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

C26H27Cl2N7O2 — CID 171532480

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

1-[2-(2-aminoethoxy)-8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-methylpiperidine-4-carboxamide (PubChem CID 171532480) has the molecular formula C26H27Cl2N7O2 and a molecular weight of 540.46 g/mol. Its IUPAC name is 1-[2-(2-aminoethoxy)-8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-methylpiperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[2-(2-aminoethoxy)-8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-methylpiperidine-4-carboxamide
• PubChem CID: 171532480
• Molecular Formula: C26H27Cl2N7O2
• Molecular Weight: 540.46 g/mol
• Exact Mass: 539.16
• IUPAC Name: 1-[2-(2-aminoethoxy)-8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-methylpiperidine-4-carboxamide
• SMILES: CC1(C(N)=O)CCN(c2nc(OCCN)nc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
• InChI: InChI=1S/C26H27Cl2N7O2/c1-26(24(30)36)10-13-34(14-11-26)22-20-23(33-25(32-22)37-15-12-29)35(17-8-6-16(27)7-9-17)21(31-20)18-4-2-3-5-19(18)28/h2-9H,10-15,29H2,1H3,(H2,30,36)
• InChIKey: JLUGCSISGJCLSB-UHFFFAOYSA-N
• XLogP: 4.22
• TPSA: 125.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.46
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 1-[2-(2-aminoethoxy)-8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-methylpiperidine-4-carboxamide (CID 171532480) is 1-[2-(2-aminoethoxy)-8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-methylpiperidine-4-carboxamide.

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

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

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

The InChIKey is JLUGCSISGJCLSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27Cl2N7O2/c1-26(24(30)36)10-13-34(14-11-26)22-20-23(33-25(32-22)37-15-12-29)35(17-8-6-16(27)7-9-17)21(31-20)18-4-2-3-5-19(18)28/h2-9H,10-15,29H2,1H3,(H2,30,36).

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

1-[2-(2-aminoethoxy)-8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-methylpiperidine-4-carboxamide has a molecular weight of 540.46 g/mol, XLogP of 4.22, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(2-aminoethoxy)-8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-methylpiperidine-4-carboxamide is sourced from PubChem (CID 171532480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).