1-[4-[4-[2-(2-hydroxypropan-2-yl)-5-(4-methylthiophen-2-yl)anilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one

C31H34N4O4S — CID 168968359

About 1-[4-[4-[2-(2-hydroxypropan-2-yl)-5-(4-methylthiophen-2-yl)anilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one

1-[4-[4-[2-(2-hydroxypropan-2-yl)-5-(4-methylthiophen-2-yl)anilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one (PubChem CID 168968359) has the molecular formula C31H34N4O4S and a molecular weight of 558.70 g/mol. Its IUPAC name is 1-[4-[4-[2-(2-hydroxypropan-2-yl)-5-(4-methylthiophen-2-yl)anilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[4-[2-(2-hydroxypropan-2-yl)-5-(4-methylthiophen-2-yl)anilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
• PubChem CID: 168968359
• Molecular Formula: C31H34N4O4S
• Molecular Weight: 558.70 g/mol
• Exact Mass: 558.23
• IUPAC Name: 1-[4-[4-[2-(2-hydroxypropan-2-yl)-5-(4-methylthiophen-2-yl)anilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC(Oc2cc3c(Nc4cc(-c5cc(C)cs5)ccc4C(C)(C)O)ncnc3cc2OC)CC1
• InChI: InChI=1S/C31H34N4O4S/c1-6-29(36)35-11-9-21(10-12-35)39-27-15-22-24(16-26(27)38-5)32-18-33-30(22)34-25-14-20(28-13-19(2)17-40-28)7-8-23(25)31(3,4)37/h6-8,13-18,21,37H,1,9-12H2,2-5H3,(H,32,33,34)
• InChIKey: HSUANLGKPYFAHZ-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 96.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.70
LogP ≤ 5	6.20
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 1-[4-[4-[2-(2-hydroxypropan-2-yl)-5-(4-methylthiophen-2-yl)anilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[4-[2-(2-hydroxypropan-2-yl)-5-(4-methylthiophen-2-yl)anilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one (CID 168968359) is 1-[4-[4-[2-(2-hydroxypropan-2-yl)-5-(4-methylthiophen-2-yl)anilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[4-[4-[2-(2-hydroxypropan-2-yl)-5-(4-methylthiophen-2-yl)anilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[4-[4-[2-(2-hydroxypropan-2-yl)-5-(4-methylthiophen-2-yl)anilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(Oc2cc3c(Nc4cc(-c5cc(C)cs5)ccc4C(C)(C)O)ncnc3cc2OC)CC1.

What is the InChIKey of 1-[4-[4-[2-(2-hydroxypropan-2-yl)-5-(4-methylthiophen-2-yl)anilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one?

The InChIKey is HSUANLGKPYFAHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N4O4S/c1-6-29(36)35-11-9-21(10-12-35)39-27-15-22-24(16-26(27)38-5)32-18-33-30(22)34-25-14-20(28-13-19(2)17-40-28)7-8-23(25)31(3,4)37/h6-8,13-18,21,37H,1,9-12H2,2-5H3,(H,32,33,34).

What are the key properties of 1-[4-[4-[2-(2-hydroxypropan-2-yl)-5-(4-methylthiophen-2-yl)anilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one?

1-[4-[4-[2-(2-hydroxypropan-2-yl)-5-(4-methylthiophen-2-yl)anilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one has a molecular weight of 558.70 g/mol, XLogP of 6.20, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[2-(2-hydroxypropan-2-yl)-5-(4-methylthiophen-2-yl)anilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 168968359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).