4-bromopyridin-2-amine;tert-butyl 2-[5-(2-amino-4-pyridinyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate

C48H64BBrN8O6 — CID 158127077

About 4-bromopyridin-2-amine;tert-butyl 2-[5-(2-amino-4-pyridinyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate

4-bromopyridin-2-amine;tert-butyl 2-[5-(2-amino-4-pyridinyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate (PubChem CID 158127077) has the molecular formula C48H64BBrN8O6 and a molecular weight of 939.81 g/mol. Its IUPAC name is 4-bromopyridin-2-amine;tert-butyl 2-[5-(2-amino-4-pyridinyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate.

Molecular Properties

• Compound Name: 4-bromopyridin-2-amine;tert-butyl 2-[5-(2-amino-4-pyridinyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate
• PubChem CID: 158127077
• Molecular Formula: C48H64BBrN8O6
• Molecular Weight: 939.81 g/mol
• Exact Mass: 938.42
• IUPAC Name: 4-bromopyridin-2-amine;tert-butyl 2-[5-(2-amino-4-pyridinyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate
• SMILES: CC(C)(C)OC(=O)N1C2CCC1C(c1cncc(-c3ccnc(N)c3)c1)C2.CC(C)(C)OC(=O)N1C2CCC1C(c1cncc(B3OC(C)(C)C(C)(C)O3)c1)C2.Nc1cc(Br)ccn1
• InChI: InChI=1S/C22H33BN2O4.C21H26N4O2.C5H5BrN2/c1-20(2,3)27-19(26)25-16-8-9-18(25)17(11-16)14-10-15(13-24-12-14)23-28-21(4,5)22(6,7)29-23;1-21(2,3)27-20(26)25-16-4-5-18(25)17(10-16)15-8-14(11-23-12-15)13-6-7-24-19(22)9-13;6-4-1-2-8-5(7)3-4/h10,12-13,16-18H,8-9,11H2,1-7H3;6-9,11-12,16-18H,4-5,10H2,1-3H3,(H2,22,24);1-3H,(H2,7,8)
• InChIKey: FSHUKCDXESBXKN-UHFFFAOYSA-N
• XLogP: 9.04
• TPSA: 181.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 4
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	939.81
LogP ≤ 5	9.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-bromopyridin-2-amine;tert-butyl 2-[5-(2-amino-4-pyridinyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate?

The IUPAC name of 4-bromopyridin-2-amine;tert-butyl 2-[5-(2-amino-4-pyridinyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate (CID 158127077) is 4-bromopyridin-2-amine;tert-butyl 2-[5-(2-amino-4-pyridinyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate.

What is the SMILES notation for 4-bromopyridin-2-amine;tert-butyl 2-[5-(2-amino-4-pyridinyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate?

The canonical SMILES for 4-bromopyridin-2-amine;tert-butyl 2-[5-(2-amino-4-pyridinyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate is CC(C)(C)OC(=O)N1C2CCC1C(c1cncc(-c3ccnc(N)c3)c1)C2.CC(C)(C)OC(=O)N1C2CCC1C(c1cncc(B3OC(C)(C)C(C)(C)O3)c1)C2.Nc1cc(Br)ccn1.

What is the InChIKey of 4-bromopyridin-2-amine;tert-butyl 2-[5-(2-amino-4-pyridinyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate?

The InChIKey is FSHUKCDXESBXKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33BN2O4.C21H26N4O2.C5H5BrN2/c1-20(2,3)27-19(26)25-16-8-9-18(25)17(11-16)14-10-15(13-24-12-14)23-28-21(4,5)22(6,7)29-23;1-21(2,3)27-20(26)25-16-4-5-18(25)17(10-16)15-8-14(11-23-12-15)13-6-7-24-19(22)9-13;6-4-1-2-8-5(7)3-4/h10,12-13,16-18H,8-9,11H2,1-7H3;6-9,11-12,16-18H,4-5,10H2,1-3H3,(H2,22,24);1-3H,(H2,7,8).

What are the key properties of 4-bromopyridin-2-amine;tert-butyl 2-[5-(2-amino-4-pyridinyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate?

4-bromopyridin-2-amine;tert-butyl 2-[5-(2-amino-4-pyridinyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate has a molecular weight of 939.81 g/mol, XLogP of 9.04, 4 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromopyridin-2-amine;tert-butyl 2-[5-(2-amino-4-pyridinyl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate;tert-butyl 2-[5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-pyridinyl]-7-azabicyclo[2.2.1]heptane-7-carboxylate is sourced from PubChem (CID 158127077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).