2-[[4-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]morpholine-2-carbonyl]amino]propanoic acid

C25H22Cl2N6O4 — CID 46174337

About 2-[[4-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]morpholine-2-carbonyl]amino]propanoic acid

2-[[4-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]morpholine-2-carbonyl]amino]propanoic acid (PubChem CID 46174337) has the molecular formula C25H22Cl2N6O4 and a molecular weight of 541.40 g/mol. Its IUPAC name is 2-[[4-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]morpholine-2-carbonyl]amino]propanoic acid.

Molecular Properties

• Compound Name: 2-[[4-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]morpholine-2-carbonyl]amino]propanoic acid
• PubChem CID: 46174337
• Molecular Formula: C25H22Cl2N6O4
• Molecular Weight: 541.40 g/mol
• Exact Mass: 540.11
• IUPAC Name: 2-[[4-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]morpholine-2-carbonyl]amino]propanoic acid
• SMILES: CC(NC(=O)C1CN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CCO1)C(=O)O
• InChI: InChI=1S/C25H22Cl2N6O4/c1-14(25(35)36)30-24(34)19-12-32(10-11-37-19)22-20-23(29-13-28-22)33(16-8-6-15(26)7-9-16)21(31-20)17-4-2-3-5-18(17)27/h2-9,13-14,19H,10-12H2,1H3,(H,30,34)(H,35,36)
• InChIKey: GQRXVVRSGVIDSJ-UHFFFAOYSA-N
• XLogP: 3.58
• TPSA: 122.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.40
LogP ≤ 5	3.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]morpholine-2-carbonyl]amino]propanoic acid?

The IUPAC name of 2-[[4-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]morpholine-2-carbonyl]amino]propanoic acid (CID 46174337) is 2-[[4-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]morpholine-2-carbonyl]amino]propanoic acid.

What is the SMILES notation for 2-[[4-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]morpholine-2-carbonyl]amino]propanoic acid?

The canonical SMILES for 2-[[4-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]morpholine-2-carbonyl]amino]propanoic acid is CC(NC(=O)C1CN(c2ncnc3c2nc(-c2ccccc2Cl)n3-c2ccc(Cl)cc2)CCO1)C(=O)O.

What is the InChIKey of 2-[[4-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]morpholine-2-carbonyl]amino]propanoic acid?

The InChIKey is GQRXVVRSGVIDSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22Cl2N6O4/c1-14(25(35)36)30-24(34)19-12-32(10-11-37-19)22-20-23(29-13-28-22)33(16-8-6-15(26)7-9-16)21(31-20)17-4-2-3-5-18(17)27/h2-9,13-14,19H,10-12H2,1H3,(H,30,34)(H,35,36).

What are the key properties of 2-[[4-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]morpholine-2-carbonyl]amino]propanoic acid?

2-[[4-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]morpholine-2-carbonyl]amino]propanoic acid has a molecular weight of 541.40 g/mol, XLogP of 3.58, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[8-(2-chlorophenyl)-9-(4-chlorophenyl)purin-6-yl]morpholine-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 46174337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).