1-[4-(7-methyl-6-morpholin-4-ylpurin-2-yl)phenyl]-3-[4-(2-morpholin-4-ylethoxymethyl)phenyl]propan-2-one

C32H38N6O4 — CID 167543558

About 1-[4-(7-methyl-6-morpholin-4-ylpurin-2-yl)phenyl]-3-[4-(2-morpholin-4-ylethoxymethyl)phenyl]propan-2-one

1-[4-(7-methyl-6-morpholin-4-ylpurin-2-yl)phenyl]-3-[4-(2-morpholin-4-ylethoxymethyl)phenyl]propan-2-one (PubChem CID 167543558) has the molecular formula C32H38N6O4 and a molecular weight of 570.69 g/mol. Its IUPAC name is 1-[4-(7-methyl-6-morpholin-4-ylpurin-2-yl)phenyl]-3-[4-(2-morpholin-4-ylethoxymethyl)phenyl]propan-2-one.

Molecular Properties

• Compound Name: 1-[4-(7-methyl-6-morpholin-4-ylpurin-2-yl)phenyl]-3-[4-(2-morpholin-4-ylethoxymethyl)phenyl]propan-2-one
• PubChem CID: 167543558
• Molecular Formula: C32H38N6O4
• Molecular Weight: 570.69 g/mol
• Exact Mass: 570.30
• IUPAC Name: 1-[4-(7-methyl-6-morpholin-4-ylpurin-2-yl)phenyl]-3-[4-(2-morpholin-4-ylethoxymethyl)phenyl]propan-2-one
• SMILES: Cn1cnc2nc(-c3ccc(CC(=O)Cc4ccc(COCCN5CCOCC5)cc4)cc3)nc(N3CCOCC3)c21
• InChI: InChI=1S/C32H38N6O4/c1-36-23-33-31-29(36)32(38-13-18-41-19-14-38)35-30(34-31)27-8-6-25(7-9-27)21-28(39)20-24-2-4-26(5-3-24)22-42-17-12-37-10-15-40-16-11-37/h2-9,23H,10-22H2,1H3
• InChIKey: JXDDRUCOBSWWNQ-UHFFFAOYSA-N
• XLogP: 3.07
• TPSA: 94.84 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.69
LogP ≤ 5	3.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[4-(7-methyl-6-morpholin-4-ylpurin-2-yl)phenyl]-3-[4-(2-morpholin-4-ylethoxymethyl)phenyl]propan-2-one?

The IUPAC name of 1-[4-(7-methyl-6-morpholin-4-ylpurin-2-yl)phenyl]-3-[4-(2-morpholin-4-ylethoxymethyl)phenyl]propan-2-one (CID 167543558) is 1-[4-(7-methyl-6-morpholin-4-ylpurin-2-yl)phenyl]-3-[4-(2-morpholin-4-ylethoxymethyl)phenyl]propan-2-one.

What is the SMILES notation for 1-[4-(7-methyl-6-morpholin-4-ylpurin-2-yl)phenyl]-3-[4-(2-morpholin-4-ylethoxymethyl)phenyl]propan-2-one?

The canonical SMILES for 1-[4-(7-methyl-6-morpholin-4-ylpurin-2-yl)phenyl]-3-[4-(2-morpholin-4-ylethoxymethyl)phenyl]propan-2-one is Cn1cnc2nc(-c3ccc(CC(=O)Cc4ccc(COCCN5CCOCC5)cc4)cc3)nc(N3CCOCC3)c21.

What is the InChIKey of 1-[4-(7-methyl-6-morpholin-4-ylpurin-2-yl)phenyl]-3-[4-(2-morpholin-4-ylethoxymethyl)phenyl]propan-2-one?

The InChIKey is JXDDRUCOBSWWNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38N6O4/c1-36-23-33-31-29(36)32(38-13-18-41-19-14-38)35-30(34-31)27-8-6-25(7-9-27)21-28(39)20-24-2-4-26(5-3-24)22-42-17-12-37-10-15-40-16-11-37/h2-9,23H,10-22H2,1H3.

What are the key properties of 1-[4-(7-methyl-6-morpholin-4-ylpurin-2-yl)phenyl]-3-[4-(2-morpholin-4-ylethoxymethyl)phenyl]propan-2-one?

1-[4-(7-methyl-6-morpholin-4-ylpurin-2-yl)phenyl]-3-[4-(2-morpholin-4-ylethoxymethyl)phenyl]propan-2-one has a molecular weight of 570.69 g/mol, XLogP of 3.07, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(7-methyl-6-morpholin-4-ylpurin-2-yl)phenyl]-3-[4-(2-morpholin-4-ylethoxymethyl)phenyl]propan-2-one is sourced from PubChem (CID 167543558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).