azetidine;[5-(azetidine-1-carbonyl)-6-methyl-3-pyridinyl]boronic acid;azetidin-1-yl-(5-bromo-2-methyl-3-pyridinyl)methanone;azetidin-1-yl-[5-[2-[(2-methoxypyrimidin-4-yl)amino]-4-pyridinyl]-2-methyl-3-pyridinyl]methanone;5-bromo-2-methylpyridine-3-carboxylic acid;N-(4-chloro-2-pyridinyl)-2-methylpyrimidin-4-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

C72H90B3Br2ClN16O12 — CID 157475419

About azetidine;[5-(azetidine-1-carbonyl)-6-methyl-3-pyridinyl]boronic acid;azetidin-1-yl-(5-bromo-2-methyl-3-pyridinyl)methanone;azetidin-1-yl-[5-[2-[(2-methoxypyrimidin-4-yl)amino]-4-pyridinyl]-2-methyl-3-pyridinyl]methanone;5-bromo-2-methylpyridine-3-carboxylic acid;N-(4-chloro-2-pyridinyl)-2-methylpyrimidin-4-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

azetidine;[5-(azetidine-1-carbonyl)-6-methyl-3-pyridinyl]boronic acid;azetidin-1-yl-(5-bromo-2-methyl-3-pyridinyl)methanone;azetidin-1-yl-[5-[2-[(2-methoxypyrimidin-4-yl)amino]-4-pyridinyl]-2-methyl-3-pyridinyl]methanone;5-bromo-2-methylpyridine-3-carboxylic acid;N-(4-chloro-2-pyridinyl)-2-methylpyrimidin-4-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 157475419) has the molecular formula C72H90B3Br2ClN16O12 and a molecular weight of 1599.31 g/mol. Its IUPAC name is azetidine;[5-(azetidine-1-carbonyl)-6-methyl-3-pyridinyl]boronic acid;azetidin-1-yl-(5-bromo-2-methyl-3-pyridinyl)methanone;azetidin-1-yl-[5-[2-[(2-methoxypyrimidin-4-yl)amino]-4-pyridinyl]-2-methyl-3-pyridinyl]methanone;5-bromo-2-methylpyridine-3-carboxylic acid;N-(4-chloro-2-pyridinyl)-2-methylpyrimidin-4-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: azetidine;[5-(azetidine-1-carbonyl)-6-methyl-3-pyridinyl]boronic acid;azetidin-1-yl-(5-bromo-2-methyl-3-pyridinyl)methanone;azetidin-1-yl-[5-[2-[(2-methoxypyrimidin-4-yl)amino]-4-pyridinyl]-2-methyl-3-pyridinyl]methanone;5-bromo-2-methylpyridine-3-carboxylic acid;N-(4-chloro-2-pyridinyl)-2-methylpyrimidin-4-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• PubChem CID: 157475419
• Molecular Formula: C72H90B3Br2ClN16O12
• Molecular Weight: 1599.31 g/mol
• Exact Mass: 1596.53
• IUPAC Name: azetidine;[5-(azetidine-1-carbonyl)-6-methyl-3-pyridinyl]boronic acid;azetidin-1-yl-(5-bromo-2-methyl-3-pyridinyl)methanone;azetidin-1-yl-[5-[2-[(2-methoxypyrimidin-4-yl)amino]-4-pyridinyl]-2-methyl-3-pyridinyl]methanone;5-bromo-2-methylpyridine-3-carboxylic acid;N-(4-chloro-2-pyridinyl)-2-methylpyrimidin-4-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
• SMILES: C1CNC1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.COc1nccc(Nc2cc(-c3cnc(C)c(C(=O)N4CCC4)c3)ccn2)n1.Cc1ncc(B(O)O)cc1C(=O)N1CCC1.Cc1ncc(Br)cc1C(=O)N1CCC1.Cc1ncc(Br)cc1C(=O)O.Cc1nccc(Nc2cc(Cl)ccn2)n1
• InChI: InChI=1S/C20H20N6O2.C12H24B2O4.C10H13BN2O3.C10H11BrN2O.C10H9ClN4.C7H6BrNO2.C3H7N/c1-13-16(19(27)26-8-3-9-26)10-15(12-23-13)14-4-6-21-18(11-14)24-17-5-7-22-20(25-17)28-2;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-7-9(10(14)13-3-2-4-13)5-8(6-12-7)11(15)16;1-7-9(5-8(11)6-12-7)10(14)13-3-2-4-13;1-7-12-5-3-9(14-7)15-10-6-8(11)2-4-13-10;1-4-6(7(10)11)2-5(8)3-9-4;1-2-4-3-1/h4-7,10-12H,3,8-9H2,1-2H3,(H,21,22,24,25);1-8H3;5-6,15-16H,2-4H2,1H3;5-6H,2-4H2,1H3;2-6H,1H3,(H,12,13,14,15);2-3H,1H3,(H,10,11);4H,1-3H2
• InChIKey: BVNJPFQBUISBJS-UHFFFAOYSA-N
• XLogP: 10.41
• TPSA: 349.83 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 24
• Rotatable Bonds: 12
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1599.31
LogP ≤ 5	10.41
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of azetidine;[5-(azetidine-1-carbonyl)-6-methyl-3-pyridinyl]boronic acid;azetidin-1-yl-(5-bromo-2-methyl-3-pyridinyl)methanone;azetidin-1-yl-[5-[2-[(2-methoxypyrimidin-4-yl)amino]-4-pyridinyl]-2-methyl-3-pyridinyl]methanone;5-bromo-2-methylpyridine-3-carboxylic acid;N-(4-chloro-2-pyridinyl)-2-methylpyrimidin-4-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The IUPAC name of azetidine;[5-(azetidine-1-carbonyl)-6-methyl-3-pyridinyl]boronic acid;azetidin-1-yl-(5-bromo-2-methyl-3-pyridinyl)methanone;azetidin-1-yl-[5-[2-[(2-methoxypyrimidin-4-yl)amino]-4-pyridinyl]-2-methyl-3-pyridinyl]methanone;5-bromo-2-methylpyridine-3-carboxylic acid;N-(4-chloro-2-pyridinyl)-2-methylpyrimidin-4-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 157475419) is azetidine;[5-(azetidine-1-carbonyl)-6-methyl-3-pyridinyl]boronic acid;azetidin-1-yl-(5-bromo-2-methyl-3-pyridinyl)methanone;azetidin-1-yl-[5-[2-[(2-methoxypyrimidin-4-yl)amino]-4-pyridinyl]-2-methyl-3-pyridinyl]methanone;5-bromo-2-methylpyridine-3-carboxylic acid;N-(4-chloro-2-pyridinyl)-2-methylpyrimidin-4-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

What is the SMILES notation for azetidine;[5-(azetidine-1-carbonyl)-6-methyl-3-pyridinyl]boronic acid;azetidin-1-yl-(5-bromo-2-methyl-3-pyridinyl)methanone;azetidin-1-yl-[5-[2-[(2-methoxypyrimidin-4-yl)amino]-4-pyridinyl]-2-methyl-3-pyridinyl]methanone;5-bromo-2-methylpyridine-3-carboxylic acid;N-(4-chloro-2-pyridinyl)-2-methylpyrimidin-4-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The canonical SMILES for azetidine;[5-(azetidine-1-carbonyl)-6-methyl-3-pyridinyl]boronic acid;azetidin-1-yl-(5-bromo-2-methyl-3-pyridinyl)methanone;azetidin-1-yl-[5-[2-[(2-methoxypyrimidin-4-yl)amino]-4-pyridinyl]-2-methyl-3-pyridinyl]methanone;5-bromo-2-methylpyridine-3-carboxylic acid;N-(4-chloro-2-pyridinyl)-2-methylpyrimidin-4-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is C1CNC1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.COc1nccc(Nc2cc(-c3cnc(C)c(C(=O)N4CCC4)c3)ccn2)n1.Cc1ncc(B(O)O)cc1C(=O)N1CCC1.Cc1ncc(Br)cc1C(=O)N1CCC1.Cc1ncc(Br)cc1C(=O)O.Cc1nccc(Nc2cc(Cl)ccn2)n1.

What is the InChIKey of azetidine;[5-(azetidine-1-carbonyl)-6-methyl-3-pyridinyl]boronic acid;azetidin-1-yl-(5-bromo-2-methyl-3-pyridinyl)methanone;azetidin-1-yl-[5-[2-[(2-methoxypyrimidin-4-yl)amino]-4-pyridinyl]-2-methyl-3-pyridinyl]methanone;5-bromo-2-methylpyridine-3-carboxylic acid;N-(4-chloro-2-pyridinyl)-2-methylpyrimidin-4-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

The InChIKey is BVNJPFQBUISBJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O2.C12H24B2O4.C10H13BN2O3.C10H11BrN2O.C10H9ClN4.C7H6BrNO2.C3H7N/c1-13-16(19(27)26-8-3-9-26)10-15(12-23-13)14-4-6-21-18(11-14)24-17-5-7-22-20(25-17)28-2;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-7-9(10(14)13-3-2-4-13)5-8(6-12-7)11(15)16;1-7-9(5-8(11)6-12-7)10(14)13-3-2-4-13;1-7-12-5-3-9(14-7)15-10-6-8(11)2-4-13-10;1-4-6(7(10)11)2-5(8)3-9-4;1-2-4-3-1/h4-7,10-12H,3,8-9H2,1-2H3,(H,21,22,24,25);1-8H3;5-6,15-16H,2-4H2,1H3;5-6H,2-4H2,1H3;2-6H,1H3,(H,12,13,14,15);2-3H,1H3,(H,10,11);4H,1-3H2.

What are the key properties of azetidine;[5-(azetidine-1-carbonyl)-6-methyl-3-pyridinyl]boronic acid;azetidin-1-yl-(5-bromo-2-methyl-3-pyridinyl)methanone;azetidin-1-yl-[5-[2-[(2-methoxypyrimidin-4-yl)amino]-4-pyridinyl]-2-methyl-3-pyridinyl]methanone;5-bromo-2-methylpyridine-3-carboxylic acid;N-(4-chloro-2-pyridinyl)-2-methylpyrimidin-4-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?

azetidine;[5-(azetidine-1-carbonyl)-6-methyl-3-pyridinyl]boronic acid;azetidin-1-yl-(5-bromo-2-methyl-3-pyridinyl)methanone;azetidin-1-yl-[5-[2-[(2-methoxypyrimidin-4-yl)amino]-4-pyridinyl]-2-methyl-3-pyridinyl]methanone;5-bromo-2-methylpyridine-3-carboxylic acid;N-(4-chloro-2-pyridinyl)-2-methylpyrimidin-4-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane has a molecular weight of 1599.31 g/mol, XLogP of 10.41, 12 rotatable bonds, 6 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for azetidine;[5-(azetidine-1-carbonyl)-6-methyl-3-pyridinyl]boronic acid;azetidin-1-yl-(5-bromo-2-methyl-3-pyridinyl)methanone;azetidin-1-yl-[5-[2-[(2-methoxypyrimidin-4-yl)amino]-4-pyridinyl]-2-methyl-3-pyridinyl]methanone;5-bromo-2-methylpyridine-3-carboxylic acid;N-(4-chloro-2-pyridinyl)-2-methylpyrimidin-4-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is sourced from PubChem (CID 157475419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).