1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-[(8,9-diphenylpurin-6-yl)-methylamino]propan-2-ol;hydrochloride

C33H38ClN7O — CID 67204037

About 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-[(8,9-diphenylpurin-6-yl)-methylamino]propan-2-ol;hydrochloride

1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-[(8,9-diphenylpurin-6-yl)-methylamino]propan-2-ol;hydrochloride (PubChem CID 67204037) has the molecular formula C33H38ClN7O and a molecular weight of 584.17 g/mol. Its IUPAC name is 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-[(8,9-diphenylpurin-6-yl)-methylamino]propan-2-ol;hydrochloride.

Molecular Properties

• Compound Name: 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-[(8,9-diphenylpurin-6-yl)-methylamino]propan-2-ol;hydrochloride
• PubChem CID: 67204037
• Molecular Formula: C33H38ClN7O
• Molecular Weight: 584.17 g/mol
• Exact Mass: 583.28
• IUPAC Name: 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-[(8,9-diphenylpurin-6-yl)-methylamino]propan-2-ol;hydrochloride
• SMILES: Cc1cccc(N2CCN(C(C(C)O)N(C)c3ncnc4c3nc(-c3ccccc3)n4-c3ccccc3)CC2)c1C.Cl
• InChI: InChI=1S/C33H37N7O.ClH/c1-23-12-11-17-28(24(23)2)38-18-20-39(21-19-38)33(25(3)41)37(4)31-29-32(35-22-34-31)40(27-15-9-6-10-16-27)30(36-29)26-13-7-5-8-14-26;/h5-17,22,25,33,41H,18-21H2,1-4H3;1H
• InChIKey: IXHUUFKFTVWRLE-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 73.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.17
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-[(8,9-diphenylpurin-6-yl)-methylamino]propan-2-ol;hydrochloride?

The IUPAC name of 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-[(8,9-diphenylpurin-6-yl)-methylamino]propan-2-ol;hydrochloride (CID 67204037) is 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-[(8,9-diphenylpurin-6-yl)-methylamino]propan-2-ol;hydrochloride.

What is the SMILES notation for 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-[(8,9-diphenylpurin-6-yl)-methylamino]propan-2-ol;hydrochloride?

The canonical SMILES for 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-[(8,9-diphenylpurin-6-yl)-methylamino]propan-2-ol;hydrochloride is Cc1cccc(N2CCN(C(C(C)O)N(C)c3ncnc4c3nc(-c3ccccc3)n4-c3ccccc3)CC2)c1C.Cl.

What is the InChIKey of 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-[(8,9-diphenylpurin-6-yl)-methylamino]propan-2-ol;hydrochloride?

The InChIKey is IXHUUFKFTVWRLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N7O.ClH/c1-23-12-11-17-28(24(23)2)38-18-20-39(21-19-38)33(25(3)41)37(4)31-29-32(35-22-34-31)40(27-15-9-6-10-16-27)30(36-29)26-13-7-5-8-14-26;/h5-17,22,25,33,41H,18-21H2,1-4H3;1H.

What are the key properties of 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-[(8,9-diphenylpurin-6-yl)-methylamino]propan-2-ol;hydrochloride?

1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-[(8,9-diphenylpurin-6-yl)-methylamino]propan-2-ol;hydrochloride has a molecular weight of 584.17 g/mol, XLogP of 5.49, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-1-[(8,9-diphenylpurin-6-yl)-methylamino]propan-2-ol;hydrochloride is sourced from PubChem (CID 67204037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).