1-[2-[2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-6-(2-phenoxyethylamino)purin-9-yl]ethyl]pyrrolidin-2-one

C₃₁H₃₆N₈O₃ — CID 117080612

About 1-[2-[2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-6-(2-phenoxyethylamino)purin-9-yl]ethyl]pyrrolidin-2-one

1-[2-[2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-6-(2-phenoxyethylamino)purin-9-yl]ethyl]pyrrolidin-2-one (PubChem CID 117080612) has the molecular formula C₃₁H₃₆N₈O₃ and a molecular weight of 568.68 g/mol. Its IUPAC name is 1-[2-[2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-6-(2-phenoxyethylamino)purin-9-yl]ethyl]pyrrolidin-2-one.

Molecular Properties

• Compound Name: 1-[2-[2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-6-(2-phenoxyethylamino)purin-9-yl]ethyl]pyrrolidin-2-one
• PubChem CID: 117080612
• Molecular Formula: C₃₁H₃₆N₈O₃
• Molecular Weight: 568.68 g/mol
• Exact Mass: 568.29
• IUPAC Name: 1-[2-[2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-6-(2-phenoxyethylamino)purin-9-yl]ethyl]pyrrolidin-2-one
• SMILES: CN1CCN(C(=O)c2ccc(-c3nc(NCCOc4ccccc4)c4ncn(CCN5CCCC5=O)c4n3)cc2)CC1
• InChI: InChI=1S/C31H36N8O3/c1-36-15-17-38(18-16-36)31(41)24-11-9-23(10-12-24)28-34-29(32-13-21-42-25-6-3-2-4-7-25)27-30(35-28)39(22-33-27)20-19-37-14-5-8-26(37)40/h2-4,6-7,9-12,22H,5,8,13-21H2,1H3,(H,32,34,35)
• InChIKey: QWHPTWZLXJOFBK-UHFFFAOYSA-N
• XLogP: 2.99
• TPSA: 108.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.68
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-6-(2-phenoxyethylamino)purin-9-yl]ethyl]pyrrolidin-2-one?

The IUPAC name of 1-[2-[2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-6-(2-phenoxyethylamino)purin-9-yl]ethyl]pyrrolidin-2-one (CID 117080612) is 1-[2-[2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-6-(2-phenoxyethylamino)purin-9-yl]ethyl]pyrrolidin-2-one.

What is the SMILES notation for 1-[2-[2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-6-(2-phenoxyethylamino)purin-9-yl]ethyl]pyrrolidin-2-one?

The canonical SMILES for 1-[2-[2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-6-(2-phenoxyethylamino)purin-9-yl]ethyl]pyrrolidin-2-one is CN1CCN(C(=O)c2ccc(-c3nc(NCCOc4ccccc4)c4ncn(CCN5CCCC5=O)c4n3)cc2)CC1.

What is the InChIKey of 1-[2-[2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-6-(2-phenoxyethylamino)purin-9-yl]ethyl]pyrrolidin-2-one?

The InChIKey is QWHPTWZLXJOFBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N8O3/c1-36-15-17-38(18-16-36)31(41)24-11-9-23(10-12-24)28-34-29(32-13-21-42-25-6-3-2-4-7-25)27-30(35-28)39(22-33-27)20-19-37-14-5-8-26(37)40/h2-4,6-7,9-12,22H,5,8,13-21H2,1H3,(H,32,34,35).

What are the key properties of 1-[2-[2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-6-(2-phenoxyethylamino)purin-9-yl]ethyl]pyrrolidin-2-one?

1-[2-[2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-6-(2-phenoxyethylamino)purin-9-yl]ethyl]pyrrolidin-2-one has a molecular weight of 568.68 g/mol, XLogP of 2.99, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[2-[4-(4-methylpiperazine-1-carbonyl)phenyl]-6-(2-phenoxyethylamino)purin-9-yl]ethyl]pyrrolidin-2-one is sourced from PubChem (CID 117080612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 117080612 — identifiers, structure, computed properties (public domain)

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