2-[2-[(4-cyclohexylphenyl)methylamino]-6-(4-nitrophenoxy)purin-9-yl]acetic acid

C26H26N6O5 — CID 53316471

About 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(4-nitrophenoxy)purin-9-yl]acetic acid

2-[2-[(4-cyclohexylphenyl)methylamino]-6-(4-nitrophenoxy)purin-9-yl]acetic acid (PubChem CID 53316471) has the molecular formula C26H26N6O5 and a molecular weight of 502.53 g/mol. Its IUPAC name is 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(4-nitrophenoxy)purin-9-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(4-nitrophenoxy)purin-9-yl]acetic acid
• PubChem CID: 53316471
• Molecular Formula: C26H26N6O5
• Molecular Weight: 502.53 g/mol
• Exact Mass: 502.20
• IUPAC Name: 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(4-nitrophenoxy)purin-9-yl]acetic acid
• SMILES: O=C(O)Cn1cnc2c(Oc3ccc([N+](=O)[O-])cc3)nc(NCc3ccc(C4CCCCC4)cc3)nc21
• InChI: InChI=1S/C26H26N6O5/c33-22(34)15-31-16-28-23-24(31)29-26(30-25(23)37-21-12-10-20(11-13-21)32(35)36)27-14-17-6-8-19(9-7-17)18-4-2-1-3-5-18/h6-13,16,18H,1-5,14-15H2,(H,33,34)(H,27,29,30)
• InChIKey: VPBXSGJXHXOQAQ-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 145.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.53
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(4-nitrophenoxy)purin-9-yl]acetic acid?

The IUPAC name of 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(4-nitrophenoxy)purin-9-yl]acetic acid (CID 53316471) is 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(4-nitrophenoxy)purin-9-yl]acetic acid.

What is the SMILES notation for 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(4-nitrophenoxy)purin-9-yl]acetic acid?

The canonical SMILES for 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(4-nitrophenoxy)purin-9-yl]acetic acid is O=C(O)Cn1cnc2c(Oc3ccc([N+](=O)[O-])cc3)nc(NCc3ccc(C4CCCCC4)cc3)nc21.

What is the InChIKey of 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(4-nitrophenoxy)purin-9-yl]acetic acid?

The InChIKey is VPBXSGJXHXOQAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6O5/c33-22(34)15-31-16-28-23-24(31)29-26(30-25(23)37-21-12-10-20(11-13-21)32(35)36)27-14-17-6-8-19(9-7-17)18-4-2-1-3-5-18/h6-13,16,18H,1-5,14-15H2,(H,33,34)(H,27,29,30).

What are the key properties of 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(4-nitrophenoxy)purin-9-yl]acetic acid?

2-[2-[(4-cyclohexylphenyl)methylamino]-6-(4-nitrophenoxy)purin-9-yl]acetic acid has a molecular weight of 502.53 g/mol, XLogP of 5.27, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(4-nitrophenoxy)purin-9-yl]acetic acid is sourced from PubChem (CID 53316471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).