(E)-1-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-4-(dimethylamino)but-2-en-1-one

C26H29ClFN5O3 — CID 59404884

About (E)-1-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-4-(dimethylamino)but-2-en-1-one

(E)-1-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-4-(dimethylamino)but-2-en-1-one (PubChem CID 59404884) has the molecular formula C26H29ClFN5O3 and a molecular weight of 514.00 g/mol. Its IUPAC name is (E)-1-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-4-(dimethylamino)but-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-4-(dimethylamino)but-2-en-1-one
• PubChem CID: 59404884
• Molecular Formula: C26H29ClFN5O3
• Molecular Weight: 514.00 g/mol
• Exact Mass: 513.19
• IUPAC Name: (E)-1-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-4-(dimethylamino)but-2-en-1-one
• SMILES: COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OC1CCN(C(=O)/C=C/CN(C)C)CC1
• InChI: InChI=1S/C26H29ClFN5O3/c1-32(2)11-5-8-24(34)33-12-9-17(10-13-33)36-23-14-18-21(15-22(23)35-3)29-16-30-26(18)31-20-7-4-6-19(27)25(20)28/h4-8,14-17H,9-13H2,1-3H3,(H,29,30,31)/b8-5+
• InChIKey: FRSFZXQMWIBECE-VMPITWQZSA-N
• XLogP: 4.66
• TPSA: 79.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.00
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-4-(dimethylamino)but-2-en-1-one?

The IUPAC name of (E)-1-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-4-(dimethylamino)but-2-en-1-one (CID 59404884) is (E)-1-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-4-(dimethylamino)but-2-en-1-one.

What is the SMILES notation for (E)-1-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-4-(dimethylamino)but-2-en-1-one?

The canonical SMILES for (E)-1-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-4-(dimethylamino)but-2-en-1-one is COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OC1CCN(C(=O)/C=C/CN(C)C)CC1.

What is the InChIKey of (E)-1-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-4-(dimethylamino)but-2-en-1-one?

The InChIKey is FRSFZXQMWIBECE-VMPITWQZSA-N. The full InChI is InChI=1S/C26H29ClFN5O3/c1-32(2)11-5-8-24(34)33-12-9-17(10-13-33)36-23-14-18-21(15-22(23)35-3)29-16-30-26(18)31-20-7-4-6-19(27)25(20)28/h4-8,14-17H,9-13H2,1-3H3,(H,29,30,31)/b8-5+.

What are the key properties of (E)-1-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-4-(dimethylamino)but-2-en-1-one?

(E)-1-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-4-(dimethylamino)but-2-en-1-one has a molecular weight of 514.00 g/mol, XLogP of 4.66, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]-4-(dimethylamino)but-2-en-1-one is sourced from PubChem (CID 59404884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).