2-[2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]ethyl]isoindole-1,3-dione

C32H27N9O3 — CID 155103992

About 2-[2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]ethyl]isoindole-1,3-dione

2-[2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]ethyl]isoindole-1,3-dione (PubChem CID 155103992) has the molecular formula C32H27N9O3 and a molecular weight of 585.63 g/mol. Its IUPAC name is 2-[2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]ethyl]isoindole-1,3-dione.

Molecular Properties

• Compound Name: 2-[2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]ethyl]isoindole-1,3-dione
• PubChem CID: 155103992
• Molecular Formula: C32H27N9O3
• Molecular Weight: 585.63 g/mol
• Exact Mass: 585.22
• IUPAC Name: 2-[2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]ethyl]isoindole-1,3-dione
• SMILES: O=C1c2ccccc2C(=O)N1CCn1cnc2c(-n3ncc4ccccc43)nc(N3CCN(c4ccc(O)cc4)CC3)nc21
• InChI: InChI=1S/C32H27N9O3/c42-23-11-9-22(10-12-23)37-13-15-38(16-14-37)32-35-28-27(29(36-32)41-26-8-4-1-5-21(26)19-34-41)33-20-39(28)17-18-40-30(43)24-6-2-3-7-25(24)31(40)44/h1-12,19-20,42H,13-18H2
• InChIKey: DNDDQOLIGKXDAN-UHFFFAOYSA-N
• XLogP: 3.49
• TPSA: 125.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.63
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]ethyl]isoindole-1,3-dione?

The IUPAC name of 2-[2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]ethyl]isoindole-1,3-dione (CID 155103992) is 2-[2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]ethyl]isoindole-1,3-dione.

What is the SMILES notation for 2-[2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]ethyl]isoindole-1,3-dione?

The canonical SMILES for 2-[2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]ethyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1CCn1cnc2c(-n3ncc4ccccc43)nc(N3CCN(c4ccc(O)cc4)CC3)nc21.

What is the InChIKey of 2-[2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]ethyl]isoindole-1,3-dione?

The InChIKey is DNDDQOLIGKXDAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27N9O3/c42-23-11-9-22(10-12-23)37-13-15-38(16-14-37)32-35-28-27(29(36-32)41-26-8-4-1-5-21(26)19-34-41)33-20-39(28)17-18-40-30(43)24-6-2-3-7-25(24)31(40)44/h1-12,19-20,42H,13-18H2.

What are the key properties of 2-[2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]ethyl]isoindole-1,3-dione?

2-[2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]ethyl]isoindole-1,3-dione has a molecular weight of 585.63 g/mol, XLogP of 3.49, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-indazol-1-ylpurin-9-yl]ethyl]isoindole-1,3-dione is sourced from PubChem (CID 155103992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).