1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)-2-(3-hydroxypropoxy)purin-6-yl]-4-methylpiperidine-4-carboxamide

C27H28Cl2N6O3 — CID 171532487

About 1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)-2-(3-hydroxypropoxy)purin-6-yl]-4-methylpiperidine-4-carboxamide

1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)-2-(3-hydroxypropoxy)purin-6-yl]-4-methylpiperidine-4-carboxamide (PubChem CID 171532487) has the molecular formula C27H28Cl2N6O3 and a molecular weight of 555.47 g/mol. Its IUPAC name is 1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)-2-(3-hydroxypropoxy)purin-6-yl]-4-methylpiperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)-2-(3-hydroxypropoxy)purin-6-yl]-4-methylpiperidine-4-carboxamide
• PubChem CID: 171532487
• Molecular Formula: C27H28Cl2N6O3
• Molecular Weight: 555.47 g/mol
• Exact Mass: 554.16
• IUPAC Name: 1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)-2-(3-hydroxypropoxy)purin-6-yl]-4-methylpiperidine-4-carboxamide
• SMILES: CC1(C(N)=O)CCN(c2nc(OCCCO)nc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
• InChI: InChI=1S/C27H28Cl2N6O3/c1-27(25(30)37)11-13-34(14-12-27)23-21-24(33-26(32-23)38-16-4-15-36)35(18-9-7-17(28)8-10-18)22(31-21)19-5-2-3-6-20(19)29/h2-3,5-10,36H,4,11-16H2,1H3,(H2,30,37)
• InChIKey: QJQZVZLAVSRPRX-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 119.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.47
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)-2-(3-hydroxypropoxy)purin-6-yl]-4-methylpiperidine-4-carboxamide?

The IUPAC name of 1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)-2-(3-hydroxypropoxy)purin-6-yl]-4-methylpiperidine-4-carboxamide (CID 171532487) is 1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)-2-(3-hydroxypropoxy)purin-6-yl]-4-methylpiperidine-4-carboxamide.

What is the SMILES notation for 1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)-2-(3-hydroxypropoxy)purin-6-yl]-4-methylpiperidine-4-carboxamide?

The canonical SMILES for 1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)-2-(3-hydroxypropoxy)purin-6-yl]-4-methylpiperidine-4-carboxamide is CC1(C(N)=O)CCN(c2nc(OCCCO)nc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1.

What is the InChIKey of 1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)-2-(3-hydroxypropoxy)purin-6-yl]-4-methylpiperidine-4-carboxamide?

The InChIKey is QJQZVZLAVSRPRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28Cl2N6O3/c1-27(25(30)37)11-13-34(14-12-27)23-21-24(33-26(32-23)38-16-4-15-36)35(18-9-7-17(28)8-10-18)22(31-21)19-5-2-3-6-20(19)29/h2-3,5-10,36H,4,11-16H2,1H3,(H2,30,37).

What are the key properties of 1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)-2-(3-hydroxypropoxy)purin-6-yl]-4-methylpiperidine-4-carboxamide?

1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)-2-(3-hydroxypropoxy)purin-6-yl]-4-methylpiperidine-4-carboxamide has a molecular weight of 555.47 g/mol, XLogP of 4.64, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)-2-(3-hydroxypropoxy)purin-6-yl]-4-methylpiperidine-4-carboxamide is sourced from PubChem (CID 171532487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).