N-[4-(3-chloro-4-fluoroanilino)-7-[2-(7-methyl-7-azaspiro[3.5]nonan-2-yl)ethoxy]quinazolin-6-yl]-4-(7-methyl-7-azabicyclo[2.2.1]heptan-2-yl)but-2-enamide

C36H44ClFN6O2 — CID 123719490

About N-[4-(3-chloro-4-fluoroanilino)-7-[2-(7-methyl-7-azaspiro[3.5]nonan-2-yl)ethoxy]quinazolin-6-yl]-4-(7-methyl-7-azabicyclo[2.2.1]heptan-2-yl)but-2-enamide

N-[4-(3-chloro-4-fluoroanilino)-7-[2-(7-methyl-7-azaspiro[3.5]nonan-2-yl)ethoxy]quinazolin-6-yl]-4-(7-methyl-7-azabicyclo[2.2.1]heptan-2-yl)but-2-enamide (PubChem CID 123719490) has the molecular formula C36H44ClFN6O2 and a molecular weight of 647.24 g/mol. Its IUPAC name is N-[4-(3-chloro-4-fluoroanilino)-7-[2-(7-methyl-7-azaspiro[3.5]nonan-2-yl)ethoxy]quinazolin-6-yl]-4-(7-methyl-7-azabicyclo[2.2.1]heptan-2-yl)but-2-enamide.

Molecular Properties

• Compound Name: N-[4-(3-chloro-4-fluoroanilino)-7-[2-(7-methyl-7-azaspiro[3.5]nonan-2-yl)ethoxy]quinazolin-6-yl]-4-(7-methyl-7-azabicyclo[2.2.1]heptan-2-yl)but-2-enamide
• PubChem CID: 123719490
• Molecular Formula: C36H44ClFN6O2
• Molecular Weight: 647.24 g/mol
• Exact Mass: 646.32
• IUPAC Name: N-[4-(3-chloro-4-fluoroanilino)-7-[2-(7-methyl-7-azaspiro[3.5]nonan-2-yl)ethoxy]quinazolin-6-yl]-4-(7-methyl-7-azabicyclo[2.2.1]heptan-2-yl)but-2-enamide
• SMILES: CN1CCC2(CC1)CC(CCOc1cc3ncnc(Nc4ccc(F)c(Cl)c4)c3cc1NC(=O)C=CCC1CC3CCC1N3C)C2
• InChI: InChI=1S/C36H44ClFN6O2/c1-43-13-11-36(12-14-43)20-23(21-36)10-15-46-33-19-30-27(35(40-22-39-30)41-25-6-8-29(38)28(37)17-25)18-31(33)42-34(45)5-3-4-24-16-26-7-9-32(24)44(26)2/h3,5-6,8,17-19,22-24,26,32H,4,7,9-16,20-21H2,1-2H3,(H,42,45)(H,39,40,41)
• InChIKey: IOOXNIUIDJVUCA-UHFFFAOYSA-N
• XLogP: 7.42
• TPSA: 82.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.24
LogP ≤ 5	7.42
H-Bond Donors ≤ 5	2
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 N-[4-(3-chloro-4-fluoroanilino)-7-[2-(7-methyl-7-azaspiro[3.5]nonan-2-yl)ethoxy]quinazolin-6-yl]-4-(7-methyl-7-azabicyclo[2.2.1]heptan-2-yl)but-2-enamide?

The IUPAC name of N-[4-(3-chloro-4-fluoroanilino)-7-[2-(7-methyl-7-azaspiro[3.5]nonan-2-yl)ethoxy]quinazolin-6-yl]-4-(7-methyl-7-azabicyclo[2.2.1]heptan-2-yl)but-2-enamide (CID 123719490) is N-[4-(3-chloro-4-fluoroanilino)-7-[2-(7-methyl-7-azaspiro[3.5]nonan-2-yl)ethoxy]quinazolin-6-yl]-4-(7-methyl-7-azabicyclo[2.2.1]heptan-2-yl)but-2-enamide.

What is the SMILES notation for N-[4-(3-chloro-4-fluoroanilino)-7-[2-(7-methyl-7-azaspiro[3.5]nonan-2-yl)ethoxy]quinazolin-6-yl]-4-(7-methyl-7-azabicyclo[2.2.1]heptan-2-yl)but-2-enamide?

The canonical SMILES for N-[4-(3-chloro-4-fluoroanilino)-7-[2-(7-methyl-7-azaspiro[3.5]nonan-2-yl)ethoxy]quinazolin-6-yl]-4-(7-methyl-7-azabicyclo[2.2.1]heptan-2-yl)but-2-enamide is CN1CCC2(CC1)CC(CCOc1cc3ncnc(Nc4ccc(F)c(Cl)c4)c3cc1NC(=O)C=CCC1CC3CCC1N3C)C2.

What is the InChIKey of N-[4-(3-chloro-4-fluoroanilino)-7-[2-(7-methyl-7-azaspiro[3.5]nonan-2-yl)ethoxy]quinazolin-6-yl]-4-(7-methyl-7-azabicyclo[2.2.1]heptan-2-yl)but-2-enamide?

The InChIKey is IOOXNIUIDJVUCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44ClFN6O2/c1-43-13-11-36(12-14-43)20-23(21-36)10-15-46-33-19-30-27(35(40-22-39-30)41-25-6-8-29(38)28(37)17-25)18-31(33)42-34(45)5-3-4-24-16-26-7-9-32(24)44(26)2/h3,5-6,8,17-19,22-24,26,32H,4,7,9-16,20-21H2,1-2H3,(H,42,45)(H,39,40,41).

What are the key properties of N-[4-(3-chloro-4-fluoroanilino)-7-[2-(7-methyl-7-azaspiro[3.5]nonan-2-yl)ethoxy]quinazolin-6-yl]-4-(7-methyl-7-azabicyclo[2.2.1]heptan-2-yl)but-2-enamide?

N-[4-(3-chloro-4-fluoroanilino)-7-[2-(7-methyl-7-azaspiro[3.5]nonan-2-yl)ethoxy]quinazolin-6-yl]-4-(7-methyl-7-azabicyclo[2.2.1]heptan-2-yl)but-2-enamide has a molecular weight of 647.24 g/mol, XLogP of 7.42, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(3-chloro-4-fluoroanilino)-7-[2-(7-methyl-7-azaspiro[3.5]nonan-2-yl)ethoxy]quinazolin-6-yl]-4-(7-methyl-7-azabicyclo[2.2.1]heptan-2-yl)but-2-enamide is sourced from PubChem (CID 123719490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).