1-[4-[[4-[5-(furan-2-yl)-2-methoxyanilino]-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one

C34H40N6O5 — CID 166086166

About 1-[4-[[4-[5-(furan-2-yl)-2-methoxyanilino]-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one

1-[4-[[4-[5-(furan-2-yl)-2-methoxyanilino]-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one (PubChem CID 166086166) has the molecular formula C34H40N6O5 and a molecular weight of 612.73 g/mol. Its IUPAC name is 1-[4-[[4-[5-(furan-2-yl)-2-methoxyanilino]-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[[4-[5-(furan-2-yl)-2-methoxyanilino]-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one
• PubChem CID: 166086166
• Molecular Formula: C34H40N6O5
• Molecular Weight: 612.73 g/mol
• Exact Mass: 612.31
• IUPAC Name: 1-[4-[[4-[5-(furan-2-yl)-2-methoxyanilino]-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC(Nc2cc3c(Nc4cc(-c5ccco5)ccc4OC)ncnc3cc2OCCCN2CCOCC2)CC1
• InChI: InChI=1S/C34H40N6O5/c1-3-33(41)40-12-9-25(10-13-40)37-29-21-26-27(22-32(29)45-17-5-11-39-14-18-43-19-15-39)35-23-36-34(26)38-28-20-24(7-8-31(28)42-2)30-6-4-16-44-30/h3-4,6-8,16,20-23,25,37H,1,5,9-15,17-19H2,2H3,(H,35,36,38)
• InChIKey: GFVVDLXDLBMSEZ-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 114.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.73
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

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 1-[4-[[4-[5-(furan-2-yl)-2-methoxyanilino]-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[[4-[5-(furan-2-yl)-2-methoxyanilino]-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one (CID 166086166) is 1-[4-[[4-[5-(furan-2-yl)-2-methoxyanilino]-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[4-[[4-[5-(furan-2-yl)-2-methoxyanilino]-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[4-[[4-[5-(furan-2-yl)-2-methoxyanilino]-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(Nc2cc3c(Nc4cc(-c5ccco5)ccc4OC)ncnc3cc2OCCCN2CCOCC2)CC1.

What is the InChIKey of 1-[4-[[4-[5-(furan-2-yl)-2-methoxyanilino]-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one?

The InChIKey is GFVVDLXDLBMSEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N6O5/c1-3-33(41)40-12-9-25(10-13-40)37-29-21-26-27(22-32(29)45-17-5-11-39-14-18-43-19-15-39)35-23-36-34(26)38-28-20-24(7-8-31(28)42-2)30-6-4-16-44-30/h3-4,6-8,16,20-23,25,37H,1,5,9-15,17-19H2,2H3,(H,35,36,38).

What are the key properties of 1-[4-[[4-[5-(furan-2-yl)-2-methoxyanilino]-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one?

1-[4-[[4-[5-(furan-2-yl)-2-methoxyanilino]-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 612.73 g/mol, XLogP of 5.33, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[4-[5-(furan-2-yl)-2-methoxyanilino]-7-(3-morpholin-4-ylpropoxy)quinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 166086166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).