2-[2-[(4-cyclohexylphenyl)methylamino]-6-(3-nitrophenoxy)purin-9-yl]acetic acid

C26H26N6O5 — CID 53320438

IUPAC2-[2-[(4-cyclohexylphenyl)methylamino]-6-(3-nitrophenoxy)purin-9-yl]acetic acid
SMILESO=C(O)Cn1cnc2c(Oc3cccc([N+](=O)[O-])c3)nc(NCc3ccc(C4CCCCC4)cc3)nc21
InChIInChI=1S/C26H26N6O5/c33-22(34)15-31-16-28-23-24(31)29-26(30-25(23)37-21-8-4-7-20(13-21)32(35)36)27-14-17-9-11-19(12-10-17)18-5-2-1-3-6-18/h4,7-13,16,18H,1-3,5-6,14-15H2,(H,33,34)(H,27,29,30)
InChIKeyQGRVKPWIIXOXKU-UHFFFAOYSA-N
MW502.53 g/mol
LogP5.27
Rot. Bonds9

About 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(3-nitrophenoxy)purin-9-yl]acetic acid

2-[2-[(4-cyclohexylphenyl)methylamino]-6-(3-nitrophenoxy)purin-9-yl]acetic acid (PubChem CID 53320438) has the molecular formula C26H26N6O5 and a molecular weight of 502.53 g/mol. Its IUPAC name is 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(3-nitrophenoxy)purin-9-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(4-cyclohexylphenyl)methylamino]-6-(3-nitrophenoxy)purin-9-yl]acetic acid
PubChem CID53320438
Molecular FormulaC26H26N6O5
Molecular Weight502.53 g/mol
Exact Mass502.20
IUPAC Name2-[2-[(4-cyclohexylphenyl)methylamino]-6-(3-nitrophenoxy)purin-9-yl]acetic acid
SMILESO=C(O)Cn1cnc2c(Oc3cccc([N+](=O)[O-])c3)nc(NCc3ccc(C4CCCCC4)cc3)nc21
InChIInChI=1S/C26H26N6O5/c33-22(34)15-31-16-28-23-24(31)29-26(30-25(23)37-21-8-4-7-20(13-21)32(35)36)27-14-17-9-11-19(12-10-17)18-5-2-1-3-6-18/h4,7-13,16,18H,1-3,5-6,14-15H2,(H,33,34)(H,27,29,30)
InChIKeyQGRVKPWIIXOXKU-UHFFFAOYSA-N
XLogP5.27
TPSA145.30 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.53
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(3-nitrophenoxy)purin-9-yl]acetic acid?
The IUPAC name of 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(3-nitrophenoxy)purin-9-yl]acetic acid (CID 53320438) is 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(3-nitrophenoxy)purin-9-yl]acetic acid.
What is the SMILES notation for 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(3-nitrophenoxy)purin-9-yl]acetic acid?
The canonical SMILES for 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(3-nitrophenoxy)purin-9-yl]acetic acid is O=C(O)Cn1cnc2c(Oc3cccc([N+](=O)[O-])c3)nc(NCc3ccc(C4CCCCC4)cc3)nc21.
What is the InChIKey of 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(3-nitrophenoxy)purin-9-yl]acetic acid?
The InChIKey is QGRVKPWIIXOXKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N6O5/c33-22(34)15-31-16-28-23-24(31)29-26(30-25(23)37-21-8-4-7-20(13-21)32(35)36)27-14-17-9-11-19(12-10-17)18-5-2-1-3-6-18/h4,7-13,16,18H,1-3,5-6,14-15H2,(H,33,34)(H,27,29,30).
What are the key properties of 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(3-nitrophenoxy)purin-9-yl]acetic acid?
2-[2-[(4-cyclohexylphenyl)methylamino]-6-(3-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-(3-nitrophenoxy)purin-9-yl]acetic acid is sourced from PubChem (CID 53320438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).