1-(2-amino-5-bromo-3-pyridinyl)-2-(2-fluorophenyl)ethanone;6-bromo-3-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-4-one;diethoxymethoxyethane

C33H33Br2F2N5O5 — CID 158357075

About 1-(2-amino-5-bromo-3-pyridinyl)-2-(2-fluorophenyl)ethanone;6-bromo-3-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-4-one;diethoxymethoxyethane

1-(2-amino-5-bromo-3-pyridinyl)-2-(2-fluorophenyl)ethanone;6-bromo-3-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-4-one;diethoxymethoxyethane (PubChem CID 158357075) has the molecular formula C33H33Br2F2N5O5 and a molecular weight of 777.46 g/mol. Its IUPAC name is 1-(2-amino-5-bromo-3-pyridinyl)-2-(2-fluorophenyl)ethanone;6-bromo-3-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-4-one;diethoxymethoxyethane.

Molecular Properties

• Compound Name: 1-(2-amino-5-bromo-3-pyridinyl)-2-(2-fluorophenyl)ethanone;6-bromo-3-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-4-one;diethoxymethoxyethane
• PubChem CID: 158357075
• Molecular Formula: C33H33Br2F2N5O5
• Molecular Weight: 777.46 g/mol
• Exact Mass: 775.08
• IUPAC Name: 1-(2-amino-5-bromo-3-pyridinyl)-2-(2-fluorophenyl)ethanone;6-bromo-3-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-4-one;diethoxymethoxyethane
• SMILES: CCOC(OCC)OCC.Nc1ncc(Br)cc1C(=O)Cc1ccccc1F.O=c1c2cc(Br)cnc2ncn1-c1ccccc1F
• InChI: InChI=1S/C13H7BrFN3O.C13H10BrFN2O.C7H16O3/c14-8-5-9-12(16-6-8)17-7-18(13(9)19)11-4-2-1-3-10(11)15;14-9-6-10(13(16)17-7-9)12(18)5-8-3-1-2-4-11(8)15;1-4-8-7(9-5-2)10-6-3/h1-7H;1-4,6-7H,5H2,(H2,16,17);7H,4-6H2,1-3H3
• InChIKey: GSZWGYQIYVJRQE-UHFFFAOYSA-N
• XLogP: 7.05
• TPSA: 131.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	777.46
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-5-bromo-3-pyridinyl)-2-(2-fluorophenyl)ethanone;6-bromo-3-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-4-one;diethoxymethoxyethane?

The IUPAC name of 1-(2-amino-5-bromo-3-pyridinyl)-2-(2-fluorophenyl)ethanone;6-bromo-3-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-4-one;diethoxymethoxyethane (CID 158357075) is 1-(2-amino-5-bromo-3-pyridinyl)-2-(2-fluorophenyl)ethanone;6-bromo-3-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-4-one;diethoxymethoxyethane.

What is the SMILES notation for 1-(2-amino-5-bromo-3-pyridinyl)-2-(2-fluorophenyl)ethanone;6-bromo-3-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-4-one;diethoxymethoxyethane?

The canonical SMILES for 1-(2-amino-5-bromo-3-pyridinyl)-2-(2-fluorophenyl)ethanone;6-bromo-3-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-4-one;diethoxymethoxyethane is CCOC(OCC)OCC.Nc1ncc(Br)cc1C(=O)Cc1ccccc1F.O=c1c2cc(Br)cnc2ncn1-c1ccccc1F.

What is the InChIKey of 1-(2-amino-5-bromo-3-pyridinyl)-2-(2-fluorophenyl)ethanone;6-bromo-3-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-4-one;diethoxymethoxyethane?

The InChIKey is GSZWGYQIYVJRQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7BrFN3O.C13H10BrFN2O.C7H16O3/c14-8-5-9-12(16-6-8)17-7-18(13(9)19)11-4-2-1-3-10(11)15;14-9-6-10(13(16)17-7-9)12(18)5-8-3-1-2-4-11(8)15;1-4-8-7(9-5-2)10-6-3/h1-7H;1-4,6-7H,5H2,(H2,16,17);7H,4-6H2,1-3H3.

What are the key properties of 1-(2-amino-5-bromo-3-pyridinyl)-2-(2-fluorophenyl)ethanone;6-bromo-3-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-4-one;diethoxymethoxyethane?

1-(2-amino-5-bromo-3-pyridinyl)-2-(2-fluorophenyl)ethanone;6-bromo-3-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-4-one;diethoxymethoxyethane has a molecular weight of 777.46 g/mol, XLogP of 7.05, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(2-amino-5-bromo-3-pyridinyl)-2-(2-fluorophenyl)ethanone;6-bromo-3-(2-fluorophenyl)pyrido[2,3-d]pyrimidin-4-one;diethoxymethoxyethane is sourced from PubChem (CID 158357075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).