2-[[4-[1-[7-[[4-[3-(4-ethoxy-3-fluoro-5-formylthiophen-2-yl)anilino]-2,2-dimethylpiperidin-1-yl]methyl]quinazolin-2-yl]piperidin-4-yl]-8-methylnaphthalen-1-yl]-formylamino]-N-fluoro-N-methylhex-5-enamide

C53H59F2N7O4S — CID 176987816

About 2-[[4-[1-[7-[[4-[3-(4-ethoxy-3-fluoro-5-formylthiophen-2-yl)anilino]-2,2-dimethylpiperidin-1-yl]methyl]quinazolin-2-yl]piperidin-4-yl]-8-methylnaphthalen-1-yl]-formylamino]-N-fluoro-N-methylhex-5-enamide

2-[[4-[1-[7-[[4-[3-(4-ethoxy-3-fluoro-5-formylthiophen-2-yl)anilino]-2,2-dimethylpiperidin-1-yl]methyl]quinazolin-2-yl]piperidin-4-yl]-8-methylnaphthalen-1-yl]-formylamino]-N-fluoro-N-methylhex-5-enamide (PubChem CID 176987816) has the molecular formula C53H59F2N7O4S and a molecular weight of 928.16 g/mol. Its IUPAC name is 2-[[4-[1-[7-[[4-[3-(4-ethoxy-3-fluoro-5-formylthiophen-2-yl)anilino]-2,2-dimethylpiperidin-1-yl]methyl]quinazolin-2-yl]piperidin-4-yl]-8-methylnaphthalen-1-yl]-formylamino]-N-fluoro-N-methylhex-5-enamide.

Molecular Properties

• Compound Name: 2-[[4-[1-[7-[[4-[3-(4-ethoxy-3-fluoro-5-formylthiophen-2-yl)anilino]-2,2-dimethylpiperidin-1-yl]methyl]quinazolin-2-yl]piperidin-4-yl]-8-methylnaphthalen-1-yl]-formylamino]-N-fluoro-N-methylhex-5-enamide
• PubChem CID: 176987816
• Molecular Formula: C53H59F2N7O4S
• Molecular Weight: 928.16 g/mol
• Exact Mass: 927.43
• IUPAC Name: 2-[[4-[1-[7-[[4-[3-(4-ethoxy-3-fluoro-5-formylthiophen-2-yl)anilino]-2,2-dimethylpiperidin-1-yl]methyl]quinazolin-2-yl]piperidin-4-yl]-8-methylnaphthalen-1-yl]-formylamino]-N-fluoro-N-methylhex-5-enamide
• SMILES: C=CCCC(C(=O)N(C)F)N(C=O)c1ccc(C2CCN(c3ncc4ccc(CN5CCC(Nc6cccc(-c7sc(C=O)c(OCC)c7F)c6)CC5(C)C)cc4n3)CC2)c2cccc(C)c12
• InChI: InChI=1S/C53H59F2N7O4S/c1-7-9-16-45(51(65)59(6)55)62(33-64)44-20-19-41(42-15-10-12-34(3)47(42)44)36-21-24-60(25-22-36)52-56-30-38-18-17-35(27-43(38)58-52)31-61-26-23-40(29-53(61,4)5)57-39-14-11-13-37(28-39)50-48(54)49(66-8-2)46(32-63)67-50/h7,10-15,17-20,27-28,30,32-33,36,40,45,57H,1,8-9,16,21-26,29,31H2,2-6H3
• InChIKey: AWKYRZVAVQGDOV-UHFFFAOYSA-N
• XLogP: 11.05
• TPSA: 111.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	928.16
LogP ≤ 5	11.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[1-[7-[[4-[3-(4-ethoxy-3-fluoro-5-formylthiophen-2-yl)anilino]-2,2-dimethylpiperidin-1-yl]methyl]quinazolin-2-yl]piperidin-4-yl]-8-methylnaphthalen-1-yl]-formylamino]-N-fluoro-N-methylhex-5-enamide?

The IUPAC name of 2-[[4-[1-[7-[[4-[3-(4-ethoxy-3-fluoro-5-formylthiophen-2-yl)anilino]-2,2-dimethylpiperidin-1-yl]methyl]quinazolin-2-yl]piperidin-4-yl]-8-methylnaphthalen-1-yl]-formylamino]-N-fluoro-N-methylhex-5-enamide (CID 176987816) is 2-[[4-[1-[7-[[4-[3-(4-ethoxy-3-fluoro-5-formylthiophen-2-yl)anilino]-2,2-dimethylpiperidin-1-yl]methyl]quinazolin-2-yl]piperidin-4-yl]-8-methylnaphthalen-1-yl]-formylamino]-N-fluoro-N-methylhex-5-enamide.

What is the SMILES notation for 2-[[4-[1-[7-[[4-[3-(4-ethoxy-3-fluoro-5-formylthiophen-2-yl)anilino]-2,2-dimethylpiperidin-1-yl]methyl]quinazolin-2-yl]piperidin-4-yl]-8-methylnaphthalen-1-yl]-formylamino]-N-fluoro-N-methylhex-5-enamide?

The canonical SMILES for 2-[[4-[1-[7-[[4-[3-(4-ethoxy-3-fluoro-5-formylthiophen-2-yl)anilino]-2,2-dimethylpiperidin-1-yl]methyl]quinazolin-2-yl]piperidin-4-yl]-8-methylnaphthalen-1-yl]-formylamino]-N-fluoro-N-methylhex-5-enamide is C=CCCC(C(=O)N(C)F)N(C=O)c1ccc(C2CCN(c3ncc4ccc(CN5CCC(Nc6cccc(-c7sc(C=O)c(OCC)c7F)c6)CC5(C)C)cc4n3)CC2)c2cccc(C)c12.

What is the InChIKey of 2-[[4-[1-[7-[[4-[3-(4-ethoxy-3-fluoro-5-formylthiophen-2-yl)anilino]-2,2-dimethylpiperidin-1-yl]methyl]quinazolin-2-yl]piperidin-4-yl]-8-methylnaphthalen-1-yl]-formylamino]-N-fluoro-N-methylhex-5-enamide?

The InChIKey is AWKYRZVAVQGDOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H59F2N7O4S/c1-7-9-16-45(51(65)59(6)55)62(33-64)44-20-19-41(42-15-10-12-34(3)47(42)44)36-21-24-60(25-22-36)52-56-30-38-18-17-35(27-43(38)58-52)31-61-26-23-40(29-53(61,4)5)57-39-14-11-13-37(28-39)50-48(54)49(66-8-2)46(32-63)67-50/h7,10-15,17-20,27-28,30,32-33,36,40,45,57H,1,8-9,16,21-26,29,31H2,2-6H3.

What are the key properties of 2-[[4-[1-[7-[[4-[3-(4-ethoxy-3-fluoro-5-formylthiophen-2-yl)anilino]-2,2-dimethylpiperidin-1-yl]methyl]quinazolin-2-yl]piperidin-4-yl]-8-methylnaphthalen-1-yl]-formylamino]-N-fluoro-N-methylhex-5-enamide?

2-[[4-[1-[7-[[4-[3-(4-ethoxy-3-fluoro-5-formylthiophen-2-yl)anilino]-2,2-dimethylpiperidin-1-yl]methyl]quinazolin-2-yl]piperidin-4-yl]-8-methylnaphthalen-1-yl]-formylamino]-N-fluoro-N-methylhex-5-enamide has a molecular weight of 928.16 g/mol, XLogP of 11.05, 17 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[1-[7-[[4-[3-(4-ethoxy-3-fluoro-5-formylthiophen-2-yl)anilino]-2,2-dimethylpiperidin-1-yl]methyl]quinazolin-2-yl]piperidin-4-yl]-8-methylnaphthalen-1-yl]-formylamino]-N-fluoro-N-methylhex-5-enamide is sourced from PubChem (CID 176987816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).