1-[3-[4-[2-fluoro-4-[1-(2-methoxypyrimidin-5-yl)pyrazol-3-yl]oxyanilino]-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]prop-2-en-1-ol

C29H27FN8O5 — CID 166850108

About 1-[3-[4-[2-fluoro-4-[1-(2-methoxypyrimidin-5-yl)pyrazol-3-yl]oxyanilino]-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]prop-2-en-1-ol

1-[3-[4-[2-fluoro-4-[1-(2-methoxypyrimidin-5-yl)pyrazol-3-yl]oxyanilino]-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]prop-2-en-1-ol (PubChem CID 166850108) has the molecular formula C29H27FN8O5 and a molecular weight of 586.58 g/mol. Its IUPAC name is 1-[3-[4-[2-fluoro-4-[1-(2-methoxypyrimidin-5-yl)pyrazol-3-yl]oxyanilino]-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]prop-2-en-1-ol.

Molecular Properties

• Compound Name: 1-[3-[4-[2-fluoro-4-[1-(2-methoxypyrimidin-5-yl)pyrazol-3-yl]oxyanilino]-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]prop-2-en-1-ol
• PubChem CID: 166850108
• Molecular Formula: C29H27FN8O5
• Molecular Weight: 586.58 g/mol
• Exact Mass: 586.21
• IUPAC Name: 1-[3-[4-[2-fluoro-4-[1-(2-methoxypyrimidin-5-yl)pyrazol-3-yl]oxyanilino]-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]prop-2-en-1-ol
• SMILES: C=CC(O)N1CC(Oc2cc3c(Nc4ccc(Oc5ccn(-c6cnc(OC)nc6)n5)cc4F)ncnc3cc2OC)C1
• InChI: InChI=1S/C29H27FN8O5/c1-4-27(39)37-14-19(15-37)42-25-10-20-23(11-24(25)40-2)33-16-34-28(20)35-22-6-5-18(9-21(22)30)43-26-7-8-38(36-26)17-12-31-29(41-3)32-13-17/h4-13,16,19,27,39H,1,14-15H2,2-3H3,(H,33,34,35)
• InChIKey: PLDUDFJVFOAXOV-UHFFFAOYSA-N
• XLogP: 3.87
• TPSA: 141.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.58
LogP ≤ 5	3.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-[2-fluoro-4-[1-(2-methoxypyrimidin-5-yl)pyrazol-3-yl]oxyanilino]-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]prop-2-en-1-ol?

The IUPAC name of 1-[3-[4-[2-fluoro-4-[1-(2-methoxypyrimidin-5-yl)pyrazol-3-yl]oxyanilino]-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]prop-2-en-1-ol (CID 166850108) is 1-[3-[4-[2-fluoro-4-[1-(2-methoxypyrimidin-5-yl)pyrazol-3-yl]oxyanilino]-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]prop-2-en-1-ol.

What is the SMILES notation for 1-[3-[4-[2-fluoro-4-[1-(2-methoxypyrimidin-5-yl)pyrazol-3-yl]oxyanilino]-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]prop-2-en-1-ol?

The canonical SMILES for 1-[3-[4-[2-fluoro-4-[1-(2-methoxypyrimidin-5-yl)pyrazol-3-yl]oxyanilino]-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]prop-2-en-1-ol is C=CC(O)N1CC(Oc2cc3c(Nc4ccc(Oc5ccn(-c6cnc(OC)nc6)n5)cc4F)ncnc3cc2OC)C1.

What is the InChIKey of 1-[3-[4-[2-fluoro-4-[1-(2-methoxypyrimidin-5-yl)pyrazol-3-yl]oxyanilino]-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]prop-2-en-1-ol?

The InChIKey is PLDUDFJVFOAXOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN8O5/c1-4-27(39)37-14-19(15-37)42-25-10-20-23(11-24(25)40-2)33-16-34-28(20)35-22-6-5-18(9-21(22)30)43-26-7-8-38(36-26)17-12-31-29(41-3)32-13-17/h4-13,16,19,27,39H,1,14-15H2,2-3H3,(H,33,34,35).

What are the key properties of 1-[3-[4-[2-fluoro-4-[1-(2-methoxypyrimidin-5-yl)pyrazol-3-yl]oxyanilino]-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]prop-2-en-1-ol?

1-[3-[4-[2-fluoro-4-[1-(2-methoxypyrimidin-5-yl)pyrazol-3-yl]oxyanilino]-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]prop-2-en-1-ol has a molecular weight of 586.58 g/mol, XLogP of 3.87, 11 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-[2-fluoro-4-[1-(2-methoxypyrimidin-5-yl)pyrazol-3-yl]oxyanilino]-7-methoxyquinazolin-6-yl]oxyazetidin-1-yl]prop-2-en-1-ol is sourced from PubChem (CID 166850108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).