N-[4-(4-bromo-2-fluoroanilino)-7-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]quinazolin-6-yl]prop-2-enamide

C22H18BrF4N5O3 — CID 16678755

About N-[4-(4-bromo-2-fluoroanilino)-7-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]quinazolin-6-yl]prop-2-enamide

N-[4-(4-bromo-2-fluoroanilino)-7-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]quinazolin-6-yl]prop-2-enamide (PubChem CID 16678755) has the molecular formula C22H18BrF4N5O3 and a molecular weight of 556.31 g/mol. Its IUPAC name is N-[4-(4-bromo-2-fluoroanilino)-7-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]quinazolin-6-yl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[4-(4-bromo-2-fluoroanilino)-7-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]quinazolin-6-yl]prop-2-enamide
• PubChem CID: 16678755
• Molecular Formula: C22H18BrF4N5O3
• Molecular Weight: 556.31 g/mol
• Exact Mass: 555.05
• IUPAC Name: N-[4-(4-bromo-2-fluoroanilino)-7-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]quinazolin-6-yl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCCCNC(=O)C(F)(F)F
• InChI: InChI=1S/C22H18BrF4N5O3/c1-2-19(33)31-17-9-13-16(10-18(17)35-7-3-6-28-21(34)22(25,26)27)29-11-30-20(13)32-15-5-4-12(23)8-14(15)24/h2,4-5,8-11H,1,3,6-7H2,(H,28,34)(H,31,33)(H,29,30,32)
• InChIKey: RVHJFVOVALAVIJ-UHFFFAOYSA-N
• XLogP: 4.85
• TPSA: 105.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.31
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	3
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-(4-bromo-2-fluoroanilino)-7-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]quinazolin-6-yl]prop-2-enamide?

The IUPAC name of N-[4-(4-bromo-2-fluoroanilino)-7-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]quinazolin-6-yl]prop-2-enamide (CID 16678755) is N-[4-(4-bromo-2-fluoroanilino)-7-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]quinazolin-6-yl]prop-2-enamide.

What is the SMILES notation for N-[4-(4-bromo-2-fluoroanilino)-7-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]quinazolin-6-yl]prop-2-enamide?

The canonical SMILES for N-[4-(4-bromo-2-fluoroanilino)-7-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]quinazolin-6-yl]prop-2-enamide is C=CC(=O)Nc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCCCNC(=O)C(F)(F)F.

What is the InChIKey of N-[4-(4-bromo-2-fluoroanilino)-7-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]quinazolin-6-yl]prop-2-enamide?

The InChIKey is RVHJFVOVALAVIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18BrF4N5O3/c1-2-19(33)31-17-9-13-16(10-18(17)35-7-3-6-28-21(34)22(25,26)27)29-11-30-20(13)32-15-5-4-12(23)8-14(15)24/h2,4-5,8-11H,1,3,6-7H2,(H,28,34)(H,31,33)(H,29,30,32).

What are the key properties of N-[4-(4-bromo-2-fluoroanilino)-7-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]quinazolin-6-yl]prop-2-enamide?

N-[4-(4-bromo-2-fluoroanilino)-7-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]quinazolin-6-yl]prop-2-enamide has a molecular weight of 556.31 g/mol, XLogP of 4.85, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(4-bromo-2-fluoroanilino)-7-[3-[(2,2,2-trifluoroacetyl)amino]propoxy]quinazolin-6-yl]prop-2-enamide is sourced from PubChem (CID 16678755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).