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

C20H23FN6O4 — CID 4974127

IUPACmethyl 2-[4-[7-[(4-fluorophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]piperazin-1-yl]acetate
SMILESCOC(=O)CN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccc(F)cc2)CC1
InChIInChI=1S/C20H23FN6O4/c1-24-17-16(18(29)23-20(24)30)27(11-13-3-5-14(21)6-4-13)19(22-17)26-9-7-25(8-10-26)12-15(28)31-2/h3-6H,7-12H2,1-2H3,(H,23,29,30)
InChIKeyOSXMOCYXJJIOJR-UHFFFAOYSA-N
MW430.44 g/mol
LogP-0.09
Rot. Bonds5

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

methyl 2-[4-[7-[(4-fluorophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]piperazin-1-yl]acetate (PubChem CID 4974127) has the molecular formula C20H23FN6O4 and a molecular weight of 430.44 g/mol. Its IUPAC name is methyl 2-[4-[7-[(4-fluorophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]piperazin-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[7-[(4-fluorophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]piperazin-1-yl]acetate
PubChem CID4974127
Molecular FormulaC20H23FN6O4
Molecular Weight430.44 g/mol
Exact Mass430.18
IUPAC Namemethyl 2-[4-[7-[(4-fluorophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]piperazin-1-yl]acetate
SMILESCOC(=O)CN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccc(F)cc2)CC1
InChIInChI=1S/C20H23FN6O4/c1-24-17-16(18(29)23-20(24)30)27(11-13-3-5-14(21)6-4-13)19(22-17)26-9-7-25(8-10-26)12-15(28)31-2/h3-6H,7-12H2,1-2H3,(H,23,29,30)
InChIKeyOSXMOCYXJJIOJR-UHFFFAOYSA-N
XLogP-0.09
TPSA105.46 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.44
LogP ≤ 5-0.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

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Launch Full Analysis

Related Compounds

methyl 2-[4-[7-[(3-chlorophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]piperazin-1-yl]acetate
CID 4974800
methyl 2-[4-[3-methyl-2,6-dioxo-7-(2-phenylethyl)purin-8-yl]piperazin-1-yl]acetate
CID 4975890
8-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-3-methyl-7-propylpurine-2,6-dione
CID 6485071
7-[(4-fluorophenyl)methyl]-3-methyl-8-pyrrolidin-1-ylpurine-2,6-dione
CID 699814
methyl 2-[4-[3-methyl-2,6-dioxo-7-(3-phenylpropyl)purin-8-yl]piperazin-1-yl]acetate
CID 44898725
methyl 2-[4-[3-methyl-7-(2-methylpropyl)-2,6-dioxopurin-8-yl]piperazin-1-yl]acetate
CID 4893846
7-[(4-fluorophenyl)methyl]-3-methyl-8-[4-(2-methylpropyl)piperazin-1-yl]purine-2,6-dione
CID 4970062
methyl 2-[4-(3-methyl-2,6-dioxo-7-prop-2-enylpurin-8-yl)piperazin-1-yl]acetate
CID 16616111
7-[(4-fluorophenyl)methyl]-3-methyl-8-[4-(2-phenylethyl)piperazin-1-yl]purine-2,6-dione
CID 44898695
7-[(4-fluorophenyl)methyl]-3-methyl-8-(4-methylpiperazin-4-ium-1-yl)purine-2,6-dione
CID 7011422
methyl 2-(3-methyl-2,6-dioxo-8-piperidin-1-ylpurin-7-yl)acetate
CID 3505877
ethyl 2-[4-[7-[(2-fluorophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]piperazin-1-yl]acetate
CID 16618715

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[7-[(4-fluorophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]piperazin-1-yl]acetate?
The IUPAC name of methyl 2-[4-[7-[(4-fluorophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]piperazin-1-yl]acetate (CID 4974127) is methyl 2-[4-[7-[(4-fluorophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]piperazin-1-yl]acetate.
What is the SMILES notation for methyl 2-[4-[7-[(4-fluorophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]piperazin-1-yl]acetate?
The canonical SMILES for methyl 2-[4-[7-[(4-fluorophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]piperazin-1-yl]acetate is COC(=O)CN1CCN(c2nc3c(c(=O)[nH]c(=O)n3C)n2Cc2ccc(F)cc2)CC1.
What is the InChIKey of methyl 2-[4-[7-[(4-fluorophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]piperazin-1-yl]acetate?
The InChIKey is OSXMOCYXJJIOJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FN6O4/c1-24-17-16(18(29)23-20(24)30)27(11-13-3-5-14(21)6-4-13)19(22-17)26-9-7-25(8-10-26)12-15(28)31-2/h3-6H,7-12H2,1-2H3,(H,23,29,30).
What are the key properties of methyl 2-[4-[7-[(4-fluorophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]piperazin-1-yl]acetate?
methyl 2-[4-[7-[(4-fluorophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]piperazin-1-yl]acetate has a molecular weight of 430.44 g/mol, XLogP of -0.09, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[7-[(4-fluorophenyl)methyl]-3-methyl-2,6-dioxopurin-8-yl]piperazin-1-yl]acetate is sourced from PubChem (CID 4974127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).