1-[3-[4-[4-[[4-[2-(dimethylamino)pyrimidin-5-yl]-1,3-thiazol-2-yl]oxy]-2-fluoroanilino]-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]prop-2-en-1-one

C30H27FN8O4S — CID 157047111

About 1-[3-[4-[4-[[4-[2-(dimethylamino)pyrimidin-5-yl]-1,3-thiazol-2-yl]oxy]-2-fluoroanilino]-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]prop-2-en-1-one

1-[3-[4-[4-[[4-[2-(dimethylamino)pyrimidin-5-yl]-1,3-thiazol-2-yl]oxy]-2-fluoroanilino]-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]prop-2-en-1-one (PubChem CID 157047111) has the molecular formula C30H27FN8O4S and a molecular weight of 614.66 g/mol. Its IUPAC name is 1-[3-[4-[4-[[4-[2-(dimethylamino)pyrimidin-5-yl]-1,3-thiazol-2-yl]oxy]-2-fluoroanilino]-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]prop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[3-[4-[4-[[4-[2-(dimethylamino)pyrimidin-5-yl]-1,3-thiazol-2-yl]oxy]-2-fluoroanilino]-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]prop-2-en-1-one
• PubChem CID: 157047111
• Molecular Formula: C30H27FN8O4S
• Molecular Weight: 614.66 g/mol
• Exact Mass: 614.19
• IUPAC Name: 1-[3-[4-[4-[[4-[2-(dimethylamino)pyrimidin-5-yl]-1,3-thiazol-2-yl]oxy]-2-fluoroanilino]-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]prop-2-en-1-one
• SMILES: C=CC(=O)N1CC(Oc2cc3c(Nc4ccc(Oc5nc(-c6cnc(N(C)C)nc6)cs5)cc4F)ncnc3cc2OC)C1
• InChI: InChI=1S/C30H27FN8O4S/c1-5-27(40)39-13-19(14-39)42-26-9-20-23(10-25(26)41-4)34-16-35-28(20)36-22-7-6-18(8-21(22)31)43-30-37-24(15-44-30)17-11-32-29(33-12-17)38(2)3/h5-12,15-16,19H,1,13-14H2,2-4H3,(H,34,35,36)
• InChIKey: NCUSXKRPTROIHW-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 127.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	614.66
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

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-[[4-[2-(dimethylamino)pyrimidin-5-yl]-1,3-thiazol-2-yl]oxy]-2-fluoroanilino]-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]prop-2-en-1-one?

The IUPAC name of 1-[3-[4-[4-[[4-[2-(dimethylamino)pyrimidin-5-yl]-1,3-thiazol-2-yl]oxy]-2-fluoroanilino]-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]prop-2-en-1-one (CID 157047111) is 1-[3-[4-[4-[[4-[2-(dimethylamino)pyrimidin-5-yl]-1,3-thiazol-2-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-[[4-[2-(dimethylamino)pyrimidin-5-yl]-1,3-thiazol-2-yl]oxy]-2-fluoroanilino]-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]prop-2-en-1-one?

The canonical SMILES for 1-[3-[4-[4-[[4-[2-(dimethylamino)pyrimidin-5-yl]-1,3-thiazol-2-yl]oxy]-2-fluoroanilino]-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC(Oc2cc3c(Nc4ccc(Oc5nc(-c6cnc(N(C)C)nc6)cs5)cc4F)ncnc3cc2OC)C1.

What is the InChIKey of 1-[3-[4-[4-[[4-[2-(dimethylamino)pyrimidin-5-yl]-1,3-thiazol-2-yl]oxy]-2-fluoroanilino]-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]prop-2-en-1-one?

The InChIKey is NCUSXKRPTROIHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27FN8O4S/c1-5-27(40)39-13-19(14-39)42-26-9-20-23(10-25(26)41-4)34-16-35-28(20)36-22-7-6-18(8-21(22)31)43-30-37-24(15-44-30)17-11-32-29(33-12-17)38(2)3/h5-12,15-16,19H,1,13-14H2,2-4H3,(H,34,35,36).

What are the key properties of 1-[3-[4-[4-[[4-[2-(dimethylamino)pyrimidin-5-yl]-1,3-thiazol-2-yl]oxy]-2-fluoroanilino]-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]prop-2-en-1-one?

1-[3-[4-[4-[[4-[2-(dimethylamino)pyrimidin-5-yl]-1,3-thiazol-2-yl]oxy]-2-fluoroanilino]-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]prop-2-en-1-one has a molecular weight of 614.66 g/mol, XLogP of 5.07, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-[4-[[4-[2-(dimethylamino)pyrimidin-5-yl]-1,3-thiazol-2-yl]oxy]-2-fluoroanilino]-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 157047111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).