ethyl 2-[2-[2-(4-hydroxyanilino)ethylamino]-6-(2-methylbenzimidazol-1-yl)purin-9-yl]acetate

C25H26N8O3 — CID 167063820

IUPACethyl 2-[2-[2-(4-hydroxyanilino)ethylamino]-6-(2-methylbenzimidazol-1-yl)purin-9-yl]acetate
SMILESCCOC(=O)Cn1cnc2c(-n3c(C)nc4ccccc43)nc(NCCNc3ccc(O)cc3)nc21
InChIInChI=1S/C25H26N8O3/c1-3-36-21(35)14-32-15-28-22-23(32)30-25(27-13-12-26-17-8-10-18(34)11-9-17)31-24(22)33-16(2)29-19-6-4-5-7-20(19)33/h4-11,15,26,34H,3,12-14H2,1-2H3,(H,27,30,31)
InChIKeyVHUQIMLQLOABCT-UHFFFAOYSA-N
MW486.54 g/mol
LogP3.27
Rot. Bonds9

About ethyl 2-[2-[2-(4-hydroxyanilino)ethylamino]-6-(2-methylbenzimidazol-1-yl)purin-9-yl]acetate

ethyl 2-[2-[2-(4-hydroxyanilino)ethylamino]-6-(2-methylbenzimidazol-1-yl)purin-9-yl]acetate (PubChem CID 167063820) has the molecular formula C25H26N8O3 and a molecular weight of 486.54 g/mol. Its IUPAC name is ethyl 2-[2-[2-(4-hydroxyanilino)ethylamino]-6-(2-methylbenzimidazol-1-yl)purin-9-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[2-(4-hydroxyanilino)ethylamino]-6-(2-methylbenzimidazol-1-yl)purin-9-yl]acetate
PubChem CID167063820
Molecular FormulaC25H26N8O3
Molecular Weight486.54 g/mol
Exact Mass486.21
IUPAC Nameethyl 2-[2-[2-(4-hydroxyanilino)ethylamino]-6-(2-methylbenzimidazol-1-yl)purin-9-yl]acetate
SMILESCCOC(=O)Cn1cnc2c(-n3c(C)nc4ccccc43)nc(NCCNc3ccc(O)cc3)nc21
InChIInChI=1S/C25H26N8O3/c1-3-36-21(35)14-32-15-28-22-23(32)30-25(27-13-12-26-17-8-10-18(34)11-9-17)31-24(22)33-16(2)29-19-6-4-5-7-20(19)33/h4-11,15,26,34H,3,12-14H2,1-2H3,(H,27,30,31)
InChIKeyVHUQIMLQLOABCT-UHFFFAOYSA-N
XLogP3.27
TPSA132.01 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.54
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[2-(4-hydroxyanilino)ethylamino]-6-(2-methylbenzimidazol-1-yl)purin-9-yl]acetate?
The IUPAC name of ethyl 2-[2-[2-(4-hydroxyanilino)ethylamino]-6-(2-methylbenzimidazol-1-yl)purin-9-yl]acetate (CID 167063820) is ethyl 2-[2-[2-(4-hydroxyanilino)ethylamino]-6-(2-methylbenzimidazol-1-yl)purin-9-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[2-(4-hydroxyanilino)ethylamino]-6-(2-methylbenzimidazol-1-yl)purin-9-yl]acetate?
The canonical SMILES for ethyl 2-[2-[2-(4-hydroxyanilino)ethylamino]-6-(2-methylbenzimidazol-1-yl)purin-9-yl]acetate is CCOC(=O)Cn1cnc2c(-n3c(C)nc4ccccc43)nc(NCCNc3ccc(O)cc3)nc21.
What is the InChIKey of ethyl 2-[2-[2-(4-hydroxyanilino)ethylamino]-6-(2-methylbenzimidazol-1-yl)purin-9-yl]acetate?
The InChIKey is VHUQIMLQLOABCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N8O3/c1-3-36-21(35)14-32-15-28-22-23(32)30-25(27-13-12-26-17-8-10-18(34)11-9-17)31-24(22)33-16(2)29-19-6-4-5-7-20(19)33/h4-11,15,26,34H,3,12-14H2,1-2H3,(H,27,30,31).
What are the key properties of ethyl 2-[2-[2-(4-hydroxyanilino)ethylamino]-6-(2-methylbenzimidazol-1-yl)purin-9-yl]acetate?
ethyl 2-[2-[2-(4-hydroxyanilino)ethylamino]-6-(2-methylbenzimidazol-1-yl)purin-9-yl]acetate has a molecular weight of 486.54 g/mol, XLogP of 3.27, 9 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[2-(4-hydroxyanilino)ethylamino]-6-(2-methylbenzimidazol-1-yl)purin-9-yl]acetate is sourced from PubChem (CID 167063820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).