5-bromo-2-[1-[1-(5-cyclopropylpyrimidin-2-yl)piperidin-4-yl]ethoxy]-[1,3]thiazolo[5,4-b]pyridine;2-[1-[1-(5-cyclopropylpyrimidin-2-yl)piperidin-4-yl]ethoxy]-5-(6-methylsulfanyl-3-pyridinyl)-[1,3]thiazolo[5,4-b]pyridine;2-methylsulfanyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

C58H68BBrN12O4S4 — CID 158577087

About 5-bromo-2-[1-[1-(5-cyclopropylpyrimidin-2-yl)piperidin-4-yl]ethoxy]-[1,3]thiazolo[5,4-b]pyridine;2-[1-[1-(5-cyclopropylpyrimidin-2-yl)piperidin-4-yl]ethoxy]-5-(6-methylsulfanyl-3-pyridinyl)-[1,3]thiazolo[5,4-b]pyridine;2-methylsulfanyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

5-bromo-2-[1-[1-(5-cyclopropylpyrimidin-2-yl)piperidin-4-yl]ethoxy]-[1,3]thiazolo[5,4-b]pyridine;2-[1-[1-(5-cyclopropylpyrimidin-2-yl)piperidin-4-yl]ethoxy]-5-(6-methylsulfanyl-3-pyridinyl)-[1,3]thiazolo[5,4-b]pyridine;2-methylsulfanyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (PubChem CID 158577087) has the molecular formula C58H68BBrN12O4S4 and a molecular weight of 1216.25 g/mol. Its IUPAC name is 5-bromo-2-[1-[1-(5-cyclopropylpyrimidin-2-yl)piperidin-4-yl]ethoxy]-[1,3]thiazolo[5,4-b]pyridine;2-[1-[1-(5-cyclopropylpyrimidin-2-yl)piperidin-4-yl]ethoxy]-5-(6-methylsulfanyl-3-pyridinyl)-[1,3]thiazolo[5,4-b]pyridine;2-methylsulfanyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.

Molecular Properties

• Compound Name: 5-bromo-2-[1-[1-(5-cyclopropylpyrimidin-2-yl)piperidin-4-yl]ethoxy]-[1,3]thiazolo[5,4-b]pyridine;2-[1-[1-(5-cyclopropylpyrimidin-2-yl)piperidin-4-yl]ethoxy]-5-(6-methylsulfanyl-3-pyridinyl)-[1,3]thiazolo[5,4-b]pyridine;2-methylsulfanyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• PubChem CID: 158577087
• Molecular Formula: C58H68BBrN12O4S4
• Molecular Weight: 1216.25 g/mol
• Exact Mass: 1214.36
• IUPAC Name: 5-bromo-2-[1-[1-(5-cyclopropylpyrimidin-2-yl)piperidin-4-yl]ethoxy]-[1,3]thiazolo[5,4-b]pyridine;2-[1-[1-(5-cyclopropylpyrimidin-2-yl)piperidin-4-yl]ethoxy]-5-(6-methylsulfanyl-3-pyridinyl)-[1,3]thiazolo[5,4-b]pyridine;2-methylsulfanyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• SMILES: CC(Oc1nc2ccc(Br)nc2s1)C1CCN(c2ncc(C3CC3)cn2)CC1.CSc1ccc(-c2ccc3nc(OC(C)C4CCN(c5ncc(C6CC6)cn5)CC4)sc3n2)cn1.CSc1ccc(B2OC(C)(C)C(C)(C)O2)cn1
• InChI: InChI=1S/C26H28N6OS2.C20H22BrN5OS.C12H18BNO2S/c1-16(17-9-11-32(12-10-17)25-28-14-20(15-29-25)18-3-4-18)33-26-31-22-7-6-21(30-24(22)35-26)19-5-8-23(34-2)27-13-19;1-12(27-20-24-16-4-5-17(21)25-18(16)28-20)13-6-8-26(9-7-13)19-22-10-15(11-23-19)14-2-3-14;1-11(2)12(3,4)16-13(15-11)9-6-7-10(17-5)14-8-9/h5-8,13-18H,3-4,9-12H2,1-2H3;4-5,10-14H,2-3,6-9H2,1H3;6-8H,1-5H3
• InChIKey: HSUHPDFAOAVWTI-UHFFFAOYSA-N
• XLogP: 12.73
• TPSA: 172.30 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 14
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1216.25
LogP ≤ 5	12.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

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 5-bromo-2-[1-[1-(5-cyclopropylpyrimidin-2-yl)piperidin-4-yl]ethoxy]-[1,3]thiazolo[5,4-b]pyridine;2-[1-[1-(5-cyclopropylpyrimidin-2-yl)piperidin-4-yl]ethoxy]-5-(6-methylsulfanyl-3-pyridinyl)-[1,3]thiazolo[5,4-b]pyridine;2-methylsulfanyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?

The IUPAC name of 5-bromo-2-[1-[1-(5-cyclopropylpyrimidin-2-yl)piperidin-4-yl]ethoxy]-[1,3]thiazolo[5,4-b]pyridine;2-[1-[1-(5-cyclopropylpyrimidin-2-yl)piperidin-4-yl]ethoxy]-5-(6-methylsulfanyl-3-pyridinyl)-[1,3]thiazolo[5,4-b]pyridine;2-methylsulfanyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine (CID 158577087) is 5-bromo-2-[1-[1-(5-cyclopropylpyrimidin-2-yl)piperidin-4-yl]ethoxy]-[1,3]thiazolo[5,4-b]pyridine;2-[1-[1-(5-cyclopropylpyrimidin-2-yl)piperidin-4-yl]ethoxy]-5-(6-methylsulfanyl-3-pyridinyl)-[1,3]thiazolo[5,4-b]pyridine;2-methylsulfanyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine.

What is the SMILES notation for 5-bromo-2-[1-[1-(5-cyclopropylpyrimidin-2-yl)piperidin-4-yl]ethoxy]-[1,3]thiazolo[5,4-b]pyridine;2-[1-[1-(5-cyclopropylpyrimidin-2-yl)piperidin-4-yl]ethoxy]-5-(6-methylsulfanyl-3-pyridinyl)-[1,3]thiazolo[5,4-b]pyridine;2-methylsulfanyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?

The canonical SMILES for 5-bromo-2-[1-[1-(5-cyclopropylpyrimidin-2-yl)piperidin-4-yl]ethoxy]-[1,3]thiazolo[5,4-b]pyridine;2-[1-[1-(5-cyclopropylpyrimidin-2-yl)piperidin-4-yl]ethoxy]-5-(6-methylsulfanyl-3-pyridinyl)-[1,3]thiazolo[5,4-b]pyridine;2-methylsulfanyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is CC(Oc1nc2ccc(Br)nc2s1)C1CCN(c2ncc(C3CC3)cn2)CC1.CSc1ccc(-c2ccc3nc(OC(C)C4CCN(c5ncc(C6CC6)cn5)CC4)sc3n2)cn1.CSc1ccc(B2OC(C)(C)C(C)(C)O2)cn1.

What is the InChIKey of 5-bromo-2-[1-[1-(5-cyclopropylpyrimidin-2-yl)piperidin-4-yl]ethoxy]-[1,3]thiazolo[5,4-b]pyridine;2-[1-[1-(5-cyclopropylpyrimidin-2-yl)piperidin-4-yl]ethoxy]-5-(6-methylsulfanyl-3-pyridinyl)-[1,3]thiazolo[5,4-b]pyridine;2-methylsulfanyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?

The InChIKey is HSUHPDFAOAVWTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N6OS2.C20H22BrN5OS.C12H18BNO2S/c1-16(17-9-11-32(12-10-17)25-28-14-20(15-29-25)18-3-4-18)33-26-31-22-7-6-21(30-24(22)35-26)19-5-8-23(34-2)27-13-19;1-12(27-20-24-16-4-5-17(21)25-18(16)28-20)13-6-8-26(9-7-13)19-22-10-15(11-23-19)14-2-3-14;1-11(2)12(3,4)16-13(15-11)9-6-7-10(17-5)14-8-9/h5-8,13-18H,3-4,9-12H2,1-2H3;4-5,10-14H,2-3,6-9H2,1H3;6-8H,1-5H3.

What are the key properties of 5-bromo-2-[1-[1-(5-cyclopropylpyrimidin-2-yl)piperidin-4-yl]ethoxy]-[1,3]thiazolo[5,4-b]pyridine;2-[1-[1-(5-cyclopropylpyrimidin-2-yl)piperidin-4-yl]ethoxy]-5-(6-methylsulfanyl-3-pyridinyl)-[1,3]thiazolo[5,4-b]pyridine;2-methylsulfanyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine?

5-bromo-2-[1-[1-(5-cyclopropylpyrimidin-2-yl)piperidin-4-yl]ethoxy]-[1,3]thiazolo[5,4-b]pyridine;2-[1-[1-(5-cyclopropylpyrimidin-2-yl)piperidin-4-yl]ethoxy]-5-(6-methylsulfanyl-3-pyridinyl)-[1,3]thiazolo[5,4-b]pyridine;2-methylsulfanyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine has a molecular weight of 1216.25 g/mol, XLogP of 12.73, 14 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromo-2-[1-[1-(5-cyclopropylpyrimidin-2-yl)piperidin-4-yl]ethoxy]-[1,3]thiazolo[5,4-b]pyridine;2-[1-[1-(5-cyclopropylpyrimidin-2-yl)piperidin-4-yl]ethoxy]-5-(6-methylsulfanyl-3-pyridinyl)-[1,3]thiazolo[5,4-b]pyridine;2-methylsulfanyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine is sourced from PubChem (CID 158577087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).