Ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxymethyl]amino]-6-[furan-2-ylmethyl(methyl)amino]purin-9-yl]acetate

C₃₃H₄₄N₆O₄ — CID 123652826

About Ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxymethyl]amino]-6-[furan-2-ylmethyl(methyl)amino]purin-9-yl]acetate

Ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxymethyl]amino]-6-[furan-2-ylmethyl(methyl)amino]purin-9-yl]acetate (PubChem CID 123652826) has the molecular formula C₃₃H₄₄N₆O₄ and a molecular weight of 588.75 g/mol. Its IUPAC name is ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxymethyl]amino]-6-[furan-2-ylmethyl(methyl)amino]purin-9-yl]acetate.

Molecular Properties

• Compound Name: Ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxymethyl]amino]-6-[furan-2-ylmethyl(methyl)amino]purin-9-yl]acetate
• PubChem CID: 123652826
• Molecular Formula: C₃₃H₄₄N₆O₄
• Molecular Weight: 588.75 g/mol
• Exact Mass: 588.34
• IUPAC Name: ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxymethyl]amino]-6-[furan-2-ylmethyl(methyl)amino]purin-9-yl]acetate
• SMILES: CCOC(=O)Cn1cnc2c(N(C)Cc3ccco3)nc(N(COC(C)(C)C)Cc3ccc(C4CCCCC4)cc3)nc21
• InChI: InChI=1S/C33H44N6O4/c1-6-41-28(40)21-38-22-34-29-30(37(5)20-27-13-10-18-42-27)35-32(36-31(29)38)39(23-43-33(2,3)4)19-24-14-16-26(17-15-24)25-11-8-7-9-12-25/h10,13-18,22,25H,6-9,11-12,19-21,23H2,1-5H3
• InChIKey: JCHNJHMKXQBYDI-UHFFFAOYSA-N
• XLogP: 6.45
• TPSA: 98.75 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.75
LogP ≤ 5	6.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxymethyl]amino]-6-[furan-2-ylmethyl(methyl)amino]purin-9-yl]acetate?

The IUPAC name of Ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxymethyl]amino]-6-[furan-2-ylmethyl(methyl)amino]purin-9-yl]acetate (CID 123652826) is ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxymethyl]amino]-6-[furan-2-ylmethyl(methyl)amino]purin-9-yl]acetate.

What is the SMILES notation for Ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxymethyl]amino]-6-[furan-2-ylmethyl(methyl)amino]purin-9-yl]acetate?

The canonical SMILES for Ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxymethyl]amino]-6-[furan-2-ylmethyl(methyl)amino]purin-9-yl]acetate is CCOC(=O)Cn1cnc2c(N(C)Cc3ccco3)nc(N(COC(C)(C)C)Cc3ccc(C4CCCCC4)cc3)nc21.

What is the InChIKey of Ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxymethyl]amino]-6-[furan-2-ylmethyl(methyl)amino]purin-9-yl]acetate?

The InChIKey is JCHNJHMKXQBYDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44N6O4/c1-6-41-28(40)21-38-22-34-29-30(37(5)20-27-13-10-18-42-27)35-32(36-31(29)38)39(23-43-33(2,3)4)19-24-14-16-26(17-15-24)25-11-8-7-9-12-25/h10,13-18,22,25H,6-9,11-12,19-21,23H2,1-5H3.

What are the key properties of Ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxymethyl]amino]-6-[furan-2-ylmethyl(methyl)amino]purin-9-yl]acetate?

Ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxymethyl]amino]-6-[furan-2-ylmethyl(methyl)amino]purin-9-yl]acetate has a molecular weight of 588.75 g/mol, XLogP of 6.45, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for Ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxymethyl]amino]-6-[furan-2-ylmethyl(methyl)amino]purin-9-yl]acetate is sourced from PubChem (CID 123652826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 123652826 — identifiers, structure, computed properties (public domain)

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