1-[4-[7-methoxy-4-[2-methoxy-5-(1,2-oxazol-4-yl)anilino]quinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one

C27H27N5O5 — CID 166086228

About 1-[4-[7-methoxy-4-[2-methoxy-5-(1,2-oxazol-4-yl)anilino]quinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one

1-[4-[7-methoxy-4-[2-methoxy-5-(1,2-oxazol-4-yl)anilino]quinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one (PubChem CID 166086228) has the molecular formula C27H27N5O5 and a molecular weight of 501.54 g/mol. Its IUPAC name is 1-[4-[7-methoxy-4-[2-methoxy-5-(1,2-oxazol-4-yl)anilino]quinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[7-methoxy-4-[2-methoxy-5-(1,2-oxazol-4-yl)anilino]quinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
• PubChem CID: 166086228
• Molecular Formula: C27H27N5O5
• Molecular Weight: 501.54 g/mol
• Exact Mass: 501.20
• IUPAC Name: 1-[4-[7-methoxy-4-[2-methoxy-5-(1,2-oxazol-4-yl)anilino]quinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC(Oc2cc3c(Nc4cc(-c5cnoc5)ccc4OC)ncnc3cc2OC)CC1
• InChI: InChI=1S/C27H27N5O5/c1-4-26(33)32-9-7-19(8-10-32)37-25-12-20-21(13-24(25)35-3)28-16-29-27(20)31-22-11-17(5-6-23(22)34-2)18-14-30-36-15-18/h4-6,11-16,19H,1,7-10H2,2-3H3,(H,28,29,31)
• InChIKey: JJAMINOGAQHCFT-UHFFFAOYSA-N
• XLogP: 4.60
• TPSA: 111.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.54
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-[7-methoxy-4-[2-methoxy-5-(1,2-oxazol-4-yl)anilino]quinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[7-methoxy-4-[2-methoxy-5-(1,2-oxazol-4-yl)anilino]quinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one (CID 166086228) is 1-[4-[7-methoxy-4-[2-methoxy-5-(1,2-oxazol-4-yl)anilino]quinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[4-[7-methoxy-4-[2-methoxy-5-(1,2-oxazol-4-yl)anilino]quinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[4-[7-methoxy-4-[2-methoxy-5-(1,2-oxazol-4-yl)anilino]quinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(Oc2cc3c(Nc4cc(-c5cnoc5)ccc4OC)ncnc3cc2OC)CC1.

What is the InChIKey of 1-[4-[7-methoxy-4-[2-methoxy-5-(1,2-oxazol-4-yl)anilino]quinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one?

The InChIKey is JJAMINOGAQHCFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O5/c1-4-26(33)32-9-7-19(8-10-32)37-25-12-20-21(13-24(25)35-3)28-16-29-27(20)31-22-11-17(5-6-23(22)34-2)18-14-30-36-15-18/h4-6,11-16,19H,1,7-10H2,2-3H3,(H,28,29,31).

What are the key properties of 1-[4-[7-methoxy-4-[2-methoxy-5-(1,2-oxazol-4-yl)anilino]quinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one?

1-[4-[7-methoxy-4-[2-methoxy-5-(1,2-oxazol-4-yl)anilino]quinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one has a molecular weight of 501.54 g/mol, XLogP of 4.60, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[7-methoxy-4-[2-methoxy-5-(1,2-oxazol-4-yl)anilino]quinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 166086228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).