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);but-2-yne;ethanol;bis(2-(6-fluoro-5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane);propane;pyrimidin-5-ylboronic acid;tetrahydrate

C99H135BBrF2N23O13 — CID 158975643

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);but-2-yne;ethanol;bis(2-(6-fluoro-5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane);propane;pyrimidin-5-ylboronic acid;tetrahydrate

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);but-2-yne;ethanol;bis(2-(6-fluoro-5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane);propane;pyrimidin-5-ylboronic acid;tetrahydrate (PubChem CID 158975643) has the molecular formula C99H135BBrF2N23O13 and a molecular weight of 1984.03 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);but-2-yne;ethanol;bis(2-(6-fluoro-5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane);propane;pyrimidin-5-ylboronic acid;tetrahydrate.

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);but-2-yne;ethanol;bis(2-(6-fluoro-5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane);propane;pyrimidin-5-ylboronic acid;tetrahydrate
• PubChem CID: 158975643
• Molecular Formula: C99H135BBrF2N23O13
• Molecular Weight: 1984.03 g/mol
• Exact Mass: 1981.99
• 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);but-2-yne;ethanol;bis(2-(6-fluoro-5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane);propane;pyrimidin-5-ylboronic acid;tetrahydrate
• SMILES: CC#CC.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.O.O.O.O.OB(O)c1cncnc1
• InChI: InChI=1S/2C20H25N5O2.C16H22BrN3O2.2C15H15FN4.C4H5BN2O2.C4H6.C3H8.C2H6O.4H2O/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;1-3-4-2;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;1-2H3;3H2,1-2H3;3H,2H2,1H3;4*1H2
• InChIKey: FXIQUDWPUSNRJQ-UHFFFAOYSA-N
• XLogP: 12.31
• TPSA: 570.78 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 29
• Rotatable Bonds: 10
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1984.03
LogP ≤ 5	12.31
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_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);but-2-yne;ethanol;bis(2-(6-fluoro-5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane);propane;pyrimidin-5-ylboronic acid;tetrahydrate?

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);but-2-yne;ethanol;bis(2-(6-fluoro-5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane);propane;pyrimidin-5-ylboronic acid;tetrahydrate (CID 158975643) 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);but-2-yne;ethanol;bis(2-(6-fluoro-5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane);propane;pyrimidin-5-ylboronic acid;tetrahydrate.

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);but-2-yne;ethanol;bis(2-(6-fluoro-5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane);propane;pyrimidin-5-ylboronic acid;tetrahydrate?

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);but-2-yne;ethanol;bis(2-(6-fluoro-5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane);propane;pyrimidin-5-ylboronic acid;tetrahydrate is CC#CC.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.O.O.O.O.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);but-2-yne;ethanol;bis(2-(6-fluoro-5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane);propane;pyrimidin-5-ylboronic acid;tetrahydrate?

The InChIKey is FXIQUDWPUSNRJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H25N5O2.C16H22BrN3O2.2C15H15FN4.C4H5BN2O2.C4H6.C3H8.C2H6O.4H2O/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;1-3-4-2;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;1-2H3;3H2,1-2H3;3H,2H2,1H3;4*1H2.

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);but-2-yne;ethanol;bis(2-(6-fluoro-5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane);propane;pyrimidin-5-ylboronic acid;tetrahydrate?

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);but-2-yne;ethanol;bis(2-(6-fluoro-5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane);propane;pyrimidin-5-ylboronic acid;tetrahydrate has a molecular weight of 1984.03 g/mol, XLogP of 12.31, 10 rotatable bonds, 8 hydrogen bond donors, and 29 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);but-2-yne;ethanol;bis(2-(6-fluoro-5-pyrimidin-5-yl-3-pyridinyl)-7-azabicyclo[2.2.1]heptane);propane;pyrimidin-5-ylboronic acid;tetrahydrate is sourced from PubChem (CID 158975643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).