4-[9-benzyl-6-(oxolan-2-ylmethylamino)purin-2-yl]-N-(4-nitrophenyl)piperazine-1-carboxamide

C28H31N9O4 — CID 23741940

About 4-[9-benzyl-6-(oxolan-2-ylmethylamino)purin-2-yl]-N-(4-nitrophenyl)piperazine-1-carboxamide

4-[9-benzyl-6-(oxolan-2-ylmethylamino)purin-2-yl]-N-(4-nitrophenyl)piperazine-1-carboxamide (PubChem CID 23741940) has the molecular formula C28H31N9O4 and a molecular weight of 557.62 g/mol. Its IUPAC name is 4-[9-benzyl-6-(oxolan-2-ylmethylamino)purin-2-yl]-N-(4-nitrophenyl)piperazine-1-carboxamide.

Molecular Properties

• Compound Name: 4-[9-benzyl-6-(oxolan-2-ylmethylamino)purin-2-yl]-N-(4-nitrophenyl)piperazine-1-carboxamide
• PubChem CID: 23741940
• Molecular Formula: C28H31N9O4
• Molecular Weight: 557.62 g/mol
• Exact Mass: 557.25
• IUPAC Name: 4-[9-benzyl-6-(oxolan-2-ylmethylamino)purin-2-yl]-N-(4-nitrophenyl)piperazine-1-carboxamide
• SMILES: O=C(Nc1ccc([N+](=O)[O-])cc1)N1CCN(c2nc(NCC3CCCO3)c3ncn(Cc4ccccc4)c3n2)CC1
• InChI: InChI=1S/C28H31N9O4/c38-28(31-21-8-10-22(11-9-21)37(39)40)35-14-12-34(13-15-35)27-32-25(29-17-23-7-4-16-41-23)24-26(33-27)36(19-30-24)18-20-5-2-1-3-6-20/h1-3,5-6,8-11,19,23H,4,7,12-18H2,(H,31,38)(H,29,32,33)
• InChIKey: RWKYJMRZNAQLIG-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 143.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.62
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[9-benzyl-6-(oxolan-2-ylmethylamino)purin-2-yl]-N-(4-nitrophenyl)piperazine-1-carboxamide?

The IUPAC name of 4-[9-benzyl-6-(oxolan-2-ylmethylamino)purin-2-yl]-N-(4-nitrophenyl)piperazine-1-carboxamide (CID 23741940) is 4-[9-benzyl-6-(oxolan-2-ylmethylamino)purin-2-yl]-N-(4-nitrophenyl)piperazine-1-carboxamide.

What is the SMILES notation for 4-[9-benzyl-6-(oxolan-2-ylmethylamino)purin-2-yl]-N-(4-nitrophenyl)piperazine-1-carboxamide?

The canonical SMILES for 4-[9-benzyl-6-(oxolan-2-ylmethylamino)purin-2-yl]-N-(4-nitrophenyl)piperazine-1-carboxamide is O=C(Nc1ccc([N+](=O)[O-])cc1)N1CCN(c2nc(NCC3CCCO3)c3ncn(Cc4ccccc4)c3n2)CC1.

What is the InChIKey of 4-[9-benzyl-6-(oxolan-2-ylmethylamino)purin-2-yl]-N-(4-nitrophenyl)piperazine-1-carboxamide?

The InChIKey is RWKYJMRZNAQLIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N9O4/c38-28(31-21-8-10-22(11-9-21)37(39)40)35-14-12-34(13-15-35)27-32-25(29-17-23-7-4-16-41-23)24-26(33-27)36(19-30-24)18-20-5-2-1-3-6-20/h1-3,5-6,8-11,19,23H,4,7,12-18H2,(H,31,38)(H,29,32,33).

What are the key properties of 4-[9-benzyl-6-(oxolan-2-ylmethylamino)purin-2-yl]-N-(4-nitrophenyl)piperazine-1-carboxamide?

4-[9-benzyl-6-(oxolan-2-ylmethylamino)purin-2-yl]-N-(4-nitrophenyl)piperazine-1-carboxamide has a molecular weight of 557.62 g/mol, XLogP of 3.73, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[9-benzyl-6-(oxolan-2-ylmethylamino)purin-2-yl]-N-(4-nitrophenyl)piperazine-1-carboxamide is sourced from PubChem (CID 23741940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).