ethyl 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(4-nitrophenoxy)purin-9-yl]acetate

C28H30N6O5 — CID 71770208

IUPACethyl 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(4-nitrophenoxy)purin-9-yl]acetate
SMILESCCOC(=O)Cn1cnc2c(Oc3ccc([N+](=O)[O-])cc3)nc(NCc3ccc(C4CCCCC4)cc3)nc21
InChIInChI=1S/C28H30N6O5/c1-2-38-24(35)17-33-18-30-25-26(33)31-28(32-27(25)39-23-14-12-22(13-15-23)34(36)37)29-16-19-8-10-21(11-9-19)20-6-4-3-5-7-20/h8-15,18,20H,2-7,16-17H2,1H3,(H,29,31,32)
InChIKeyOBEUJENJUOHVIX-UHFFFAOYSA-N
MW530.59 g/mol
LogP5.75
Rot. Bonds10

About ethyl 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(4-nitrophenoxy)purin-9-yl]acetate

ethyl 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(4-nitrophenoxy)purin-9-yl]acetate (PubChem CID 71770208) has the molecular formula C28H30N6O5 and a molecular weight of 530.59 g/mol. Its IUPAC name is ethyl 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(4-nitrophenoxy)purin-9-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(4-nitrophenoxy)purin-9-yl]acetate
PubChem CID71770208
Molecular FormulaC28H30N6O5
Molecular Weight530.59 g/mol
Exact Mass530.23
IUPAC Nameethyl 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(4-nitrophenoxy)purin-9-yl]acetate
SMILESCCOC(=O)Cn1cnc2c(Oc3ccc([N+](=O)[O-])cc3)nc(NCc3ccc(C4CCCCC4)cc3)nc21
InChIInChI=1S/C28H30N6O5/c1-2-38-24(35)17-33-18-30-25-26(33)31-28(32-27(25)39-23-14-12-22(13-15-23)34(36)37)29-16-19-8-10-21(11-9-19)20-6-4-3-5-7-20/h8-15,18,20H,2-7,16-17H2,1H3,(H,29,31,32)
InChIKeyOBEUJENJUOHVIX-UHFFFAOYSA-N
XLogP5.75
TPSA134.30 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.59
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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 ethyl 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(4-nitrophenoxy)purin-9-yl]acetate?
The IUPAC name of ethyl 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(4-nitrophenoxy)purin-9-yl]acetate (CID 71770208) is ethyl 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(4-nitrophenoxy)purin-9-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(4-nitrophenoxy)purin-9-yl]acetate?
The canonical SMILES for ethyl 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(4-nitrophenoxy)purin-9-yl]acetate is CCOC(=O)Cn1cnc2c(Oc3ccc([N+](=O)[O-])cc3)nc(NCc3ccc(C4CCCCC4)cc3)nc21.
What is the InChIKey of ethyl 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(4-nitrophenoxy)purin-9-yl]acetate?
The InChIKey is OBEUJENJUOHVIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O5/c1-2-38-24(35)17-33-18-30-25-26(33)31-28(32-27(25)39-23-14-12-22(13-15-23)34(36)37)29-16-19-8-10-21(11-9-19)20-6-4-3-5-7-20/h8-15,18,20H,2-7,16-17H2,1H3,(H,29,31,32).
What are the key properties of ethyl 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(4-nitrophenoxy)purin-9-yl]acetate?
ethyl 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(4-nitrophenoxy)purin-9-yl]acetate has a molecular weight of 530.59 g/mol, XLogP of 5.75, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(4-nitrophenoxy)purin-9-yl]acetate is sourced from PubChem (CID 71770208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).