tert-butyl 2-(6-amino-5-bromo-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;bis(tert-butyl 2-(6-amino-5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate);ethanol;bis(2-(6-fluoro-5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane);1-hydroperoxyperoxybut-2-yne;propane;pyrimidin-5-ylboronic acid

C99H127BBrF2N23O13 — CID 159607928

About tert-butyl 2-(6-amino-5-bromo-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;bis(tert-butyl 2-(6-amino-5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate);ethanol;bis(2-(6-fluoro-5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane);1-hydroperoxyperoxybut-2-yne;propane;pyrimidin-5-ylboronic acid

tert-butyl 2-(6-amino-5-bromo-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;bis(tert-butyl 2-(6-amino-5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate);ethanol;bis(2-(6-fluoro-5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane);1-hydroperoxyperoxybut-2-yne;propane;pyrimidin-5-ylboronic acid (PubChem CID 159607928) has the molecular formula C99H127BBrF2N23O13 and a molecular weight of 1975.96 g/mol. Its IUPAC name is tert-butyl 2-(6-amino-5-bromo-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;bis(tert-butyl 2-(6-amino-5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate);ethanol;bis(2-(6-fluoro-5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane);1-hydroperoxyperoxybut-2-yne;propane;pyrimidin-5-ylboronic acid.

Molecular Properties

• Compound Name: tert-butyl 2-(6-amino-5-bromo-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;bis(tert-butyl 2-(6-amino-5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate);ethanol;bis(2-(6-fluoro-5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane);1-hydroperoxyperoxybut-2-yne;propane;pyrimidin-5-ylboronic acid
• PubChem CID: 159607928
• Molecular Formula: C99H127BBrF2N23O13
• Molecular Weight: 1975.96 g/mol
• Exact Mass: 1973.92
• IUPAC Name: tert-butyl 2-(6-amino-5-bromo-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;bis(tert-butyl 2-(6-amino-5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate);ethanol;bis(2-(6-fluoro-5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane);1-hydroperoxyperoxybut-2-yne;propane;pyrimidin-5-ylboronic acid
• SMILES: CC#CCOOOO.CC(C)(C)OC(=O)N1C2CCC1C(c1cnc(N)c(-c3cncnc3)c1)C2.CC(C)(C)OC(=O)N1C2CCC1C(c1cnc(N)c(-c3cncnc3)c1)C2.CC(C)(C)OC(=O)N1C2CCC1C(c1cnc(N)c(Br)c1)C2.CCC.CCO.Fc1ncc(C2CC3CCC2N3)cc1-c1cncnc1.Fc1ncc(C2CC3CCC2N3)cc1-c1cncnc1.OB(O)c1cncnc1
• InChI: InChI=1S/2C20H25N5O2.C16H22BrN3O2.2C15H15FN4.C4H5BN2O2.C4H6O4.C3H8.C2H6O/c2*1-20(2,3)27-19(26)25-14-4-5-17(25)15(7-14)12-6-16(18(21)24-10-12)13-8-22-11-23-9-13;1-16(2,3)22-15(21)20-10-4-5-13(20)11(7-10)9-6-12(17)14(18)19-8-9;2*16-15-13(10-5-17-8-18-6-10)3-9(7-19-15)12-4-11-1-2-14(12)20-11;8-5(9)4-1-6-3-7-2-4;1-2-3-4-6-8-7-5;1-3-2;1-2-3/h2*6,8-11,14-15,17H,4-5,7H2,1-3H3,(H2,21,24);6,8,10-11,13H,4-5,7H2,1-3H3,(H2,18,19);2*3,5-8,11-12,14,20H,1-2,4H2;1-3,8-9H;5H,4H2,1H3;3H2,1-2H3;3H,2H2,1H3
• InChIKey: MMHVLIMPZIJIIH-UHFFFAOYSA-N
• XLogP: 14.94
• TPSA: 492.70 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 33
• Rotatable Bonds: 13
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1975.96
LogP ≤ 5	14.94
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(6-amino-5-bromo-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;bis(tert-butyl 2-(6-amino-5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate);ethanol;bis(2-(6-fluoro-5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane);1-hydroperoxyperoxybut-2-yne;propane;pyrimidin-5-ylboronic acid?

The IUPAC name of tert-butyl 2-(6-amino-5-bromo-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;bis(tert-butyl 2-(6-amino-5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate);ethanol;bis(2-(6-fluoro-5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane);1-hydroperoxyperoxybut-2-yne;propane;pyrimidin-5-ylboronic acid (CID 159607928) is tert-butyl 2-(6-amino-5-bromo-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;bis(tert-butyl 2-(6-amino-5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate);ethanol;bis(2-(6-fluoro-5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane);1-hydroperoxyperoxybut-2-yne;propane;pyrimidin-5-ylboronic acid.

What is the SMILES notation for tert-butyl 2-(6-amino-5-bromo-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;bis(tert-butyl 2-(6-amino-5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate);ethanol;bis(2-(6-fluoro-5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane);1-hydroperoxyperoxybut-2-yne;propane;pyrimidin-5-ylboronic acid?

The canonical SMILES for tert-butyl 2-(6-amino-5-bromo-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;bis(tert-butyl 2-(6-amino-5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate);ethanol;bis(2-(6-fluoro-5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane);1-hydroperoxyperoxybut-2-yne;propane;pyrimidin-5-ylboronic acid is CC#CCOOOO.CC(C)(C)OC(=O)N1C2CCC1C(c1cnc(N)c(-c3cncnc3)c1)C2.CC(C)(C)OC(=O)N1C2CCC1C(c1cnc(N)c(-c3cncnc3)c1)C2.CC(C)(C)OC(=O)N1C2CCC1C(c1cnc(N)c(Br)c1)C2.CCC.CCO.Fc1ncc(C2CC3CCC2N3)cc1-c1cncnc1.Fc1ncc(C2CC3CCC2N3)cc1-c1cncnc1.OB(O)c1cncnc1.

What is the InChIKey of tert-butyl 2-(6-amino-5-bromo-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;bis(tert-butyl 2-(6-amino-5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate);ethanol;bis(2-(6-fluoro-5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane);1-hydroperoxyperoxybut-2-yne;propane;pyrimidin-5-ylboronic acid?

The InChIKey is MMHVLIMPZIJIIH-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H25N5O2.C16H22BrN3O2.2C15H15FN4.C4H5BN2O2.C4H6O4.C3H8.C2H6O/c2*1-20(2,3)27-19(26)25-14-4-5-17(25)15(7-14)12-6-16(18(21)24-10-12)13-8-22-11-23-9-13;1-16(2,3)22-15(21)20-10-4-5-13(20)11(7-10)9-6-12(17)14(18)19-8-9;2*16-15-13(10-5-17-8-18-6-10)3-9(7-19-15)12-4-11-1-2-14(12)20-11;8-5(9)4-1-6-3-7-2-4;1-2-3-4-6-8-7-5;1-3-2;1-2-3/h2*6,8-11,14-15,17H,4-5,7H2,1-3H3,(H2,21,24);6,8,10-11,13H,4-5,7H2,1-3H3,(H2,18,19);2*3,5-8,11-12,14,20H,1-2,4H2;1-3,8-9H;5H,4H2,1H3;3H2,1-2H3;3H,2H2,1H3.

What are the key properties of tert-butyl 2-(6-amino-5-bromo-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;bis(tert-butyl 2-(6-amino-5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate);ethanol;bis(2-(6-fluoro-5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane);1-hydroperoxyperoxybut-2-yne;propane;pyrimidin-5-ylboronic acid?

tert-butyl 2-(6-amino-5-bromo-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;bis(tert-butyl 2-(6-amino-5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate);ethanol;bis(2-(6-fluoro-5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane);1-hydroperoxyperoxybut-2-yne;propane;pyrimidin-5-ylboronic acid has a molecular weight of 1975.96 g/mol, XLogP of 14.94, 13 rotatable bonds, 9 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-(6-amino-5-bromo-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate;bis(tert-butyl 2-(6-amino-5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane-7-carboxylate);ethanol;bis(2-(6-fluoro-5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane);1-hydroperoxyperoxybut-2-yne;propane;pyrimidin-5-ylboronic acid is sourced from PubChem (CID 159607928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).