methyl 1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-(methylamino)piperidine-4-carboxylate

C25H24Cl2N6O2 — CID 58721700

About methyl 1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-(methylamino)piperidine-4-carboxylate

methyl 1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-(methylamino)piperidine-4-carboxylate (PubChem CID 58721700) has the molecular formula C25H24Cl2N6O2 and a molecular weight of 511.41 g/mol. Its IUPAC name is methyl 1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-(methylamino)piperidine-4-carboxylate.

Molecular Properties

• Compound Name: methyl 1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-(methylamino)piperidine-4-carboxylate
• PubChem CID: 58721700
• Molecular Formula: C25H24Cl2N6O2
• Molecular Weight: 511.41 g/mol
• Exact Mass: 510.13
• IUPAC Name: methyl 1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-(methylamino)piperidine-4-carboxylate
• SMILES: CNC1(C(=O)OC)CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
• InChI: InChI=1S/C25H24Cl2N6O2/c1-28-25(24(34)35-2)11-13-32(14-12-25)22-20-23(30-15-29-22)33(17-9-7-16(26)8-10-17)21(31-20)18-5-3-4-6-19(18)27/h3-10,15,28H,11-14H2,1-2H3
• InChIKey: MPCQTVSPZHIQGD-UHFFFAOYSA-N
• XLogP: 4.52
• TPSA: 85.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.41
LogP ≤ 5	4.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-(methylamino)piperidine-4-carboxylate?

The IUPAC name of methyl 1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-(methylamino)piperidine-4-carboxylate (CID 58721700) is methyl 1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-(methylamino)piperidine-4-carboxylate.

What is the SMILES notation for methyl 1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-(methylamino)piperidine-4-carboxylate?

The canonical SMILES for methyl 1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-(methylamino)piperidine-4-carboxylate is CNC1(C(=O)OC)CCN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1.

What is the InChIKey of methyl 1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-(methylamino)piperidine-4-carboxylate?

The InChIKey is MPCQTVSPZHIQGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24Cl2N6O2/c1-28-25(24(34)35-2)11-13-32(14-12-25)22-20-23(30-15-29-22)33(17-9-7-16(26)8-10-17)21(31-20)18-5-3-4-6-19(18)27/h3-10,15,28H,11-14H2,1-2H3.

What are the key properties of methyl 1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-(methylamino)piperidine-4-carboxylate?

methyl 1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-(methylamino)piperidine-4-carboxylate has a molecular weight of 511.41 g/mol, XLogP of 4.52, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]-4-(methylamino)piperidine-4-carboxylate is sourced from PubChem (CID 58721700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).