N-[7-[2-[acetyl(piperidin-2-yl)amino]ethoxy]-4-(4-bromo-2-fluoroanilino)quinazolin-6-yl]prop-2-enamide

C26H28BrFN6O3 — CID 69101310

About N-[7-[2-[acetyl(piperidin-2-yl)amino]ethoxy]-4-(4-bromo-2-fluoroanilino)quinazolin-6-yl]prop-2-enamide

N-[7-[2-[acetyl(piperidin-2-yl)amino]ethoxy]-4-(4-bromo-2-fluoroanilino)quinazolin-6-yl]prop-2-enamide (PubChem CID 69101310) has the molecular formula C26H28BrFN6O3 and a molecular weight of 571.45 g/mol. Its IUPAC name is N-[7-[2-[acetyl(piperidin-2-yl)amino]ethoxy]-4-(4-bromo-2-fluoroanilino)quinazolin-6-yl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[7-[2-[acetyl(piperidin-2-yl)amino]ethoxy]-4-(4-bromo-2-fluoroanilino)quinazolin-6-yl]prop-2-enamide
• PubChem CID: 69101310
• Molecular Formula: C26H28BrFN6O3
• Molecular Weight: 571.45 g/mol
• Exact Mass: 570.14
• IUPAC Name: N-[7-[2-[acetyl(piperidin-2-yl)amino]ethoxy]-4-(4-bromo-2-fluoroanilino)quinazolin-6-yl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCCN(C(C)=O)C1CCCCN1
• InChI: InChI=1S/C26H28BrFN6O3/c1-3-25(36)32-22-13-18-21(30-15-31-26(18)33-20-8-7-17(27)12-19(20)28)14-23(22)37-11-10-34(16(2)35)24-6-4-5-9-29-24/h3,7-8,12-15,24,29H,1,4-6,9-11H2,2H3,(H,32,36)(H,30,31,33)
• InChIKey: JTDAXSVJEPWSPR-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 108.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.45
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	3
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-[7-[2-[acetyl(piperidin-2-yl)amino]ethoxy]-4-(4-bromo-2-fluoroanilino)quinazolin-6-yl]prop-2-enamide?

The IUPAC name of N-[7-[2-[acetyl(piperidin-2-yl)amino]ethoxy]-4-(4-bromo-2-fluoroanilino)quinazolin-6-yl]prop-2-enamide (CID 69101310) is N-[7-[2-[acetyl(piperidin-2-yl)amino]ethoxy]-4-(4-bromo-2-fluoroanilino)quinazolin-6-yl]prop-2-enamide.

What is the SMILES notation for N-[7-[2-[acetyl(piperidin-2-yl)amino]ethoxy]-4-(4-bromo-2-fluoroanilino)quinazolin-6-yl]prop-2-enamide?

The canonical SMILES for N-[7-[2-[acetyl(piperidin-2-yl)amino]ethoxy]-4-(4-bromo-2-fluoroanilino)quinazolin-6-yl]prop-2-enamide is C=CC(=O)Nc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCCN(C(C)=O)C1CCCCN1.

What is the InChIKey of N-[7-[2-[acetyl(piperidin-2-yl)amino]ethoxy]-4-(4-bromo-2-fluoroanilino)quinazolin-6-yl]prop-2-enamide?

The InChIKey is JTDAXSVJEPWSPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28BrFN6O3/c1-3-25(36)32-22-13-18-21(30-15-31-26(18)33-20-8-7-17(27)12-19(20)28)14-23(22)37-11-10-34(16(2)35)24-6-4-5-9-29-24/h3,7-8,12-15,24,29H,1,4-6,9-11H2,2H3,(H,32,36)(H,30,31,33).

What are the key properties of N-[7-[2-[acetyl(piperidin-2-yl)amino]ethoxy]-4-(4-bromo-2-fluoroanilino)quinazolin-6-yl]prop-2-enamide?

N-[7-[2-[acetyl(piperidin-2-yl)amino]ethoxy]-4-(4-bromo-2-fluoroanilino)quinazolin-6-yl]prop-2-enamide has a molecular weight of 571.45 g/mol, XLogP of 4.73, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[7-[2-[acetyl(piperidin-2-yl)amino]ethoxy]-4-(4-bromo-2-fluoroanilino)quinazolin-6-yl]prop-2-enamide is sourced from PubChem (CID 69101310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).