ethyl 2-[6-(3-bromophenoxy)-2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetate

C33H38BrN5O5 — CID 56596038

IUPACethyl 2-[6-(3-bromophenoxy)-2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetate
SMILESCCOC(=O)Cn1cnc2c(Oc3cccc(Br)c3)nc(N(Cc3ccc(C4CCCCC4)cc3)C(=O)OC(C)(C)C)nc21
InChIInChI=1S/C33H38BrN5O5/c1-5-42-27(40)20-38-21-35-28-29(38)36-31(37-30(28)43-26-13-9-12-25(34)18-26)39(32(41)44-33(2,3)4)19-22-14-16-24(17-15-22)23-10-7-6-8-11-23/h9,12-18,21,23H,5-8,10-11,19-20H2,1-4H3
InChIKeyUCZLLMHKWGLYMM-UHFFFAOYSA-N
MW664.60 g/mol
LogP7.93
Rot. Bonds9

About ethyl 2-[6-(3-bromophenoxy)-2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetate

ethyl 2-[6-(3-bromophenoxy)-2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetate (PubChem CID 56596038) has the molecular formula C33H38BrN5O5 and a molecular weight of 664.60 g/mol. Its IUPAC name is ethyl 2-[6-(3-bromophenoxy)-2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-(3-bromophenoxy)-2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetate
PubChem CID56596038
Molecular FormulaC33H38BrN5O5
Molecular Weight664.60 g/mol
Exact Mass663.21
IUPAC Nameethyl 2-[6-(3-bromophenoxy)-2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetate
SMILESCCOC(=O)Cn1cnc2c(Oc3cccc(Br)c3)nc(N(Cc3ccc(C4CCCCC4)cc3)C(=O)OC(C)(C)C)nc21
InChIInChI=1S/C33H38BrN5O5/c1-5-42-27(40)20-38-21-35-28-29(38)36-31(37-30(28)43-26-13-9-12-25(34)18-26)39(32(41)44-33(2,3)4)19-22-14-16-24(17-15-22)23-10-7-6-8-11-23/h9,12-18,21,23H,5-8,10-11,19-20H2,1-4H3
InChIKeyUCZLLMHKWGLYMM-UHFFFAOYSA-N
XLogP7.93
TPSA108.67 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.60
LogP ≤ 57.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-(3-bromophenoxy)-2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetate?
The IUPAC name of ethyl 2-[6-(3-bromophenoxy)-2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetate (CID 56596038) is ethyl 2-[6-(3-bromophenoxy)-2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetate.
What is the SMILES notation for ethyl 2-[6-(3-bromophenoxy)-2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetate?
The canonical SMILES for ethyl 2-[6-(3-bromophenoxy)-2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetate is CCOC(=O)Cn1cnc2c(Oc3cccc(Br)c3)nc(N(Cc3ccc(C4CCCCC4)cc3)C(=O)OC(C)(C)C)nc21.
What is the InChIKey of ethyl 2-[6-(3-bromophenoxy)-2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetate?
The InChIKey is UCZLLMHKWGLYMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38BrN5O5/c1-5-42-27(40)20-38-21-35-28-29(38)36-31(37-30(28)43-26-13-9-12-25(34)18-26)39(32(41)44-33(2,3)4)19-22-14-16-24(17-15-22)23-10-7-6-8-11-23/h9,12-18,21,23H,5-8,10-11,19-20H2,1-4H3.
What are the key properties of ethyl 2-[6-(3-bromophenoxy)-2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetate?
ethyl 2-[6-(3-bromophenoxy)-2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetate has a molecular weight of 664.60 g/mol, XLogP of 7.93, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-(3-bromophenoxy)-2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetate is sourced from PubChem (CID 56596038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).