2-[[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)-2-methylpurin-6-yl]-4-(ethylamino)piperidine-4-carbonyl]amino]acetic acid

C28H29Cl2N7O3 — CID 46174387

About 2-[[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)-2-methylpurin-6-yl]-4-(ethylamino)piperidine-4-carbonyl]amino]acetic acid

2-[[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)-2-methylpurin-6-yl]-4-(ethylamino)piperidine-4-carbonyl]amino]acetic acid (PubChem CID 46174387) has the molecular formula C28H29Cl2N7O3 and a molecular weight of 582.49 g/mol. Its IUPAC name is 2-[[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)-2-methylpurin-6-yl]-4-(ethylamino)piperidine-4-carbonyl]amino]acetic acid.

Molecular Properties

• Compound Name: 2-[[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)-2-methylpurin-6-yl]-4-(ethylamino)piperidine-4-carbonyl]amino]acetic acid
• PubChem CID: 46174387
• Molecular Formula: C28H29Cl2N7O3
• Molecular Weight: 582.49 g/mol
• Exact Mass: 581.17
• IUPAC Name: 2-[[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)-2-methylpurin-6-yl]-4-(ethylamino)piperidine-4-carbonyl]amino]acetic acid
• SMILES: CCNC1(C(=O)NCC(=O)O)CCN(c2nc(C)nc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1
• InChI: InChI=1S/C28H29Cl2N7O3/c1-3-32-28(27(40)31-16-22(38)39)12-14-36(15-13-28)25-23-26(34-17(2)33-25)37(19-10-8-18(29)9-11-19)24(35-23)20-6-4-5-7-21(20)30/h4-11,32H,3,12-16H2,1-2H3,(H,31,40)(H,38,39)
• InChIKey: XDBMKDKYTBZBTE-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 125.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.49
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)-2-methylpurin-6-yl]-4-(ethylamino)piperidine-4-carbonyl]amino]acetic acid?

The IUPAC name of 2-[[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)-2-methylpurin-6-yl]-4-(ethylamino)piperidine-4-carbonyl]amino]acetic acid (CID 46174387) is 2-[[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)-2-methylpurin-6-yl]-4-(ethylamino)piperidine-4-carbonyl]amino]acetic acid.

What is the SMILES notation for 2-[[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)-2-methylpurin-6-yl]-4-(ethylamino)piperidine-4-carbonyl]amino]acetic acid?

The canonical SMILES for 2-[[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)-2-methylpurin-6-yl]-4-(ethylamino)piperidine-4-carbonyl]amino]acetic acid is CCNC1(C(=O)NCC(=O)O)CCN(c2nc(C)nc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CC1.

What is the InChIKey of 2-[[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)-2-methylpurin-6-yl]-4-(ethylamino)piperidine-4-carbonyl]amino]acetic acid?

The InChIKey is XDBMKDKYTBZBTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29Cl2N7O3/c1-3-32-28(27(40)31-16-22(38)39)12-14-36(15-13-28)25-23-26(34-17(2)33-25)37(19-10-8-18(29)9-11-19)24(35-23)20-6-4-5-7-21(20)30/h4-11,32H,3,12-16H2,1-2H3,(H,31,40)(H,38,39).

What are the key properties of 2-[[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)-2-methylpurin-6-yl]-4-(ethylamino)piperidine-4-carbonyl]amino]acetic acid?

2-[[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)-2-methylpurin-6-yl]-4-(ethylamino)piperidine-4-carbonyl]amino]acetic acid has a molecular weight of 582.49 g/mol, XLogP of 4.25, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[8-(2-chlorophenyl)-9-(4-chlorophenyl)-2-methylpurin-6-yl]-4-(ethylamino)piperidine-4-carbonyl]amino]acetic acid is sourced from PubChem (CID 46174387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).