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

C27H32N6O3 — CID 71770075

IUPACethyl 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(furan-2-ylmethylamino)purin-9-yl]acetate
SMILESCCOC(=O)Cn1cnc2c(NCc3ccco3)nc(NCc3ccc(C4CCCCC4)cc3)nc21
InChIInChI=1S/C27H32N6O3/c1-2-35-23(34)17-33-18-30-24-25(28-16-22-9-6-14-36-22)31-27(32-26(24)33)29-15-19-10-12-21(13-11-19)20-7-4-3-5-8-20/h6,9-14,18,20H,2-5,7-8,15-17H2,1H3,(H2,28,29,31,32)
InChIKeyWSXMIKXCTXEJCZ-UHFFFAOYSA-N
MW488.59 g/mol
LogP5.25
Rot. Bonds10

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

ethyl 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(furan-2-ylmethylamino)purin-9-yl]acetate (PubChem CID 71770075) has the molecular formula C27H32N6O3 and a molecular weight of 488.59 g/mol. Its IUPAC name is ethyl 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(furan-2-ylmethylamino)purin-9-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(furan-2-ylmethylamino)purin-9-yl]acetate
PubChem CID71770075
Molecular FormulaC27H32N6O3
Molecular Weight488.59 g/mol
Exact Mass488.25
IUPAC Nameethyl 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(furan-2-ylmethylamino)purin-9-yl]acetate
SMILESCCOC(=O)Cn1cnc2c(NCc3ccco3)nc(NCc3ccc(C4CCCCC4)cc3)nc21
InChIInChI=1S/C27H32N6O3/c1-2-35-23(34)17-33-18-30-24-25(28-16-22-9-6-14-36-22)31-27(32-26(24)33)29-15-19-10-12-21(13-11-19)20-7-4-3-5-8-20/h6,9-14,18,20H,2-5,7-8,15-17H2,1H3,(H2,28,29,31,32)
InChIKeyWSXMIKXCTXEJCZ-UHFFFAOYSA-N
XLogP5.25
TPSA107.10 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.59
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(furan-2-ylmethylamino)purin-9-yl]acetate?
The IUPAC name of ethyl 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(furan-2-ylmethylamino)purin-9-yl]acetate (CID 71770075) is ethyl 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(furan-2-ylmethylamino)purin-9-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(furan-2-ylmethylamino)purin-9-yl]acetate?
The canonical SMILES for ethyl 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(furan-2-ylmethylamino)purin-9-yl]acetate is CCOC(=O)Cn1cnc2c(NCc3ccco3)nc(NCc3ccc(C4CCCCC4)cc3)nc21.
What is the InChIKey of ethyl 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(furan-2-ylmethylamino)purin-9-yl]acetate?
The InChIKey is WSXMIKXCTXEJCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6O3/c1-2-35-23(34)17-33-18-30-24-25(28-16-22-9-6-14-36-22)31-27(32-26(24)33)29-15-19-10-12-21(13-11-19)20-7-4-3-5-8-20/h6,9-14,18,20H,2-5,7-8,15-17H2,1H3,(H2,28,29,31,32).
What are the key properties of ethyl 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(furan-2-ylmethylamino)purin-9-yl]acetate?
ethyl 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(furan-2-ylmethylamino)purin-9-yl]acetate has a molecular weight of 488.59 g/mol, XLogP of 5.25, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(furan-2-ylmethylamino)purin-9-yl]acetate is sourced from PubChem (CID 71770075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).