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

C33H40BrN5O4 — CID 123939375

IUPACethyl 2-[6-(3-bromophenoxy)-2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxymethyl]amino]purin-9-yl]acetate
SMILESCCOC(=O)Cn1cnc2c(Oc3cccc(Br)c3)nc(N(COC(C)(C)C)Cc3ccc(C4CCCCC4)cc3)nc21
InChIInChI=1S/C33H40BrN5O4/c1-5-41-28(40)20-38-21-35-29-30(38)36-32(37-31(29)43-27-13-9-12-26(34)18-27)39(22-42-33(2,3)4)19-23-14-16-25(17-15-23)24-10-7-6-8-11-24/h9,12-18,21,24H,5-8,10-11,19-20,22H2,1-4H3
InChIKeyRXKIXEIJDIABEZ-UHFFFAOYSA-N
MW650.62 g/mol
LogP7.77
Rot. Bonds11

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

ethyl 2-[6-(3-bromophenoxy)-2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxymethyl]amino]purin-9-yl]acetate (PubChem CID 123939375) has the molecular formula C33H40BrN5O4 and a molecular weight of 650.62 g/mol. Its IUPAC name is ethyl 2-[6-(3-bromophenoxy)-2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxymethyl]amino]purin-9-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-(3-bromophenoxy)-2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxymethyl]amino]purin-9-yl]acetate
PubChem CID123939375
Molecular FormulaC33H40BrN5O4
Molecular Weight650.62 g/mol
Exact Mass649.23
IUPAC Nameethyl 2-[6-(3-bromophenoxy)-2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxymethyl]amino]purin-9-yl]acetate
SMILESCCOC(=O)Cn1cnc2c(Oc3cccc(Br)c3)nc(N(COC(C)(C)C)Cc3ccc(C4CCCCC4)cc3)nc21
InChIInChI=1S/C33H40BrN5O4/c1-5-41-28(40)20-38-21-35-29-30(38)36-32(37-31(29)43-27-13-9-12-26(34)18-27)39(22-42-33(2,3)4)19-23-14-16-25(17-15-23)24-10-7-6-8-11-24/h9,12-18,21,24H,5-8,10-11,19-20,22H2,1-4H3
InChIKeyRXKIXEIJDIABEZ-UHFFFAOYSA-N
XLogP7.77
TPSA91.60 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.62
LogP ≤ 57.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(4-fluorophenoxy)purin-9-yl]acetate
CID 70651937
ethyl 2-[6-chloro-2-[(4-cyclohexylphenyl)methylamino]purin-9-yl]acetate
CID 56595891
ethyl 2-[6-(benzylamino)-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate
CID 67123115
2-[2-[(4-cyclohexylphenyl)methylamino]-6-(4-fluorophenoxy)purin-9-yl]acetic acid
CID 53322972
ethyl 2-[6-anilino-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetate;ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(2-methylpropylamino)purin-9-yl]acetate;ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(prop-2-enylamino)purin-9-yl]acetate;ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(propylamino)purin-9-yl]acetate
CID 159593707
2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(3-methylbutylamino)purin-9-yl]acetic acid
CID 56596483
[2-[2-[(4-cyclohexylphenyl)methylamino]-6-(3-methylbutylamino)purin-9-yl]acetyl]oxymethyl 2,2-dimethylpropanoate
CID 71770332
acetyloxymethyl 2-[2-[(4-cyclohexylphenyl)methylamino]-6-(4-fluoroanilino)purin-9-yl]acetate
CID 71770580
(3R)-1-[2-(3-bromophenoxy)pyridine-3-carbonyl]-N,N-dimethylpiperidine-3-carboxamide
CID 95044642
ethyl 2-(2-amino-6-chloropurin-9-yl)acetate;ethyl 2-(2-amino-6-morpholin-4-ylpurin-9-yl)acetate;ethyl 2-[6-(butylamino)-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate;ethyl 2-[2-(cyclohexanecarbonylamino)-6-morpholin-4-ylpurin-9-yl]acetate;ethyl 2-[2-[(4-cyclohexylbenzoyl)amino]-6-morpholin-4-ylpurin-9-yl]acetate
CID 161195178
ethyl 2-(4-cyclohexylphenoxy)-3-(4-hydroxyphenyl)-2-methylpropanoate
CID 69314782
ethyl 2-(4-cyclohexylphenyl)cyclopropane-1-carboxylate
CID 70420444

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-(3-bromophenoxy)-2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxymethyl]amino]purin-9-yl]acetate?
The IUPAC name of ethyl 2-[6-(3-bromophenoxy)-2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxymethyl]amino]purin-9-yl]acetate (CID 123939375) is ethyl 2-[6-(3-bromophenoxy)-2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxymethyl]amino]purin-9-yl]acetate.
What is the SMILES notation for ethyl 2-[6-(3-bromophenoxy)-2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxymethyl]amino]purin-9-yl]acetate?
The canonical SMILES for ethyl 2-[6-(3-bromophenoxy)-2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxymethyl]amino]purin-9-yl]acetate is CCOC(=O)Cn1cnc2c(Oc3cccc(Br)c3)nc(N(COC(C)(C)C)Cc3ccc(C4CCCCC4)cc3)nc21.
What is the InChIKey of ethyl 2-[6-(3-bromophenoxy)-2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxymethyl]amino]purin-9-yl]acetate?
The InChIKey is RXKIXEIJDIABEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40BrN5O4/c1-5-41-28(40)20-38-21-35-29-30(38)36-32(37-31(29)43-27-13-9-12-26(34)18-27)39(22-42-33(2,3)4)19-23-14-16-25(17-15-23)24-10-7-6-8-11-24/h9,12-18,21,24H,5-8,10-11,19-20,22H2,1-4H3.
What are the key properties of ethyl 2-[6-(3-bromophenoxy)-2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxymethyl]amino]purin-9-yl]acetate?
ethyl 2-[6-(3-bromophenoxy)-2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxymethyl]amino]purin-9-yl]acetate has a molecular weight of 650.62 g/mol, XLogP of 7.77, 11 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)oxymethyl]amino]purin-9-yl]acetate is sourced from PubChem (CID 123939375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).