ethyl 2-[4-[7-[(2-fluorophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]piperazin-1-yl]acetate

C21H25FN6O4 — CID 16618715

IUPACethyl 2-[4-[7-[(2-fluorophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]piperazin-1-yl]acetate
SMILESCCOC(=O)CN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccccc2F)CC1
InChIInChI=1S/C21H25FN6O4/c1-3-32-16(29)13-26-8-10-27(11-9-26)20-23-18-17(19(30)24-21(31)25(18)2)28(20)12-14-6-4-5-7-15(14)22/h4-7H,3,8-13H2,1-2H3,(H,24,30,31)
InChIKeyMYIQDAZEABOULH-UHFFFAOYSA-N
MW444.47 g/mol
LogP0.30
Rot. Bonds6

About ethyl 2-[4-[7-[(2-fluorophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]piperazin-1-yl]acetate

ethyl 2-[4-[7-[(2-fluorophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]piperazin-1-yl]acetate (PubChem CID 16618715) has the molecular formula C21H25FN6O4 and a molecular weight of 444.47 g/mol. Its IUPAC name is ethyl 2-[4-[7-[(2-fluorophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]piperazin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[7-[(2-fluorophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]piperazin-1-yl]acetate
PubChem CID16618715
Molecular FormulaC21H25FN6O4
Molecular Weight444.47 g/mol
Exact Mass444.19
IUPAC Nameethyl 2-[4-[7-[(2-fluorophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]piperazin-1-yl]acetate
SMILESCCOC(=O)CN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccccc2F)CC1
InChIInChI=1S/C21H25FN6O4/c1-3-32-16(29)13-26-8-10-27(11-9-26)20-23-18-17(19(30)24-21(31)25(18)2)28(20)12-14-6-4-5-7-15(14)22/h4-7H,3,8-13H2,1-2H3,(H,24,30,31)
InChIKeyMYIQDAZEABOULH-UHFFFAOYSA-N
XLogP0.30
TPSA105.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.47
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze ethyl 2-[4-[7-[(2-fluorophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]piperazin-1-yl]acetate 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

7-[(2-fluorophenyl)methyl]-8-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-3-methylpurine-2,6-dione
CID 16618682
7-[(2-fluorophenyl)methyl]-3-methyl-8-[4-(2-methylprop-2-enyl)piperazin-1-yl]purine-2,6-dione
CID 3164297
ethyl 2-[4-[3-methyl-2,6-dioxo-7-(2-phenylethyl)purin-8-yl]piperazin-1-yl]acetate
CID 16618570
7-[(2-fluorophenyl)methyl]-3-methyl-8-[4-(2-phenylethyl)piperazin-1-yl]purine-2,6-dione
CID 16810661
8-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]-3-methyl-7-[(4-methylphenyl)methyl]purine-2,6-dione
CID 16810651
methyl 2-[4-[7-[(4-fluorophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]piperazin-1-yl]acetate
CID 4974127
ethyl 2-(3-methyl-2,6-dioxo-8-piperazin-1-ylpurin-7-yl)acetate
CID 132585677
methyl 2-[4-[3-methyl-2,6-dioxo-7-(2-phenylethyl)purin-8-yl]piperazin-1-yl]acetate
CID 4975890
2-[4-[7-[(2,5-dimethylphenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]piperazin-1-yl]acetamide
CID 16810660
methyl 2-[4-[3-methyl-2,6-dioxo-7-(3-phenylpropyl)purin-8-yl]piperazin-1-yl]acetate
CID 44898725
8-(4-butanoylpiperazin-1-yl)-3-methyl-7-(naphthalen-1-ylmethyl)purine-2,6-dione
CID 66491584
methyl 2-[4-[7-[(3-chlorophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]piperazin-1-yl]acetate
CID 4974800

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[7-[(2-fluorophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]piperazin-1-yl]acetate?
The IUPAC name of ethyl 2-[4-[7-[(2-fluorophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]piperazin-1-yl]acetate (CID 16618715) is ethyl 2-[4-[7-[(2-fluorophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]piperazin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-[7-[(2-fluorophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]piperazin-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-[7-[(2-fluorophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]piperazin-1-yl]acetate is CCOC(=O)CN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccccc2F)CC1.
What is the InChIKey of ethyl 2-[4-[7-[(2-fluorophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]piperazin-1-yl]acetate?
The InChIKey is MYIQDAZEABOULH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN6O4/c1-3-32-16(29)13-26-8-10-27(11-9-26)20-23-18-17(19(30)24-21(31)25(18)2)28(20)12-14-6-4-5-7-15(14)22/h4-7H,3,8-13H2,1-2H3,(H,24,30,31).
What are the key properties of ethyl 2-[4-[7-[(2-fluorophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]piperazin-1-yl]acetate?
ethyl 2-[4-[7-[(2-fluorophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]piperazin-1-yl]acetate has a molecular weight of 444.47 g/mol, XLogP of 0.30, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[7-[(2-fluorophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]piperazin-1-yl]acetate is sourced from PubChem (CID 16618715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).