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

C21H18BrF3N4O — CID 171513064

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

2-[3-[(1R)-1-[(6-bromo-2-methylpyrido[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-fluorophenyl]-1-cyclopropyl-2,2-difluoroethanone (PubChem CID 171513064) has the molecular formula C21H18BrF3N4O and a molecular weight of 479.30 g/mol. Its IUPAC name is 2-[3-[(1R)-1-[(6-bromo-2-methylpyrido[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-fluorophenyl]-1-cyclopropyl-2,2-difluoroethanone.

Molecular Properties

• Compound Name: 2-[3-[(1R)-1-[(6-bromo-2-methylpyrido[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-fluorophenyl]-1-cyclopropyl-2,2-difluoroethanone
• PubChem CID: 171513064
• Molecular Formula: C21H18BrF3N4O
• Molecular Weight: 479.30 g/mol
• Exact Mass: 478.06
• IUPAC Name: 2-[3-[(1R)-1-[(6-bromo-2-methylpyrido[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-fluorophenyl]-1-cyclopropyl-2,2-difluoroethanone
• SMILES: Cc1nc(N[C@H](C)c2cccc(C(F)(F)C(=O)C3CC3)c2F)c2cc(Br)ncc2n1
• InChI: InChI=1S/C21H18BrF3N4O/c1-10(27-20-14-8-17(22)26-9-16(14)28-11(2)29-20)13-4-3-5-15(18(13)23)21(24,25)19(30)12-6-7-12/h3-5,8-10,12H,6-7H2,1-2H3,(H,27,28,29)/t10-/m1/s1
• InChIKey: GZRJGYJJRUUXJG-SNVBAGLBSA-N
• XLogP: 5.48
• 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	479.30
LogP ≤ 5	5.48
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 2-[3-[(1R)-1-[(6-bromo-2-methylpyrido[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-fluorophenyl]-1-cyclopropyl-2,2-difluoroethanone?

The IUPAC name of 2-[3-[(1R)-1-[(6-bromo-2-methylpyrido[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-fluorophenyl]-1-cyclopropyl-2,2-difluoroethanone (CID 171513064) is 2-[3-[(1R)-1-[(6-bromo-2-methylpyrido[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-fluorophenyl]-1-cyclopropyl-2,2-difluoroethanone.

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

The canonical SMILES for 2-[3-[(1R)-1-[(6-bromo-2-methylpyrido[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-fluorophenyl]-1-cyclopropyl-2,2-difluoroethanone is Cc1nc(N[C@H](C)c2cccc(C(F)(F)C(=O)C3CC3)c2F)c2cc(Br)ncc2n1.

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

The InChIKey is GZRJGYJJRUUXJG-SNVBAGLBSA-N. The full InChI is InChI=1S/C21H18BrF3N4O/c1-10(27-20-14-8-17(22)26-9-16(14)28-11(2)29-20)13-4-3-5-15(18(13)23)21(24,25)19(30)12-6-7-12/h3-5,8-10,12H,6-7H2,1-2H3,(H,27,28,29)/t10-/m1/s1.

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

2-[3-[(1R)-1-[(6-bromo-2-methylpyrido[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-fluorophenyl]-1-cyclopropyl-2,2-difluoroethanone has a molecular weight of 479.30 g/mol, XLogP of 5.48, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[(1R)-1-[(6-bromo-2-methylpyrido[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-fluorophenyl]-1-cyclopropyl-2,2-difluoroethanone is sourced from PubChem (CID 171513064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).