1-[3-[(1R)-1-[(6-bromo-2-methylpyrido[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-fluorophenyl]-1,1-difluoro-3-methylbutan-2-one

C21H20BrF3N4O — CID 166073259

About 1-[3-[(1R)-1-[(6-bromo-2-methylpyrido[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-fluorophenyl]-1,1-difluoro-3-methylbutan-2-one

1-[3-[(1R)-1-[(6-bromo-2-methylpyrido[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-fluorophenyl]-1,1-difluoro-3-methylbutan-2-one (PubChem CID 166073259) has the molecular formula C21H20BrF3N4O and a molecular weight of 481.32 g/mol. Its IUPAC name is 1-[3-[(1R)-1-[(6-bromo-2-methylpyrido[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-fluorophenyl]-1,1-difluoro-3-methylbutan-2-one.

Molecular Properties

• Compound Name: 1-[3-[(1R)-1-[(6-bromo-2-methylpyrido[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-fluorophenyl]-1,1-difluoro-3-methylbutan-2-one
• PubChem CID: 166073259
• Molecular Formula: C21H20BrF3N4O
• Molecular Weight: 481.32 g/mol
• Exact Mass: 480.08
• IUPAC Name: 1-[3-[(1R)-1-[(6-bromo-2-methylpyrido[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-fluorophenyl]-1,1-difluoro-3-methylbutan-2-one
• SMILES: Cc1nc(N[C@H](C)c2cccc(C(F)(F)C(=O)C(C)C)c2F)c2cc(Br)ncc2n1
• InChI: InChI=1S/C21H20BrF3N4O/c1-10(2)19(30)21(24,25)15-7-5-6-13(18(15)23)11(3)27-20-14-8-17(22)26-9-16(14)28-12(4)29-20/h5-11H,1-4H3,(H,27,28,29)/t11-/m1/s1
• InChIKey: HTOLLUGKVMSPPC-LLVKDONJSA-N
• XLogP: 5.72
• TPSA: 67.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.32
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(1R)-1-[(6-bromo-2-methylpyrido[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-fluorophenyl]-1,1-difluoro-3-methylbutan-2-one?

The IUPAC name of 1-[3-[(1R)-1-[(6-bromo-2-methylpyrido[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-fluorophenyl]-1,1-difluoro-3-methylbutan-2-one (CID 166073259) is 1-[3-[(1R)-1-[(6-bromo-2-methylpyrido[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-fluorophenyl]-1,1-difluoro-3-methylbutan-2-one.

What is the SMILES notation for 1-[3-[(1R)-1-[(6-bromo-2-methylpyrido[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-fluorophenyl]-1,1-difluoro-3-methylbutan-2-one?

The canonical SMILES for 1-[3-[(1R)-1-[(6-bromo-2-methylpyrido[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-fluorophenyl]-1,1-difluoro-3-methylbutan-2-one is Cc1nc(N[C@H](C)c2cccc(C(F)(F)C(=O)C(C)C)c2F)c2cc(Br)ncc2n1.

What is the InChIKey of 1-[3-[(1R)-1-[(6-bromo-2-methylpyrido[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-fluorophenyl]-1,1-difluoro-3-methylbutan-2-one?

The InChIKey is HTOLLUGKVMSPPC-LLVKDONJSA-N. The full InChI is InChI=1S/C21H20BrF3N4O/c1-10(2)19(30)21(24,25)15-7-5-6-13(18(15)23)11(3)27-20-14-8-17(22)26-9-16(14)28-12(4)29-20/h5-11H,1-4H3,(H,27,28,29)/t11-/m1/s1.

What are the key properties of 1-[3-[(1R)-1-[(6-bromo-2-methylpyrido[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-fluorophenyl]-1,1-difluoro-3-methylbutan-2-one?

1-[3-[(1R)-1-[(6-bromo-2-methylpyrido[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-fluorophenyl]-1,1-difluoro-3-methylbutan-2-one has a molecular weight of 481.32 g/mol, XLogP of 5.72, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[(1R)-1-[(6-bromo-2-methylpyrido[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-fluorophenyl]-1,1-difluoro-3-methylbutan-2-one is sourced from PubChem (CID 166073259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).