1-[4-[[4-[4-[[2-(3,3-difluoro-4-hydroxypiperidin-1-yl)-4-pyridinyl]oxy]-2-fluoroanilino]-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one

C33H34F3N7O4 — CID 164869886

About 1-[4-[[4-[4-[[2-(3,3-difluoro-4-hydroxypiperidin-1-yl)-4-pyridinyl]oxy]-2-fluoroanilino]-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one

1-[4-[[4-[4-[[2-(3,3-difluoro-4-hydroxypiperidin-1-yl)-4-pyridinyl]oxy]-2-fluoroanilino]-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one (PubChem CID 164869886) has the molecular formula C33H34F3N7O4 and a molecular weight of 649.67 g/mol. Its IUPAC name is 1-[4-[[4-[4-[[2-(3,3-difluoro-4-hydroxypiperidin-1-yl)-4-pyridinyl]oxy]-2-fluoroanilino]-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[4-[[4-[4-[[2-(3,3-difluoro-4-hydroxypiperidin-1-yl)-4-pyridinyl]oxy]-2-fluoroanilino]-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one
• PubChem CID: 164869886
• Molecular Formula: C33H34F3N7O4
• Molecular Weight: 649.67 g/mol
• Exact Mass: 649.26
• IUPAC Name: 1-[4-[[4-[4-[[2-(3,3-difluoro-4-hydroxypiperidin-1-yl)-4-pyridinyl]oxy]-2-fluoroanilino]-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CCC(Nc2cc3c(Nc4ccc(Oc5ccnc(N6CCC(O)C(F)(F)C6)c5)cc4F)ncnc3cc2OC)CC1
• InChI: InChI=1S/C33H34F3N7O4/c1-3-31(45)42-11-7-20(8-12-42)40-27-16-23-26(17-28(27)46-2)38-19-39-32(23)41-25-5-4-21(14-24(25)34)47-22-6-10-37-30(15-22)43-13-9-29(44)33(35,36)18-43/h3-6,10,14-17,19-20,29,40,44H,1,7-9,11-13,18H2,2H3,(H,38,39,41)
• InChIKey: DZRKYTNODMUNJX-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 124.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.67
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	3
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-[[2-(3,3-difluoro-4-hydroxypiperidin-1-yl)-4-pyridinyl]oxy]-2-fluoroanilino]-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[4-[[4-[4-[[2-(3,3-difluoro-4-hydroxypiperidin-1-yl)-4-pyridinyl]oxy]-2-fluoroanilino]-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one (CID 164869886) is 1-[4-[[4-[4-[[2-(3,3-difluoro-4-hydroxypiperidin-1-yl)-4-pyridinyl]oxy]-2-fluoroanilino]-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one.

What is the SMILES notation for 1-[4-[[4-[4-[[2-(3,3-difluoro-4-hydroxypiperidin-1-yl)-4-pyridinyl]oxy]-2-fluoroanilino]-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[4-[[4-[4-[[2-(3,3-difluoro-4-hydroxypiperidin-1-yl)-4-pyridinyl]oxy]-2-fluoroanilino]-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(Nc2cc3c(Nc4ccc(Oc5ccnc(N6CCC(O)C(F)(F)C6)c5)cc4F)ncnc3cc2OC)CC1.

What is the InChIKey of 1-[4-[[4-[4-[[2-(3,3-difluoro-4-hydroxypiperidin-1-yl)-4-pyridinyl]oxy]-2-fluoroanilino]-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one?

The InChIKey is DZRKYTNODMUNJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34F3N7O4/c1-3-31(45)42-11-7-20(8-12-42)40-27-16-23-26(17-28(27)46-2)38-19-39-32(23)41-25-5-4-21(14-24(25)34)47-22-6-10-37-30(15-22)43-13-9-29(44)33(35,36)18-43/h3-6,10,14-17,19-20,29,40,44H,1,7-9,11-13,18H2,2H3,(H,38,39,41).

What are the key properties of 1-[4-[[4-[4-[[2-(3,3-difluoro-4-hydroxypiperidin-1-yl)-4-pyridinyl]oxy]-2-fluoroanilino]-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one?

1-[4-[[4-[4-[[2-(3,3-difluoro-4-hydroxypiperidin-1-yl)-4-pyridinyl]oxy]-2-fluoroanilino]-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one has a molecular weight of 649.67 g/mol, XLogP of 5.50, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[4-[4-[[2-(3,3-difluoro-4-hydroxypiperidin-1-yl)-4-pyridinyl]oxy]-2-fluoroanilino]-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 164869886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).