N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-6-piperidin-1-ylhex-2-enamide

C27H31ClFN5O2 — CID 73027065

About N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-6-piperidin-1-ylhex-2-enamide

N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-6-piperidin-1-ylhex-2-enamide (PubChem CID 73027065) has the molecular formula C27H31ClFN5O2 and a molecular weight of 512.03 g/mol. Its IUPAC name is N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-6-piperidin-1-ylhex-2-enamide.

Molecular Properties

• Compound Name: N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-6-piperidin-1-ylhex-2-enamide
• PubChem CID: 73027065
• Molecular Formula: C27H31ClFN5O2
• Molecular Weight: 512.03 g/mol
• Exact Mass: 511.22
• IUPAC Name: N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-6-piperidin-1-ylhex-2-enamide
• SMILES: CCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)C=CCCCN1CCCCC1
• InChI: InChI=1S/C27H31ClFN5O2/c1-2-36-25-17-23-20(27(31-18-30-23)32-19-10-11-22(29)21(28)15-19)16-24(25)33-26(35)9-5-3-6-12-34-13-7-4-8-14-34/h5,9-11,15-18H,2-4,6-8,12-14H2,1H3,(H,33,35)(H,30,31,32)
• InChIKey: XDFBJFMPOHXMNP-UHFFFAOYSA-N
• XLogP: 6.33
• TPSA: 79.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.03
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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-ethoxyquinazolin-6-yl]-6-piperidin-1-ylhex-2-enamide?

The IUPAC name of N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-6-piperidin-1-ylhex-2-enamide (CID 73027065) is N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-6-piperidin-1-ylhex-2-enamide.

What is the SMILES notation for N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-6-piperidin-1-ylhex-2-enamide?

The canonical SMILES for N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-6-piperidin-1-ylhex-2-enamide is CCOc1cc2ncnc(Nc3ccc(F)c(Cl)c3)c2cc1NC(=O)C=CCCCN1CCCCC1.

What is the InChIKey of N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-6-piperidin-1-ylhex-2-enamide?

The InChIKey is XDFBJFMPOHXMNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClFN5O2/c1-2-36-25-17-23-20(27(31-18-30-23)32-19-10-11-22(29)21(28)15-19)16-24(25)33-26(35)9-5-3-6-12-34-13-7-4-8-14-34/h5,9-11,15-18H,2-4,6-8,12-14H2,1H3,(H,33,35)(H,30,31,32).

What are the key properties of N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-6-piperidin-1-ylhex-2-enamide?

N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-6-piperidin-1-ylhex-2-enamide has a molecular weight of 512.03 g/mol, XLogP of 6.33, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(3-chloro-4-fluoroanilino)-7-ethoxyquinazolin-6-yl]-6-piperidin-1-ylhex-2-enamide is sourced from PubChem (CID 73027065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).