2-[2-chloro-6-(1H-indazol-4-yl)purin-9-yl]ethanol;2-(2,6-dichloropurin-9-yl)ethanol;2-[6-(1H-indazol-4-yl)-2-morpholin-4-ylpurin-9-yl]ethanol;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole

C52H53BCl3N19O6 — CID 159019837

About 2-[2-chloro-6-(1H-indazol-4-yl)purin-9-yl]ethanol;2-(2,6-dichloropurin-9-yl)ethanol;2-[6-(1H-indazol-4-yl)-2-morpholin-4-ylpurin-9-yl]ethanol;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole

2-[2-chloro-6-(1H-indazol-4-yl)purin-9-yl]ethanol;2-(2,6-dichloropurin-9-yl)ethanol;2-[6-(1H-indazol-4-yl)-2-morpholin-4-ylpurin-9-yl]ethanol;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole (PubChem CID 159019837) has the molecular formula C52H53BCl3N19O6 and a molecular weight of 1157.29 g/mol. Its IUPAC name is 2-[2-chloro-6-(1H-indazol-4-yl)purin-9-yl]ethanol;2-(2,6-dichloropurin-9-yl)ethanol;2-[6-(1H-indazol-4-yl)-2-morpholin-4-ylpurin-9-yl]ethanol;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole.

Molecular Properties

• Compound Name: 2-[2-chloro-6-(1H-indazol-4-yl)purin-9-yl]ethanol;2-(2,6-dichloropurin-9-yl)ethanol;2-[6-(1H-indazol-4-yl)-2-morpholin-4-ylpurin-9-yl]ethanol;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole
• PubChem CID: 159019837
• Molecular Formula: C52H53BCl3N19O6
• Molecular Weight: 1157.29 g/mol
• Exact Mass: 1155.36
• IUPAC Name: 2-[2-chloro-6-(1H-indazol-4-yl)purin-9-yl]ethanol;2-(2,6-dichloropurin-9-yl)ethanol;2-[6-(1H-indazol-4-yl)-2-morpholin-4-ylpurin-9-yl]ethanol;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole
• SMILES: CC1(C)OB(c2cccc3[nH]ncc23)OC1(C)C.OCCn1cnc2c(-c3cccc4[nH]ncc34)nc(Cl)nc21.OCCn1cnc2c(-c3cccc4[nH]ncc34)nc(N3CCOCC3)nc21.OCCn1cnc2c(Cl)nc(Cl)nc21
• InChI: InChI=1S/C18H19N7O2.C14H11ClN6O.C13H17BN2O2.C7H6Cl2N4O/c26-7-4-25-11-19-16-15(12-2-1-3-14-13(12)10-20-23-14)21-18(22-17(16)25)24-5-8-27-9-6-24;15-14-18-11(8-2-1-3-10-9(8)6-17-20-10)12-13(19-14)21(4-5-22)7-16-12;1-12(2)13(3,4)18-14(17-12)10-6-5-7-11-9(10)8-15-16-11;8-5-4-6(12-7(9)11-5)13(1-2-14)3-10-4/h1-3,10-11,26H,4-9H2,(H,20,23);1-3,6-7,22H,4-5H2,(H,17,20);5-8H,1-4H3,(H,15,16);3,14H,1-2H2
• InChIKey: JTNWTSBPFHZTQJ-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 308.46 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 22
• Rotatable Bonds: 10
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1157.29
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-chloro-6-(1H-indazol-4-yl)purin-9-yl]ethanol;2-(2,6-dichloropurin-9-yl)ethanol;2-[6-(1H-indazol-4-yl)-2-morpholin-4-ylpurin-9-yl]ethanol;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole?

The IUPAC name of 2-[2-chloro-6-(1H-indazol-4-yl)purin-9-yl]ethanol;2-(2,6-dichloropurin-9-yl)ethanol;2-[6-(1H-indazol-4-yl)-2-morpholin-4-ylpurin-9-yl]ethanol;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole (CID 159019837) is 2-[2-chloro-6-(1H-indazol-4-yl)purin-9-yl]ethanol;2-(2,6-dichloropurin-9-yl)ethanol;2-[6-(1H-indazol-4-yl)-2-morpholin-4-ylpurin-9-yl]ethanol;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole.

What is the SMILES notation for 2-[2-chloro-6-(1H-indazol-4-yl)purin-9-yl]ethanol;2-(2,6-dichloropurin-9-yl)ethanol;2-[6-(1H-indazol-4-yl)-2-morpholin-4-ylpurin-9-yl]ethanol;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole?

The canonical SMILES for 2-[2-chloro-6-(1H-indazol-4-yl)purin-9-yl]ethanol;2-(2,6-dichloropurin-9-yl)ethanol;2-[6-(1H-indazol-4-yl)-2-morpholin-4-ylpurin-9-yl]ethanol;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole is CC1(C)OB(c2cccc3[nH]ncc23)OC1(C)C.OCCn1cnc2c(-c3cccc4[nH]ncc34)nc(Cl)nc21.OCCn1cnc2c(-c3cccc4[nH]ncc34)nc(N3CCOCC3)nc21.OCCn1cnc2c(Cl)nc(Cl)nc21.

What is the InChIKey of 2-[2-chloro-6-(1H-indazol-4-yl)purin-9-yl]ethanol;2-(2,6-dichloropurin-9-yl)ethanol;2-[6-(1H-indazol-4-yl)-2-morpholin-4-ylpurin-9-yl]ethanol;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole?

The InChIKey is JTNWTSBPFHZTQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N7O2.C14H11ClN6O.C13H17BN2O2.C7H6Cl2N4O/c26-7-4-25-11-19-16-15(12-2-1-3-14-13(12)10-20-23-14)21-18(22-17(16)25)24-5-8-27-9-6-24;15-14-18-11(8-2-1-3-10-9(8)6-17-20-10)12-13(19-14)21(4-5-22)7-16-12;1-12(2)13(3,4)18-14(17-12)10-6-5-7-11-9(10)8-15-16-11;8-5-4-6(12-7(9)11-5)13(1-2-14)3-10-4/h1-3,10-11,26H,4-9H2,(H,20,23);1-3,6-7,22H,4-5H2,(H,17,20);5-8H,1-4H3,(H,15,16);3,14H,1-2H2.

What are the key properties of 2-[2-chloro-6-(1H-indazol-4-yl)purin-9-yl]ethanol;2-(2,6-dichloropurin-9-yl)ethanol;2-[6-(1H-indazol-4-yl)-2-morpholin-4-ylpurin-9-yl]ethanol;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole?

2-[2-chloro-6-(1H-indazol-4-yl)purin-9-yl]ethanol;2-(2,6-dichloropurin-9-yl)ethanol;2-[6-(1H-indazol-4-yl)-2-morpholin-4-ylpurin-9-yl]ethanol;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole has a molecular weight of 1157.29 g/mol, XLogP of 6.20, 10 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-chloro-6-(1H-indazol-4-yl)purin-9-yl]ethanol;2-(2,6-dichloropurin-9-yl)ethanol;2-[6-(1H-indazol-4-yl)-2-morpholin-4-ylpurin-9-yl]ethanol;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole is sourced from PubChem (CID 159019837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).