1-[4-[4-[2-(2-hydroxypropan-2-yl)-5-(4-methyl-1,3-thiazol-2-yl)anilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one

C30H33N5O4S — CID 168968457

About 1-[4-[4-[2-(2-hydroxypropan-2-yl)-5-(4-methyl-1,3-thiazol-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-methyl-1,3-thiazol-2-yl)anilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one (PubChem CID 168968457) has the molecular formula C30H33N5O4S and a molecular weight of 559.69 g/mol. Its IUPAC name is 1-[4-[4-[2-(2-hydroxypropan-2-yl)-5-(4-methyl-1,3-thiazol-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-methyl-1,3-thiazol-2-yl)anilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
• PubChem CID: 168968457
• Molecular Formula: C30H33N5O4S
• Molecular Weight: 559.69 g/mol
• Exact Mass: 559.23
• IUPAC Name: 1-[4-[4-[2-(2-hydroxypropan-2-yl)-5-(4-methyl-1,3-thiazol-2-yl)anilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC(Oc2cc3c(Nc4cc(-c5nc(C)cs5)ccc4C(C)(C)O)ncnc3cc2OC)CC1
• InChI: InChI=1S/C30H33N5O4S/c1-6-27(36)35-11-9-20(10-12-35)39-26-14-21-23(15-25(26)38-5)31-17-32-28(21)34-24-13-19(29-33-18(2)16-40-29)7-8-22(24)30(3,4)37/h6-8,13-17,20,37H,1,9-12H2,2-5H3,(H,31,32,34)
• InChIKey: AICNVMKIGORJHW-UHFFFAOYSA-N
• XLogP: 5.60
• TPSA: 109.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.69
LogP ≤ 5	5.60
H-Bond Donors ≤ 5	2
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-[4-[2-(2-hydroxypropan-2-yl)-5-(4-methyl-1,3-thiazol-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-methyl-1,3-thiazol-2-yl)anilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one (CID 168968457) is 1-[4-[4-[2-(2-hydroxypropan-2-yl)-5-(4-methyl-1,3-thiazol-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-methyl-1,3-thiazol-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-methyl-1,3-thiazol-2-yl)anilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(Oc2cc3c(Nc4cc(-c5nc(C)cs5)ccc4C(C)(C)O)ncnc3cc2OC)CC1.

What is the InChIKey of 1-[4-[4-[2-(2-hydroxypropan-2-yl)-5-(4-methyl-1,3-thiazol-2-yl)anilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one?

The InChIKey is AICNVMKIGORJHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N5O4S/c1-6-27(36)35-11-9-20(10-12-35)39-26-14-21-23(15-25(26)38-5)31-17-32-28(21)34-24-13-19(29-33-18(2)16-40-29)7-8-22(24)30(3,4)37/h6-8,13-17,20,37H,1,9-12H2,2-5H3,(H,31,32,34).

What are the key properties of 1-[4-[4-[2-(2-hydroxypropan-2-yl)-5-(4-methyl-1,3-thiazol-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-methyl-1,3-thiazol-2-yl)anilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one has a molecular weight of 559.69 g/mol, XLogP of 5.60, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[2-(2-hydroxypropan-2-yl)-5-(4-methyl-1,3-thiazol-2-yl)anilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 168968457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).