ethyl (2S)-2-[2,6-dioxo-1-(2-phenoxyethyl)-3-(4-propan-2-ylphenyl)purin-7-yl]propanoate

C27H30N4O5 — CID 92990419

IUPACethyl (2S)-2-[2,6-dioxo-1-(2-phenoxyethyl)-3-(4-propan-2-ylphenyl)purin-7-yl]propanoate
SMILESCCOC(=O)[C@H](C)n1cnc2c1c(=O)n(CCOc1ccccc1)c(=O)n2-c1ccc(C(C)C)cc1
InChIInChI=1S/C27H30N4O5/c1-5-35-26(33)19(4)30-17-28-24-23(30)25(32)29(15-16-36-22-9-7-6-8-10-22)27(34)31(24)21-13-11-20(12-14-21)18(2)3/h6-14,17-19H,5,15-16H2,1-4H3/t19-/m0/s1
InChIKeyTWZVAFAIMJCMAV-IBGZPJMESA-N
MW490.56 g/mol
LogP3.68
Rot. Bonds9

About ethyl (2S)-2-[2,6-dioxo-1-(2-phenoxyethyl)-3-(4-propan-2-ylphenyl)purin-7-yl]propanoate

ethyl (2S)-2-[2,6-dioxo-1-(2-phenoxyethyl)-3-(4-propan-2-ylphenyl)purin-7-yl]propanoate (PubChem CID 92990419) has the molecular formula C27H30N4O5 and a molecular weight of 490.56 g/mol. Its IUPAC name is ethyl (2S)-2-[2,6-dioxo-1-(2-phenoxyethyl)-3-(4-propan-2-ylphenyl)purin-7-yl]propanoate.

Molecular Properties

Compound Nameethyl (2S)-2-[2,6-dioxo-1-(2-phenoxyethyl)-3-(4-propan-2-ylphenyl)purin-7-yl]propanoate
PubChem CID92990419
Molecular FormulaC27H30N4O5
Molecular Weight490.56 g/mol
Exact Mass490.22
IUPAC Nameethyl (2S)-2-[2,6-dioxo-1-(2-phenoxyethyl)-3-(4-propan-2-ylphenyl)purin-7-yl]propanoate
SMILESCCOC(=O)[C@H](C)n1cnc2c1c(=O)n(CCOc1ccccc1)c(=O)n2-c1ccc(C(C)C)cc1
InChIInChI=1S/C27H30N4O5/c1-5-35-26(33)19(4)30-17-28-24-23(30)25(32)29(15-16-36-22-9-7-6-8-10-22)27(34)31(24)21-13-11-20(12-14-21)18(2)3/h6-14,17-19H,5,15-16H2,1-4H3/t19-/m0/s1
InChIKeyTWZVAFAIMJCMAV-IBGZPJMESA-N
XLogP3.68
TPSA97.35 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.56
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl (2S)-2-[2,6-dioxo-1-(2-phenoxyethyl)-3-(4-propan-2-ylphenyl)purin-7-yl]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (2S)-2-[1-ethyl-2,6-dioxo-3-(4-propan-2-ylphenyl)purin-7-yl]propanoate
CID 93329623
ethyl 2-[2,6-dioxo-3-(4-propan-2-ylphenyl)-1-prop-2-enylpurin-7-yl]propanoate
CID 46047604
ethyl 2-[1-[(2-fluorophenyl)methyl]-2,6-dioxo-3-(4-propan-2-ylphenyl)purin-7-yl]propanoate
CID 46061187
ethyl (2R)-2-[1-ethyl-3-(4-methylphenyl)-2,6-dioxopurin-7-yl]propanoate
CID 93329572
ethyl (2S)-2-[1-(cyclopropylmethyl)-2,6-dioxo-3-phenylpurin-7-yl]propanoate
CID 93329516
1-(2-phenoxyethyl)-3-(4-propan-2-ylphenyl)-7-prop-2-enylpurine-2,6-dione
CID 46060743
ethyl (2R)-2-[1-ethyl-3-(3-methoxyphenyl)-2,6-dioxopurin-7-yl]propanoate
CID 97499622
ethyl (2R)-2-[3-(3-chlorophenyl)-1-ethyl-2,6-dioxopurin-7-yl]propanoate
CID 93329570
ethyl (2S)-2-[3-(4-fluorophenyl)-2,6-dioxo-1-prop-2-enylpurin-7-yl]propanoate
CID 93329532
ethyl 2-[1-benzyl-3-(3-fluorophenyl)-2,6-dioxopurin-7-yl]propanoate
CID 46061359
ethyl (2R)-2-[3-(3-methoxyphenyl)-2,6-dioxo-1-prop-2-enylpurin-7-yl]propanoate
CID 93329663
ethyl 2-[1-ethyl-3-(3-fluorophenyl)-2,6-dioxopurin-7-yl]propanoate
CID 46047030

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[2,6-dioxo-1-(2-phenoxyethyl)-3-(4-propan-2-ylphenyl)purin-7-yl]propanoate?
The IUPAC name of ethyl (2S)-2-[2,6-dioxo-1-(2-phenoxyethyl)-3-(4-propan-2-ylphenyl)purin-7-yl]propanoate (CID 92990419) is ethyl (2S)-2-[2,6-dioxo-1-(2-phenoxyethyl)-3-(4-propan-2-ylphenyl)purin-7-yl]propanoate.
What is the SMILES notation for ethyl (2S)-2-[2,6-dioxo-1-(2-phenoxyethyl)-3-(4-propan-2-ylphenyl)purin-7-yl]propanoate?
The canonical SMILES for ethyl (2S)-2-[2,6-dioxo-1-(2-phenoxyethyl)-3-(4-propan-2-ylphenyl)purin-7-yl]propanoate is CCOC(=O)[C@H](C)n1cnc2c1c(=O)n(CCOc1ccccc1)c(=O)n2-c1ccc(C(C)C)cc1.
What is the InChIKey of ethyl (2S)-2-[2,6-dioxo-1-(2-phenoxyethyl)-3-(4-propan-2-ylphenyl)purin-7-yl]propanoate?
The InChIKey is TWZVAFAIMJCMAV-IBGZPJMESA-N. The full InChI is InChI=1S/C27H30N4O5/c1-5-35-26(33)19(4)30-17-28-24-23(30)25(32)29(15-16-36-22-9-7-6-8-10-22)27(34)31(24)21-13-11-20(12-14-21)18(2)3/h6-14,17-19H,5,15-16H2,1-4H3/t19-/m0/s1.
What are the key properties of ethyl (2S)-2-[2,6-dioxo-1-(2-phenoxyethyl)-3-(4-propan-2-ylphenyl)purin-7-yl]propanoate?
ethyl (2S)-2-[2,6-dioxo-1-(2-phenoxyethyl)-3-(4-propan-2-ylphenyl)purin-7-yl]propanoate has a molecular weight of 490.56 g/mol, XLogP of 3.68, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-[2,6-dioxo-1-(2-phenoxyethyl)-3-(4-propan-2-ylphenyl)purin-7-yl]propanoate is sourced from PubChem (CID 92990419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).