1-[4-[[4-(5-bromo-2-methoxyanilino)-7-(difluoromethoxy)quinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one

C24H24BrF2N5O3 — CID 166086283

About 1-[4-[[4-(5-bromo-2-methoxyanilino)-7-(difluoromethoxy)quinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one

1-[4-[[4-(5-bromo-2-methoxyanilino)-7-(difluoromethoxy)quinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one (PubChem CID 166086283) has the molecular formula C24H24BrF2N5O3 and a molecular weight of 548.39 g/mol. Its IUPAC name is 1-[4-[[4-(5-bromo-2-methoxyanilino)-7-(difluoromethoxy)quinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[[4-(5-bromo-2-methoxyanilino)-7-(difluoromethoxy)quinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one
• PubChem CID: 166086283
• Molecular Formula: C24H24BrF2N5O3
• Molecular Weight: 548.39 g/mol
• Exact Mass: 547.10
• IUPAC Name: 1-[4-[[4-(5-bromo-2-methoxyanilino)-7-(difluoromethoxy)quinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC(Nc2cc3c(Nc4cc(Br)ccc4OC)ncnc3cc2OC(F)F)CC1
• InChI: InChI=1S/C24H24BrF2N5O3/c1-3-22(33)32-8-6-15(7-9-32)30-19-11-16-17(12-21(19)35-24(26)27)28-13-29-23(16)31-18-10-14(25)4-5-20(18)34-2/h3-5,10-13,15,24,30H,1,6-9H2,2H3,(H,28,29,31)
• InChIKey: WDDCPQYIZNTYNL-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 88.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.39
LogP ≤ 5	5.33
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 1-[4-[[4-(5-bromo-2-methoxyanilino)-7-(difluoromethoxy)quinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[[4-(5-bromo-2-methoxyanilino)-7-(difluoromethoxy)quinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one (CID 166086283) is 1-[4-[[4-(5-bromo-2-methoxyanilino)-7-(difluoromethoxy)quinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[4-[[4-(5-bromo-2-methoxyanilino)-7-(difluoromethoxy)quinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[4-[[4-(5-bromo-2-methoxyanilino)-7-(difluoromethoxy)quinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(Nc2cc3c(Nc4cc(Br)ccc4OC)ncnc3cc2OC(F)F)CC1.

What is the InChIKey of 1-[4-[[4-(5-bromo-2-methoxyanilino)-7-(difluoromethoxy)quinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one?

The InChIKey is WDDCPQYIZNTYNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24BrF2N5O3/c1-3-22(33)32-8-6-15(7-9-32)30-19-11-16-17(12-21(19)35-24(26)27)28-13-29-23(16)31-18-10-14(25)4-5-20(18)34-2/h3-5,10-13,15,24,30H,1,6-9H2,2H3,(H,28,29,31).

What are the key properties of 1-[4-[[4-(5-bromo-2-methoxyanilino)-7-(difluoromethoxy)quinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one?

1-[4-[[4-(5-bromo-2-methoxyanilino)-7-(difluoromethoxy)quinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 548.39 g/mol, XLogP of 5.33, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[4-(5-bromo-2-methoxyanilino)-7-(difluoromethoxy)quinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 166086283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).