ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxymethyl]amino]-6-(2,3,4,5,6-pentafluorophenoxy)purin-9-yl]acetate

C33H36F5N5O4 — CID 123979925

IUPACethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxymethyl]amino]-6-(2,3,4,5,6-pentafluorophenoxy)purin-9-yl]acetate
SMILESCCOC(=O)Cn1cnc2c(Oc3c(F)c(F)c(F)c(F)c3F)nc(N(COC(C)(C)C)Cc3ccc(C4CCCCC4)cc3)nc21
InChIInChI=1S/C33H36F5N5O4/c1-5-45-22(44)16-42-17-39-28-30(42)40-32(41-31(28)47-29-26(37)24(35)23(34)25(36)27(29)38)43(18-46-33(2,3)4)15-19-11-13-21(14-12-19)20-9-7-6-8-10-20/h11-14,17,20H,5-10,15-16,18H2,1-4H3
InChIKeyCDJIZOWNPZFIQC-UHFFFAOYSA-N
MW661.67 g/mol
LogP7.70
Rot. Bonds11

About ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxymethyl]amino]-6-(2,3,4,5,6-pentafluorophenoxy)purin-9-yl]acetate

ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxymethyl]amino]-6-(2,3,4,5,6-pentafluorophenoxy)purin-9-yl]acetate (PubChem CID 123979925) has the molecular formula C33H36F5N5O4 and a molecular weight of 661.67 g/mol. Its IUPAC name is ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxymethyl]amino]-6-(2,3,4,5,6-pentafluorophenoxy)purin-9-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxymethyl]amino]-6-(2,3,4,5,6-pentafluorophenoxy)purin-9-yl]acetate
PubChem CID123979925
Molecular FormulaC33H36F5N5O4
Molecular Weight661.67 g/mol
Exact Mass661.27
IUPAC Nameethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxymethyl]amino]-6-(2,3,4,5,6-pentafluorophenoxy)purin-9-yl]acetate
SMILESCCOC(=O)Cn1cnc2c(Oc3c(F)c(F)c(F)c(F)c3F)nc(N(COC(C)(C)C)Cc3ccc(C4CCCCC4)cc3)nc21
InChIInChI=1S/C33H36F5N5O4/c1-5-45-22(44)16-42-17-39-28-30(42)40-32(41-31(28)47-29-26(37)24(35)23(34)25(36)27(29)38)43(18-46-33(2,3)4)15-19-11-13-21(14-12-19)20-9-7-6-8-10-20/h11-14,17,20H,5-10,15-16,18H2,1-4H3
InChIKeyCDJIZOWNPZFIQC-UHFFFAOYSA-N
XLogP7.70
TPSA91.60 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.67
LogP ≤ 57.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxymethyl]amino]-6-(2,3,4,5,6-pentafluorophenoxy)purin-9-yl]acetate with MolForge

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Related Compounds

2-(6-Benzoxypurin-9-yl)-1-[4-(2,4,6-trimethylbenzyl)piperazino]ethanone
CID 44246639
2-(2-(4-cyclohexylbenzylamino)-6-phenoxy-9H-purin-9-yl)acetic acid
CID 53317809
2-(6-(3-bromophenoxy)-2-((4-cyclohexylbenzyl)amino)-9H-purin-9-yl)acetic acid
CID 53321741
2-(2-((4-cyclohexylbenzyl)amino)-6-(4-fluorophenoxy)-9H-purin-9-yl)acetic acid
CID 53322972
9-benzyl-6-(4-methoxyphenoxy)-9H-purine
CID 2028588
9-[3-[4-[(4-Methylphenyl)methyl]piperazin-1-yl]propyl]-6-phenylmethoxypurine
CID 45281108
9H-Purine-9-acetic acid, 2-amino-6-(phenylmethoxy)-, ethyl ester
CID 10019332
2-(2-((4-cyclohexylbenzyl)amino)-6-(perfluorophenoxy)-9H-purin-9-yl)acetic acid
CID 53316472
2-(2-((4-cyclohexylbenzyl)amino)-6-(3-nitrophenoxy)-9H-purin-9-yl)acetic acid
CID 53320438
6-(cyclopropylmethoxy)-8-(3-methylphenyl)-7-[4-(trifluoromethyl)benzyl]-7H-purine-2-carboxylic acid
CID 90317665
6-(Cyclobutylmethoxy)-8-(3-methylphenyl)-7-[4-(trifluoromethyl)benzyl]-7h-purine-2-carboxylic acid
CID 90317868
6-{[(1r)-1-Cyclobutylethyl]amino}-8-(1-phenoxyethyl)-7-[4-[4 (trifluoromethyl)benzyl]-7h-purine-2-carboxylic acid
CID 90318290

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxymethyl]amino]-6-(2,3,4,5,6-pentafluorophenoxy)purin-9-yl]acetate?
The IUPAC name of ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxymethyl]amino]-6-(2,3,4,5,6-pentafluorophenoxy)purin-9-yl]acetate (CID 123979925) is ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxymethyl]amino]-6-(2,3,4,5,6-pentafluorophenoxy)purin-9-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxymethyl]amino]-6-(2,3,4,5,6-pentafluorophenoxy)purin-9-yl]acetate?
The canonical SMILES for ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxymethyl]amino]-6-(2,3,4,5,6-pentafluorophenoxy)purin-9-yl]acetate is CCOC(=O)Cn1cnc2c(Oc3c(F)c(F)c(F)c(F)c3F)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-(2,3,4,5,6-pentafluorophenoxy)purin-9-yl]acetate?
The InChIKey is CDJIZOWNPZFIQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H36F5N5O4/c1-5-45-22(44)16-42-17-39-28-30(42)40-32(41-31(28)47-29-26(37)24(35)23(34)25(36)27(29)38)43(18-46-33(2,3)4)15-19-11-13-21(14-12-19)20-9-7-6-8-10-20/h11-14,17,20H,5-10,15-16,18H2,1-4H3.
What are the key properties of ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxymethyl]amino]-6-(2,3,4,5,6-pentafluorophenoxy)purin-9-yl]acetate?
ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxymethyl]amino]-6-(2,3,4,5,6-pentafluorophenoxy)purin-9-yl]acetate has a molecular weight of 661.67 g/mol, XLogP of 7.70, 11 rotatable bonds, 0 hydrogen bond donors, and 9 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-(2,3,4,5,6-pentafluorophenoxy)purin-9-yl]acetate is sourced from PubChem (CID 123979925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).