4-ylmethanone.

Molecular Properties

• Compound Name: [1-[4-(3-chloro-4-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxypiperidin-1-ium-1-yl]-morpholin-4-ylmethanone
• PubChem CID: 90956292
• Molecular Formula: C27H32ClFN5O5+
• Molecular Weight: 561.03 g/mol
• Exact Mass: 560.21
• IUPAC Name: [1-[4-(3-chloro-4-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxypiperidin-1-ium-1-yl]-morpholin-4-ylmethanone
• SMILES: COCCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1O[N+]1(C(=O)N2CCOCC2)CCCCC1
• InChI: InChI=1S/C27H32ClFN5O5/c1-36-13-14-38-24-17-23-20(26(31-18-30-23)32-19-5-6-22(29)21(28)15-19)16-25(24)39-34(9-3-2-4-10-34)27(35)33-7-11-37-12-8-33/h5-6,15-18H,2-4,7-14H2,1H3,(H,30,31,32)/q+1
• InChIKey: SCLJDCDRODYLRI-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 95.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.03
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1-[4-(3-chloro-4-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxypiperidin-1-ium-1-yl]-morpholin-4-ylmethanone?

The IUPAC name of [1-[4-(3-chloro-4-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxypiperidin-1-ium-1-yl]-morpholin-4-ylmethanone (CID 90956292) is [1-[4-(3-chloro-4-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxypiperidin-1-ium-1-yl]-morpholin-4-ylmethanone.

What is the SMILES notation for [1-[4-(3-chloro-4-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxypiperidin-1-ium-1-yl]-morpholin-4-ylmethanone?

The canonical SMILES for [1-[4-(3-chloro-4-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxypiperidin-1-ium-1-yl]-morpholin-4-ylmethanone is COCCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1O[N+]1(C(=O)N2CCOCC2)CCCCC1.

What is the InChIKey of [1-[4-(3-chloro-4-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxypiperidin-1-ium-1-yl]-morpholin-4-ylmethanone?

The InChIKey is SCLJDCDRODYLRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClFN5O5/c1-36-13-14-38-24-17-23-20(26(31-18-30-23)32-19-5-6-22(29)21(28)15-19)16-25(24)39-34(9-3-2-4-10-34)27(35)33-7-11-37-12-8-33/h5-6,15-18H,2-4,7-14H2,1H3,(H,30,31,32)/q+1.

What are the key properties of [1-[4-(3-chloro-4-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxypiperidin-1-ium-1-yl]-morpholin-4-ylmethanone?

[1-[4-(3-chloro-4-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxypiperidin-1-ium-1-yl]-morpholin-4-ylmethanone has a molecular weight of 561.03 g/mol, XLogP of 4.94, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[4-(3-chloro-4-fluoroanilino)-7-(2-methoxyethoxy)quinazolin-6-yl]oxypiperidin-1-ium-1-yl]-morpholin-4-ylmethanone is sourced from PubChem (CID 90956292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).