1-[4-[4-[4-[[4-(6-ethyl-3-pyridinyl)-1,3-thiazol-2-yl]oxy]-2-fluoroanilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one

C33H31FN6O4S — CID 151183969

About 1-[4-[4-[4-[[4-(6-ethyl-3-pyridinyl)-1,3-thiazol-2-yl]oxy]-2-fluoroanilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one

1-[4-[4-[4-[[4-(6-ethyl-3-pyridinyl)-1,3-thiazol-2-yl]oxy]-2-fluoroanilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one (PubChem CID 151183969) has the molecular formula C33H31FN6O4S and a molecular weight of 626.71 g/mol. Its IUPAC name is 1-[4-[4-[4-[[4-(6-ethyl-3-pyridinyl)-1,3-thiazol-2-yl]oxy]-2-fluoroanilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[4-[4-[[4-(6-ethyl-3-pyridinyl)-1,3-thiazol-2-yl]oxy]-2-fluoroanilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
• PubChem CID: 151183969
• Molecular Formula: C33H31FN6O4S
• Molecular Weight: 626.71 g/mol
• Exact Mass: 626.21
• IUPAC Name: 1-[4-[4-[4-[[4-(6-ethyl-3-pyridinyl)-1,3-thiazol-2-yl]oxy]-2-fluoroanilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC(Oc2cc3c(Nc4ccc(Oc5nc(-c6ccc(CC)nc6)cs5)cc4F)ncnc3cc2OC)CC1
• InChI: InChI=1S/C33H31FN6O4S/c1-4-21-7-6-20(17-35-21)28-18-45-33(39-28)44-23-8-9-26(25(34)14-23)38-32-24-15-30(29(42-3)16-27(24)36-19-37-32)43-22-10-12-40(13-11-22)31(41)5-2/h5-9,14-19,22H,2,4,10-13H2,1,3H3,(H,36,37,38)
• InChIKey: NEWYHJSKRJIWAM-UHFFFAOYSA-N
• XLogP: 6.95
• TPSA: 111.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.71
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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-[4-[[4-(6-ethyl-3-pyridinyl)-1,3-thiazol-2-yl]oxy]-2-fluoroanilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[4-[4-[[4-(6-ethyl-3-pyridinyl)-1,3-thiazol-2-yl]oxy]-2-fluoroanilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one (CID 151183969) is 1-[4-[4-[4-[[4-(6-ethyl-3-pyridinyl)-1,3-thiazol-2-yl]oxy]-2-fluoroanilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[4-[4-[4-[[4-(6-ethyl-3-pyridinyl)-1,3-thiazol-2-yl]oxy]-2-fluoroanilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[4-[4-[4-[[4-(6-ethyl-3-pyridinyl)-1,3-thiazol-2-yl]oxy]-2-fluoroanilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(Oc2cc3c(Nc4ccc(Oc5nc(-c6ccc(CC)nc6)cs5)cc4F)ncnc3cc2OC)CC1.

What is the InChIKey of 1-[4-[4-[4-[[4-(6-ethyl-3-pyridinyl)-1,3-thiazol-2-yl]oxy]-2-fluoroanilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one?

The InChIKey is NEWYHJSKRJIWAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31FN6O4S/c1-4-21-7-6-20(17-35-21)28-18-45-33(39-28)44-23-8-9-26(25(34)14-23)38-32-24-15-30(29(42-3)16-27(24)36-19-37-32)43-22-10-12-40(13-11-22)31(41)5-2/h5-9,14-19,22H,2,4,10-13H2,1,3H3,(H,36,37,38).

What are the key properties of 1-[4-[4-[4-[[4-(6-ethyl-3-pyridinyl)-1,3-thiazol-2-yl]oxy]-2-fluoroanilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one?

1-[4-[4-[4-[[4-(6-ethyl-3-pyridinyl)-1,3-thiazol-2-yl]oxy]-2-fluoroanilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one has a molecular weight of 626.71 g/mol, XLogP of 6.95, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[4-[[4-(6-ethyl-3-pyridinyl)-1,3-thiazol-2-yl]oxy]-2-fluoroanilino]-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 151183969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).