2-[[5-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]-methylamino]-2-methoxybutanoic acid

C22H25BrFN5O4S — CID 67534262

About 2-[[5-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]-methylamino]-2-methoxybutanoic acid

2-[[5-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]-methylamino]-2-methoxybutanoic acid (PubChem CID 67534262) has the molecular formula C22H25BrFN5O4S and a molecular weight of 554.44 g/mol. Its IUPAC name is 2-[[5-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]-methylamino]-2-methoxybutanoic acid.

Molecular Properties

• Compound Name: 2-[[5-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]-methylamino]-2-methoxybutanoic acid
• PubChem CID: 67534262
• Molecular Formula: C22H25BrFN5O4S
• Molecular Weight: 554.44 g/mol
• Exact Mass: 553.08
• IUPAC Name: 2-[[5-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]-methylamino]-2-methoxybutanoic acid
• SMILES: CCC(OC)(C(=O)O)N(C)c1nc2cnc(N3CCC(Oc4cc(F)ccc4Br)CC3)nc2s1
• InChI: InChI=1S/C22H25BrFN5O4S/c1-4-22(32-3,19(30)31)28(2)21-26-16-12-25-20(27-18(16)34-21)29-9-7-14(8-10-29)33-17-11-13(24)5-6-15(17)23/h5-6,11-12,14H,4,7-10H2,1-3H3,(H,30,31)
• InChIKey: AFICPFHJNAMLGO-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 100.91 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.44
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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 2-[[5-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]-methylamino]-2-methoxybutanoic acid?

The IUPAC name of 2-[[5-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]-methylamino]-2-methoxybutanoic acid (CID 67534262) is 2-[[5-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]-methylamino]-2-methoxybutanoic acid.

What is the SMILES notation for 2-[[5-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]-methylamino]-2-methoxybutanoic acid?

The canonical SMILES for 2-[[5-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]-methylamino]-2-methoxybutanoic acid is CCC(OC)(C(=O)O)N(C)c1nc2cnc(N3CCC(Oc4cc(F)ccc4Br)CC3)nc2s1.

What is the InChIKey of 2-[[5-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]-methylamino]-2-methoxybutanoic acid?

The InChIKey is AFICPFHJNAMLGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrFN5O4S/c1-4-22(32-3,19(30)31)28(2)21-26-16-12-25-20(27-18(16)34-21)29-9-7-14(8-10-29)33-17-11-13(24)5-6-15(17)23/h5-6,11-12,14H,4,7-10H2,1-3H3,(H,30,31).

What are the key properties of 2-[[5-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]-methylamino]-2-methoxybutanoic acid?

2-[[5-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]-methylamino]-2-methoxybutanoic acid has a molecular weight of 554.44 g/mol, XLogP of 4.31, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[4-(2-bromo-5-fluorophenoxy)piperidin-1-yl]-[1,3]thiazolo[5,4-d]pyrimidin-2-yl]-methylamino]-2-methoxybutanoic acid is sourced from PubChem (CID 67534262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).