N-[3-[4-methoxy-3-[[7-methoxy-6-(1-prop-2-enoylazetidin-3-yl)oxyquinazolin-4-yl]amino]phenyl]phenyl]cyclopropanecarboxamide

C32H31N5O5 — CID 166086276

About N-[3-[4-methoxy-3-[[7-methoxy-6-(1-prop-2-enoylazetidin-3-yl)oxyquinazolin-4-yl]amino]phenyl]phenyl]cyclopropanecarboxamide

N-[3-[4-methoxy-3-[[7-methoxy-6-(1-prop-2-enoylazetidin-3-yl)oxyquinazolin-4-yl]amino]phenyl]phenyl]cyclopropanecarboxamide (PubChem CID 166086276) has the molecular formula C32H31N5O5 and a molecular weight of 565.63 g/mol. Its IUPAC name is N-[3-[4-methoxy-3-[[7-methoxy-6-(1-prop-2-enoylazetidin-3-yl)oxyquinazolin-4-yl]amino]phenyl]phenyl]cyclopropanecarboxamide.

Molecular Properties

• Compound Name: N-[3-[4-methoxy-3-[[7-methoxy-6-(1-prop-2-enoylazetidin-3-yl)oxyquinazolin-4-yl]amino]phenyl]phenyl]cyclopropanecarboxamide
• PubChem CID: 166086276
• Molecular Formula: C32H31N5O5
• Molecular Weight: 565.63 g/mol
• Exact Mass: 565.23
• IUPAC Name: N-[3-[4-methoxy-3-[[7-methoxy-6-(1-prop-2-enoylazetidin-3-yl)oxyquinazolin-4-yl]amino]phenyl]phenyl]cyclopropanecarboxamide
• SMILES: C=CC(=O)N1CC(Oc2cc3c(Nc4cc(-c5cccc(NC(=O)C6CC6)c5)ccc4OC)ncnc3cc2OC)C1
• InChI: InChI=1S/C32H31N5O5/c1-4-30(38)37-16-23(17-37)42-29-14-24-25(15-28(29)41-3)33-18-34-31(24)36-26-13-21(10-11-27(26)40-2)20-6-5-7-22(12-20)35-32(39)19-8-9-19/h4-7,10-15,18-19,23H,1,8-9,16-17H2,2-3H3,(H,35,39)(H,33,34,36)
• InChIKey: HPGHIOBCFMOAMM-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 114.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.63
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-methoxy-3-[[7-methoxy-6-(1-prop-2-enoylazetidin-3-yl)oxyquinazolin-4-yl]amino]phenyl]phenyl]cyclopropanecarboxamide?

The IUPAC name of N-[3-[4-methoxy-3-[[7-methoxy-6-(1-prop-2-enoylazetidin-3-yl)oxyquinazolin-4-yl]amino]phenyl]phenyl]cyclopropanecarboxamide (CID 166086276) is N-[3-[4-methoxy-3-[[7-methoxy-6-(1-prop-2-enoylazetidin-3-yl)oxyquinazolin-4-yl]amino]phenyl]phenyl]cyclopropanecarboxamide.

What is the SMILES notation for N-[3-[4-methoxy-3-[[7-methoxy-6-(1-prop-2-enoylazetidin-3-yl)oxyquinazolin-4-yl]amino]phenyl]phenyl]cyclopropanecarboxamide?

The canonical SMILES for N-[3-[4-methoxy-3-[[7-methoxy-6-(1-prop-2-enoylazetidin-3-yl)oxyquinazolin-4-yl]amino]phenyl]phenyl]cyclopropanecarboxamide is C=CC(=O)N1CC(Oc2cc3c(Nc4cc(-c5cccc(NC(=O)C6CC6)c5)ccc4OC)ncnc3cc2OC)C1.

What is the InChIKey of N-[3-[4-methoxy-3-[[7-methoxy-6-(1-prop-2-enoylazetidin-3-yl)oxyquinazolin-4-yl]amino]phenyl]phenyl]cyclopropanecarboxamide?

The InChIKey is HPGHIOBCFMOAMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N5O5/c1-4-30(38)37-16-23(17-37)42-29-14-24-25(15-28(29)41-3)33-18-34-31(24)36-26-13-21(10-11-27(26)40-2)20-6-5-7-22(12-20)35-32(39)19-8-9-19/h4-7,10-15,18-19,23H,1,8-9,16-17H2,2-3H3,(H,35,39)(H,33,34,36).

What are the key properties of N-[3-[4-methoxy-3-[[7-methoxy-6-(1-prop-2-enoylazetidin-3-yl)oxyquinazolin-4-yl]amino]phenyl]phenyl]cyclopropanecarboxamide?

N-[3-[4-methoxy-3-[[7-methoxy-6-(1-prop-2-enoylazetidin-3-yl)oxyquinazolin-4-yl]amino]phenyl]phenyl]cyclopropanecarboxamide has a molecular weight of 565.63 g/mol, XLogP of 5.18, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[4-methoxy-3-[[7-methoxy-6-(1-prop-2-enoylazetidin-3-yl)oxyquinazolin-4-yl]amino]phenyl]phenyl]cyclopropanecarboxamide is sourced from PubChem (CID 166086276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).