1-[3-[4-[4-[1-(4,6-dimethyl-3-pyridinyl)pyrazol-3-yl]oxy-2-fluoroanilino]-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]prop-2-en-1-one

C31H28FN7O4 — CID 157046906

About 1-[3-[4-[4-[1-(4,6-dimethyl-3-pyridinyl)pyrazol-3-yl]oxy-2-fluoroanilino]-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]prop-2-en-1-one

1-[3-[4-[4-[1-(4,6-dimethyl-3-pyridinyl)pyrazol-3-yl]oxy-2-fluoroanilino]-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]prop-2-en-1-one (PubChem CID 157046906) has the molecular formula C31H28FN7O4 and a molecular weight of 581.61 g/mol. Its IUPAC name is 1-[3-[4-[4-[1-(4,6-dimethyl-3-pyridinyl)pyrazol-3-yl]oxy-2-fluoroanilino]-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[3-[4-[4-[1-(4,6-dimethyl-3-pyridinyl)pyrazol-3-yl]oxy-2-fluoroanilino]-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]prop-2-en-1-one
• PubChem CID: 157046906
• Molecular Formula: C31H28FN7O4
• Molecular Weight: 581.61 g/mol
• Exact Mass: 581.22
• IUPAC Name: 1-[3-[4-[4-[1-(4,6-dimethyl-3-pyridinyl)pyrazol-3-yl]oxy-2-fluoroanilino]-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CC(Oc2cc3c(Nc4ccc(Oc5ccn(-c6cnc(C)cc6C)n5)cc4F)ncnc3cc2OC)C1
• InChI: InChI=1S/C31H28FN7O4/c1-5-30(40)38-15-21(16-38)42-28-12-22-25(13-27(28)41-4)34-17-35-31(22)36-24-7-6-20(11-23(24)32)43-29-8-9-39(37-29)26-14-33-19(3)10-18(26)2/h5-14,17,21H,1,15-16H2,2-4H3,(H,34,35,36)
• InChIKey: GRLJAXNGUKCNTQ-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 116.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.61
LogP ≤ 5	5.29
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-[3-[4-[4-[1-(4,6-dimethyl-3-pyridinyl)pyrazol-3-yl]oxy-2-fluoroanilino]-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[3-[4-[4-[1-(4,6-dimethyl-3-pyridinyl)pyrazol-3-yl]oxy-2-fluoroanilino]-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]prop-2-en-1-one (CID 157046906) is 1-[3-[4-[4-[1-(4,6-dimethyl-3-pyridinyl)pyrazol-3-yl]oxy-2-fluoroanilino]-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]prop-2-en-1-one.

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

The canonical SMILES for 1-[3-[4-[4-[1-(4,6-dimethyl-3-pyridinyl)pyrazol-3-yl]oxy-2-fluoroanilino]-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC(Oc2cc3c(Nc4ccc(Oc5ccn(-c6cnc(C)cc6C)n5)cc4F)ncnc3cc2OC)C1.

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

The InChIKey is GRLJAXNGUKCNTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28FN7O4/c1-5-30(40)38-15-21(16-38)42-28-12-22-25(13-27(28)41-4)34-17-35-31(22)36-24-7-6-20(11-23(24)32)43-29-8-9-39(37-29)26-14-33-19(3)10-18(26)2/h5-14,17,21H,1,15-16H2,2-4H3,(H,34,35,36).

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

1-[3-[4-[4-[1-(4,6-dimethyl-3-pyridinyl)pyrazol-3-yl]oxy-2-fluoroanilino]-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]prop-2-en-1-one has a molecular weight of 581.61 g/mol, XLogP of 5.29, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-[4-[1-(4,6-dimethyl-3-pyridinyl)pyrazol-3-yl]oxy-2-fluoroanilino]-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 157046906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).