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

C33H36FN7O3 — CID 164869861

About 1-[4-[[4-[4-[[2-(3,3-dimethylazetidin-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-dimethylazetidin-1-yl)-4-pyridinyl]oxy]-2-fluoroanilino]-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one (PubChem CID 164869861) has the molecular formula C33H36FN7O3 and a molecular weight of 597.70 g/mol. Its IUPAC name is 1-[4-[[4-[4-[[2-(3,3-dimethylazetidin-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-dimethylazetidin-1-yl)-4-pyridinyl]oxy]-2-fluoroanilino]-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one
• PubChem CID: 164869861
• Molecular Formula: C33H36FN7O3
• Molecular Weight: 597.70 g/mol
• Exact Mass: 597.29
• IUPAC Name: 1-[4-[[4-[4-[[2-(3,3-dimethylazetidin-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(N6CC(C)(C)C6)c5)cc4F)ncnc3cc2OC)CC1
• InChI: InChI=1S/C33H36FN7O3/c1-5-31(42)40-12-9-21(10-13-40)38-28-16-24-27(17-29(28)43-4)36-20-37-32(24)39-26-7-6-22(14-25(26)34)44-23-8-11-35-30(15-23)41-18-33(2,3)19-41/h5-8,11,14-17,20-21,38H,1,9-10,12-13,18-19H2,2-4H3,(H,36,37,39)
• InChIKey: CDKVTPDTTZOXOR-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 104.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.70
LogP ≤ 5	6.14
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-[4-[[2-(3,3-dimethylazetidin-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-dimethylazetidin-1-yl)-4-pyridinyl]oxy]-2-fluoroanilino]-7-methoxyquinazolin-6-yl]amino]piperidin-1-yl]prop-2-en-1-one (CID 164869861) is 1-[4-[[4-[4-[[2-(3,3-dimethylazetidin-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-dimethylazetidin-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-dimethylazetidin-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(N6CC(C)(C)C6)c5)cc4F)ncnc3cc2OC)CC1.

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

The InChIKey is CDKVTPDTTZOXOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36FN7O3/c1-5-31(42)40-12-9-21(10-13-40)38-28-16-24-27(17-29(28)43-4)36-20-37-32(24)39-26-7-6-22(14-25(26)34)44-23-8-11-35-30(15-23)41-18-33(2,3)19-41/h5-8,11,14-17,20-21,38H,1,9-10,12-13,18-19H2,2-4H3,(H,36,37,39).

What are the key properties of 1-[4-[[4-[4-[[2-(3,3-dimethylazetidin-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-dimethylazetidin-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 597.70 g/mol, XLogP of 6.14, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[[4-[4-[[2-(3,3-dimethylazetidin-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 164869861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).