6-bromopyridin-2-amine;6-(1-pyridin-3-ylpyrazol-4-yl)pyridin-2-amine;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyridine

C32H34BBrN10O2 — CID 157392316

About 6-bromopyridin-2-amine;6-(1-pyridin-3-ylpyrazol-4-yl)pyridin-2-amine;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyridine

6-bromopyridin-2-amine;6-(1-pyridin-3-ylpyrazol-4-yl)pyridin-2-amine;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyridine (PubChem CID 157392316) has the molecular formula C32H34BBrN10O2 and a molecular weight of 681.41 g/mol. Its IUPAC name is 6-bromopyridin-2-amine;6-(1-pyridin-3-ylpyrazol-4-yl)pyridin-2-amine;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyridine.

Molecular Properties

• Compound Name: 6-bromopyridin-2-amine;6-(1-pyridin-3-ylpyrazol-4-yl)pyridin-2-amine;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyridine
• PubChem CID: 157392316
• Molecular Formula: C32H34BBrN10O2
• Molecular Weight: 681.41 g/mol
• Exact Mass: 680.21
• IUPAC Name: 6-bromopyridin-2-amine;6-(1-pyridin-3-ylpyrazol-4-yl)pyridin-2-amine;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyridine
• SMILES: CC1(C)OB(c2cnn(-c3cccnc3)c2)OC1(C)C.Nc1cccc(-c2cnn(-c3cccnc3)c2)n1.Nc1cccc(Br)n1
• InChI: InChI=1S/C14H18BN3O2.C13H11N5.C5H5BrN2/c1-13(2)14(3,4)20-15(19-13)11-8-17-18(10-11)12-6-5-7-16-9-12;14-13-5-1-4-12(17-13)10-7-16-18(9-10)11-3-2-6-15-8-11;6-4-2-1-3-5(7)8-4/h5-10H,1-4H3;1-9H,(H2,14,17);1-3H,(H2,7,8)
• InChIKey: BMDNJKSPOLUDOB-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 157.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.41
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-bromopyridin-2-amine;6-(1-pyridin-3-ylpyrazol-4-yl)pyridin-2-amine;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyridine?

The IUPAC name of 6-bromopyridin-2-amine;6-(1-pyridin-3-ylpyrazol-4-yl)pyridin-2-amine;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyridine (CID 157392316) is 6-bromopyridin-2-amine;6-(1-pyridin-3-ylpyrazol-4-yl)pyridin-2-amine;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyridine.

What is the SMILES notation for 6-bromopyridin-2-amine;6-(1-pyridin-3-ylpyrazol-4-yl)pyridin-2-amine;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyridine?

The canonical SMILES for 6-bromopyridin-2-amine;6-(1-pyridin-3-ylpyrazol-4-yl)pyridin-2-amine;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyridine is CC1(C)OB(c2cnn(-c3cccnc3)c2)OC1(C)C.Nc1cccc(-c2cnn(-c3cccnc3)c2)n1.Nc1cccc(Br)n1.

What is the InChIKey of 6-bromopyridin-2-amine;6-(1-pyridin-3-ylpyrazol-4-yl)pyridin-2-amine;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyridine?

The InChIKey is BMDNJKSPOLUDOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BN3O2.C13H11N5.C5H5BrN2/c1-13(2)14(3,4)20-15(19-13)11-8-17-18(10-11)12-6-5-7-16-9-12;14-13-5-1-4-12(17-13)10-7-16-18(9-10)11-3-2-6-15-8-11;6-4-2-1-3-5(7)8-4/h5-10H,1-4H3;1-9H,(H2,14,17);1-3H,(H2,7,8).

What are the key properties of 6-bromopyridin-2-amine;6-(1-pyridin-3-ylpyrazol-4-yl)pyridin-2-amine;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyridine?

6-bromopyridin-2-amine;6-(1-pyridin-3-ylpyrazol-4-yl)pyridin-2-amine;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyridine has a molecular weight of 681.41 g/mol, XLogP of 4.90, 4 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromopyridin-2-amine;6-(1-pyridin-3-ylpyrazol-4-yl)pyridin-2-amine;3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]pyridine is sourced from PubChem (CID 157392316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).