2-chloro-6-indazol-1-yl-7H-purine;2-chloro-6-indazol-1-yl-9-pyridin-3-ylpurine;4-[4-(6-indazol-1-yl-9-pyridin-3-ylpurin-2-yl)piperazin-1-yl]phenol;4-piperazin-1-ylphenol;pyridin-3-ylboronic acid

C71H60BCl2N25O4 — CID 164950071

About 2-chloro-6-indazol-1-yl-7H-purine;2-chloro-6-indazol-1-yl-9-pyridin-3-ylpurine;4-[4-(6-indazol-1-yl-9-pyridin-3-ylpurin-2-yl)piperazin-1-yl]phenol;4-piperazin-1-ylphenol;pyridin-3-ylboronic acid

2-chloro-6-indazol-1-yl-7H-purine;2-chloro-6-indazol-1-yl-9-pyridin-3-ylpurine;4-[4-(6-indazol-1-yl-9-pyridin-3-ylpurin-2-yl)piperazin-1-yl]phenol;4-piperazin-1-ylphenol;pyridin-3-ylboronic acid (PubChem CID 164950071) has the molecular formula C71H60BCl2N25O4 and a molecular weight of 1409.15 g/mol. Its IUPAC name is 2-chloro-6-indazol-1-yl-7H-purine;2-chloro-6-indazol-1-yl-9-pyridin-3-ylpurine;4-[4-(6-indazol-1-yl-9-pyridin-3-ylpurin-2-yl)piperazin-1-yl]phenol;4-piperazin-1-ylphenol;pyridin-3-ylboronic acid.

Molecular Properties

• Compound Name: 2-chloro-6-indazol-1-yl-7H-purine;2-chloro-6-indazol-1-yl-9-pyridin-3-ylpurine;4-[4-(6-indazol-1-yl-9-pyridin-3-ylpurin-2-yl)piperazin-1-yl]phenol;4-piperazin-1-ylphenol;pyridin-3-ylboronic acid
• PubChem CID: 164950071
• Molecular Formula: C71H60BCl2N25O4
• Molecular Weight: 1409.15 g/mol
• Exact Mass: 1407.47
• IUPAC Name: 2-chloro-6-indazol-1-yl-7H-purine;2-chloro-6-indazol-1-yl-9-pyridin-3-ylpurine;4-[4-(6-indazol-1-yl-9-pyridin-3-ylpurin-2-yl)piperazin-1-yl]phenol;4-piperazin-1-ylphenol;pyridin-3-ylboronic acid
• SMILES: Clc1nc(-n2ncc3ccccc32)c2[nH]cnc2n1.Clc1nc(-n2ncc3ccccc32)c2ncn(-c3cccnc3)c2n1.OB(O)c1cccnc1.Oc1ccc(N2CCN(c3nc(-n4ncc5ccccc54)c4ncn(-c5cccnc5)c4n3)CC2)cc1.Oc1ccc(N2CCNCC2)cc1
• InChI: InChI=1S/C27H23N9O.C17H10ClN7.C12H7ClN6.C10H14N2O.C5H6BNO2/c37-22-9-7-20(8-10-22)33-12-14-34(15-13-33)27-31-25-24(29-18-35(25)21-5-3-11-28-17-21)26(32-27)36-23-6-2-1-4-19(23)16-30-36;18-17-22-15-14(20-10-24(15)12-5-3-7-19-9-12)16(23-17)25-13-6-2-1-4-11(13)8-21-25;13-12-17-10-9(14-6-15-10)11(18-12)19-8-4-2-1-3-7(8)5-16-19;13-10-3-1-9(2-4-10)12-7-5-11-6-8-12;8-6(9)5-2-1-3-7-4-5/h1-11,16-18,37H,12-15H2;1-10H;1-6H,(H,14,15,17,18);1-4,11,13H,5-8H2;1-4,8-9H
• InChIKey: AKEQMOPCKBXGGX-UHFFFAOYSA-N
• XLogP: 8.69
• TPSA: 336.46 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 28
• Rotatable Bonds: 9
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1409.15
LogP ≤ 5	8.69
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-indazol-1-yl-7H-purine;2-chloro-6-indazol-1-yl-9-pyridin-3-ylpurine;4-[4-(6-indazol-1-yl-9-pyridin-3-ylpurin-2-yl)piperazin-1-yl]phenol;4-piperazin-1-ylphenol;pyridin-3-ylboronic acid?

The IUPAC name of 2-chloro-6-indazol-1-yl-7H-purine;2-chloro-6-indazol-1-yl-9-pyridin-3-ylpurine;4-[4-(6-indazol-1-yl-9-pyridin-3-ylpurin-2-yl)piperazin-1-yl]phenol;4-piperazin-1-ylphenol;pyridin-3-ylboronic acid (CID 164950071) is 2-chloro-6-indazol-1-yl-7H-purine;2-chloro-6-indazol-1-yl-9-pyridin-3-ylpurine;4-[4-(6-indazol-1-yl-9-pyridin-3-ylpurin-2-yl)piperazin-1-yl]phenol;4-piperazin-1-ylphenol;pyridin-3-ylboronic acid.

What is the SMILES notation for 2-chloro-6-indazol-1-yl-7H-purine;2-chloro-6-indazol-1-yl-9-pyridin-3-ylpurine;4-[4-(6-indazol-1-yl-9-pyridin-3-ylpurin-2-yl)piperazin-1-yl]phenol;4-piperazin-1-ylphenol;pyridin-3-ylboronic acid?

The canonical SMILES for 2-chloro-6-indazol-1-yl-7H-purine;2-chloro-6-indazol-1-yl-9-pyridin-3-ylpurine;4-[4-(6-indazol-1-yl-9-pyridin-3-ylpurin-2-yl)piperazin-1-yl]phenol;4-piperazin-1-ylphenol;pyridin-3-ylboronic acid is Clc1nc(-n2ncc3ccccc32)c2[nH]cnc2n1.Clc1nc(-n2ncc3ccccc32)c2ncn(-c3cccnc3)c2n1.OB(O)c1cccnc1.Oc1ccc(N2CCN(c3nc(-n4ncc5ccccc54)c4ncn(-c5cccnc5)c4n3)CC2)cc1.Oc1ccc(N2CCNCC2)cc1.

What is the InChIKey of 2-chloro-6-indazol-1-yl-7H-purine;2-chloro-6-indazol-1-yl-9-pyridin-3-ylpurine;4-[4-(6-indazol-1-yl-9-pyridin-3-ylpurin-2-yl)piperazin-1-yl]phenol;4-piperazin-1-ylphenol;pyridin-3-ylboronic acid?

The InChIKey is AKEQMOPCKBXGGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N9O.C17H10ClN7.C12H7ClN6.C10H14N2O.C5H6BNO2/c37-22-9-7-20(8-10-22)33-12-14-34(15-13-33)27-31-25-24(29-18-35(25)21-5-3-11-28-17-21)26(32-27)36-23-6-2-1-4-19(23)16-30-36;18-17-22-15-14(20-10-24(15)12-5-3-7-19-9-12)16(23-17)25-13-6-2-1-4-11(13)8-21-25;13-12-17-10-9(14-6-15-10)11(18-12)19-8-4-2-1-3-7(8)5-16-19;13-10-3-1-9(2-4-10)12-7-5-11-6-8-12;8-6(9)5-2-1-3-7-4-5/h1-11,16-18,37H,12-15H2;1-10H;1-6H,(H,14,15,17,18);1-4,11,13H,5-8H2;1-4,8-9H.

What are the key properties of 2-chloro-6-indazol-1-yl-7H-purine;2-chloro-6-indazol-1-yl-9-pyridin-3-ylpurine;4-[4-(6-indazol-1-yl-9-pyridin-3-ylpurin-2-yl)piperazin-1-yl]phenol;4-piperazin-1-ylphenol;pyridin-3-ylboronic acid?

2-chloro-6-indazol-1-yl-7H-purine;2-chloro-6-indazol-1-yl-9-pyridin-3-ylpurine;4-[4-(6-indazol-1-yl-9-pyridin-3-ylpurin-2-yl)piperazin-1-yl]phenol;4-piperazin-1-ylphenol;pyridin-3-ylboronic acid has a molecular weight of 1409.15 g/mol, XLogP of 8.69, 9 rotatable bonds, 6 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-6-indazol-1-yl-7H-purine;2-chloro-6-indazol-1-yl-9-pyridin-3-ylpurine;4-[4-(6-indazol-1-yl-9-pyridin-3-ylpurin-2-yl)piperazin-1-yl]phenol;4-piperazin-1-ylphenol;pyridin-3-ylboronic acid is sourced from PubChem (CID 164950071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).