ethyl 2-[6-(butylamino)-2-[(4-hexan-3-ylbenzoyl)amino]purin-9-yl]acetate

C26H36N6O3 — CID 70652479

IUPACethyl 2-[6-(butylamino)-2-[(4-hexan-3-ylbenzoyl)amino]purin-9-yl]acetate
SMILESCCCCNc1nc(NC(=O)c2ccc(C(CC)CCC)cc2)nc2c1ncn2CC(=O)OCC
InChIInChI=1S/C26H36N6O3/c1-5-9-15-27-23-22-24(32(17-28-22)16-21(33)35-8-4)30-26(29-23)31-25(34)20-13-11-19(12-14-20)18(7-3)10-6-2/h11-14,17-18H,5-10,15-16H2,1-4H3,(H2,27,29,30,31,34)
InChIKeyHXALXAIRZLCHIC-UHFFFAOYSA-N
MW480.61 g/mol
LogP5.15
Rot. Bonds13

About ethyl 2-[6-(butylamino)-2-[(4-hexan-3-ylbenzoyl)amino]purin-9-yl]acetate

ethyl 2-[6-(butylamino)-2-[(4-hexan-3-ylbenzoyl)amino]purin-9-yl]acetate (PubChem CID 70652479) has the molecular formula C26H36N6O3 and a molecular weight of 480.61 g/mol. Its IUPAC name is ethyl 2-[6-(butylamino)-2-[(4-hexan-3-ylbenzoyl)amino]purin-9-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-(butylamino)-2-[(4-hexan-3-ylbenzoyl)amino]purin-9-yl]acetate
PubChem CID70652479
Molecular FormulaC26H36N6O3
Molecular Weight480.61 g/mol
Exact Mass480.28
IUPAC Nameethyl 2-[6-(butylamino)-2-[(4-hexan-3-ylbenzoyl)amino]purin-9-yl]acetate
SMILESCCCCNc1nc(NC(=O)c2ccc(C(CC)CCC)cc2)nc2c1ncn2CC(=O)OCC
InChIInChI=1S/C26H36N6O3/c1-5-9-15-27-23-22-24(32(17-28-22)16-21(33)35-8-4)30-26(29-23)31-25(34)20-13-11-19(12-14-20)18(7-3)10-6-2/h11-14,17-18H,5-10,15-16H2,1-4H3,(H2,27,29,30,31,34)
InChIKeyHXALXAIRZLCHIC-UHFFFAOYSA-N
XLogP5.15
TPSA111.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.61
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-(butylamino)-2-[(4-hexan-3-ylbenzoyl)amino]purin-9-yl]acetate?
The IUPAC name of ethyl 2-[6-(butylamino)-2-[(4-hexan-3-ylbenzoyl)amino]purin-9-yl]acetate (CID 70652479) is ethyl 2-[6-(butylamino)-2-[(4-hexan-3-ylbenzoyl)amino]purin-9-yl]acetate.
What is the SMILES notation for ethyl 2-[6-(butylamino)-2-[(4-hexan-3-ylbenzoyl)amino]purin-9-yl]acetate?
The canonical SMILES for ethyl 2-[6-(butylamino)-2-[(4-hexan-3-ylbenzoyl)amino]purin-9-yl]acetate is CCCCNc1nc(NC(=O)c2ccc(C(CC)CCC)cc2)nc2c1ncn2CC(=O)OCC.
What is the InChIKey of ethyl 2-[6-(butylamino)-2-[(4-hexan-3-ylbenzoyl)amino]purin-9-yl]acetate?
The InChIKey is HXALXAIRZLCHIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N6O3/c1-5-9-15-27-23-22-24(32(17-28-22)16-21(33)35-8-4)30-26(29-23)31-25(34)20-13-11-19(12-14-20)18(7-3)10-6-2/h11-14,17-18H,5-10,15-16H2,1-4H3,(H2,27,29,30,31,34).
What are the key properties of ethyl 2-[6-(butylamino)-2-[(4-hexan-3-ylbenzoyl)amino]purin-9-yl]acetate?
ethyl 2-[6-(butylamino)-2-[(4-hexan-3-ylbenzoyl)amino]purin-9-yl]acetate has a molecular weight of 480.61 g/mol, XLogP of 5.15, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-(butylamino)-2-[(4-hexan-3-ylbenzoyl)amino]purin-9-yl]acetate is sourced from PubChem (CID 70652479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).