1-[1-[2-[4-(6,7-dimethoxypyrido[3,2-d]pyrimidin-4-yl)oxy-2-fluorophenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone

C28H23F2N3O5 — CID 159303785

About 1-[1-[2-[4-(6,7-dimethoxypyrido[3,2-d]pyrimidin-4-yl)oxy-2-fluorophenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone

1-[1-[2-[4-(6,7-dimethoxypyrido[3,2-d]pyrimidin-4-yl)oxy-2-fluorophenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone (PubChem CID 159303785) has the molecular formula C28H23F2N3O5 and a molecular weight of 519.50 g/mol. Its IUPAC name is 1-[1-[2-[4-(6,7-dimethoxypyrido[3,2-d]pyrimidin-4-yl)oxy-2-fluorophenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone.

Molecular Properties

• Compound Name: 1-[1-[2-[4-(6,7-dimethoxypyrido[3,2-d]pyrimidin-4-yl)oxy-2-fluorophenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone
• PubChem CID: 159303785
• Molecular Formula: C28H23F2N3O5
• Molecular Weight: 519.50 g/mol
• Exact Mass: 519.16
• IUPAC Name: 1-[1-[2-[4-(6,7-dimethoxypyrido[3,2-d]pyrimidin-4-yl)oxy-2-fluorophenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone
• SMILES: COc1cc2ncnc(Oc3ccc(CC(=O)C4(C(=O)Cc5ccc(F)cc5)CC4)c(F)c3)c2nc1OC
• InChI: InChI=1S/C28H23F2N3O5/c1-36-22-14-21-25(33-26(22)37-2)27(32-15-31-21)38-19-8-5-17(20(30)13-19)12-24(35)28(9-10-28)23(34)11-16-3-6-18(29)7-4-16/h3-8,13-15H,9-12H2,1-2H3
• InChIKey: LBQSGZIXWMBVKK-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 100.50 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.50
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[1-[2-[4-(6,7-dimethoxypyrido[3,2-d]pyrimidin-4-yl)oxy-2-fluorophenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone?

The IUPAC name of 1-[1-[2-[4-(6,7-dimethoxypyrido[3,2-d]pyrimidin-4-yl)oxy-2-fluorophenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone (CID 159303785) is 1-[1-[2-[4-(6,7-dimethoxypyrido[3,2-d]pyrimidin-4-yl)oxy-2-fluorophenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone.

What is the SMILES notation for 1-[1-[2-[4-(6,7-dimethoxypyrido[3,2-d]pyrimidin-4-yl)oxy-2-fluorophenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone?

The canonical SMILES for 1-[1-[2-[4-(6,7-dimethoxypyrido[3,2-d]pyrimidin-4-yl)oxy-2-fluorophenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone is COc1cc2ncnc(Oc3ccc(CC(=O)C4(C(=O)Cc5ccc(F)cc5)CC4)c(F)c3)c2nc1OC.

What is the InChIKey of 1-[1-[2-[4-(6,7-dimethoxypyrido[3,2-d]pyrimidin-4-yl)oxy-2-fluorophenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone?

The InChIKey is LBQSGZIXWMBVKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23F2N3O5/c1-36-22-14-21-25(33-26(22)37-2)27(32-15-31-21)38-19-8-5-17(20(30)13-19)12-24(35)28(9-10-28)23(34)11-16-3-6-18(29)7-4-16/h3-8,13-15H,9-12H2,1-2H3.

What are the key properties of 1-[1-[2-[4-(6,7-dimethoxypyrido[3,2-d]pyrimidin-4-yl)oxy-2-fluorophenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone?

1-[1-[2-[4-(6,7-dimethoxypyrido[3,2-d]pyrimidin-4-yl)oxy-2-fluorophenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone has a molecular weight of 519.50 g/mol, XLogP of 4.82, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[2-[4-(6,7-dimethoxypyrido[3,2-d]pyrimidin-4-yl)oxy-2-fluorophenyl]acetyl]cyclopropyl]-2-(4-fluorophenyl)ethanone is sourced from PubChem (CID 159303785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).