N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-(4-ethoxy-4-methoxypiperidin-1-yl)but-2-enamide

C27H31ClFN5O4 — CID 123295942

About N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-(4-ethoxy-4-methoxypiperidin-1-yl)but-2-enamide

N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-(4-ethoxy-4-methoxypiperidin-1-yl)but-2-enamide (PubChem CID 123295942) has the molecular formula C27H31ClFN5O4 and a molecular weight of 544.03 g/mol. Its IUPAC name is N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-(4-ethoxy-4-methoxypiperidin-1-yl)but-2-enamide.

Molecular Properties

• Compound Name: N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-(4-ethoxy-4-methoxypiperidin-1-yl)but-2-enamide
• PubChem CID: 123295942
• Molecular Formula: C27H31ClFN5O4
• Molecular Weight: 544.03 g/mol
• Exact Mass: 543.20
• IUPAC Name: N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-(4-ethoxy-4-methoxypiperidin-1-yl)but-2-enamide
• SMILES: CCOC1(OC)CCN(CC=CC(=O)Nc2cc3c(Nc4ccc(F)c(Cl)c4)ncnc3cc2OC)CC1
• InChI: InChI=1S/C27H31ClFN5O4/c1-4-38-27(37-3)9-12-34(13-10-27)11-5-6-25(35)33-23-15-19-22(16-24(23)36-2)30-17-31-26(19)32-18-7-8-21(29)20(28)14-18/h5-8,14-17H,4,9-13H2,1-3H3,(H,33,35)(H,30,31,32)
• InChIKey: LZIMUWHBCAGRCN-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 97.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.03
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-(4-ethoxy-4-methoxypiperidin-1-yl)but-2-enamide?

The IUPAC name of N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-(4-ethoxy-4-methoxypiperidin-1-yl)but-2-enamide (CID 123295942) is N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-(4-ethoxy-4-methoxypiperidin-1-yl)but-2-enamide.

What is the SMILES notation for N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-(4-ethoxy-4-methoxypiperidin-1-yl)but-2-enamide?

The canonical SMILES for N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-(4-ethoxy-4-methoxypiperidin-1-yl)but-2-enamide is CCOC1(OC)CCN(CC=CC(=O)Nc2cc3c(Nc4ccc(F)c(Cl)c4)ncnc3cc2OC)CC1.

What is the InChIKey of N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-(4-ethoxy-4-methoxypiperidin-1-yl)but-2-enamide?

The InChIKey is LZIMUWHBCAGRCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClFN5O4/c1-4-38-27(37-3)9-12-34(13-10-27)11-5-6-25(35)33-23-15-19-22(16-24(23)36-2)30-17-31-26(19)32-18-7-8-21(29)20(28)14-18/h5-8,14-17H,4,9-13H2,1-3H3,(H,33,35)(H,30,31,32).

What are the key properties of N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-(4-ethoxy-4-methoxypiperidin-1-yl)but-2-enamide?

N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-(4-ethoxy-4-methoxypiperidin-1-yl)but-2-enamide has a molecular weight of 544.03 g/mol, XLogP of 5.14, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(3-chloro-4-fluoroanilino)-7-methoxyquinazolin-6-yl]-4-(4-ethoxy-4-methoxypiperidin-1-yl)but-2-enamide is sourced from PubChem (CID 123295942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).