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

C20H20BrF3N4O — CID 166073257

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

1-[3-[(1R)-1-[(6-bromo-2-methylpyrido[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-fluorophenyl]-1,1-difluoro-2-methylpropan-2-ol (PubChem CID 166073257) has the molecular formula C20H20BrF3N4O and a molecular weight of 469.31 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-2-methylpropan-2-ol.

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-2-methylpropan-2-ol
• PubChem CID: 166073257
• Molecular Formula: C20H20BrF3N4O
• Molecular Weight: 469.31 g/mol
• Exact Mass: 468.08
• IUPAC Name: 1-[3-[(1R)-1-[(6-bromo-2-methylpyrido[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-fluorophenyl]-1,1-difluoro-2-methylpropan-2-ol
• SMILES: Cc1nc(N[C@H](C)c2cccc(C(F)(F)C(C)(C)O)c2F)c2cc(Br)ncc2n1
• InChI: InChI=1S/C20H20BrF3N4O/c1-10(12-6-5-7-14(17(12)22)20(23,24)19(3,4)29)26-18-13-8-16(21)25-9-15(13)27-11(2)28-18/h5-10,29H,1-4H3,(H,26,27,28)/t10-/m1/s1
• InChIKey: JMQHROSQUIFYRF-SNVBAGLBSA-N
• XLogP: 5.27
• TPSA: 70.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.31
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	2
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-2-methylpropan-2-ol?

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-2-methylpropan-2-ol (CID 166073257) is 1-[3-[(1R)-1-[(6-bromo-2-methylpyrido[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-fluorophenyl]-1,1-difluoro-2-methylpropan-2-ol.

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-2-methylpropan-2-ol?

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-2-methylpropan-2-ol is Cc1nc(N[C@H](C)c2cccc(C(F)(F)C(C)(C)O)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-2-methylpropan-2-ol?

The InChIKey is JMQHROSQUIFYRF-SNVBAGLBSA-N. The full InChI is InChI=1S/C20H20BrF3N4O/c1-10(12-6-5-7-14(17(12)22)20(23,24)19(3,4)29)26-18-13-8-16(21)25-9-15(13)27-11(2)28-18/h5-10,29H,1-4H3,(H,26,27,28)/t10-/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-2-methylpropan-2-ol?

1-[3-[(1R)-1-[(6-bromo-2-methylpyrido[3,4-d]pyrimidin-4-yl)amino]ethyl]-2-fluorophenyl]-1,1-difluoro-2-methylpropan-2-ol has a molecular weight of 469.31 g/mol, XLogP of 5.27, 5 rotatable bonds, 2 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-2-methylpropan-2-ol is sourced from PubChem (CID 166073257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).