methyl 4-[8-[(4-acetamidophenyl)methyl]-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-3-yl]butanoate

C26H26FN5O5 — CID 11755954

IUPACmethyl 4-[8-[(4-acetamidophenyl)methyl]-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-3-yl]butanoate
SMILESCOC(=O)CCCn1c(=O)n(Cc2ccccc2F)c(=O)c2[nH]c(Cc3ccc(NC(C)=O)cc3)nc21
InChIInChI=1S/C26H26FN5O5/c1-16(33)28-19-11-9-17(10-12-19)14-21-29-23-24(30-21)31(13-5-8-22(34)37-2)26(36)32(25(23)35)15-18-6-3-4-7-20(18)27/h3-4,6-7,9-12H,5,8,13-15H2,1-2H3,(H,28,33)(H,29,30)
InChIKeyJTFRZBYPGNLDEH-UHFFFAOYSA-N
MW507.52 g/mol
LogP2.58
Rot. Bonds9

About methyl 4-[8-[(4-acetamidophenyl)methyl]-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-3-yl]butanoate

methyl 4-[8-[(4-acetamidophenyl)methyl]-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-3-yl]butanoate (PubChem CID 11755954) has the molecular formula C26H26FN5O5 and a molecular weight of 507.52 g/mol. Its IUPAC name is methyl 4-[8-[(4-acetamidophenyl)methyl]-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-3-yl]butanoate.

Molecular Properties

Compound Namemethyl 4-[8-[(4-acetamidophenyl)methyl]-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-3-yl]butanoate
PubChem CID11755954
Molecular FormulaC26H26FN5O5
Molecular Weight507.52 g/mol
Exact Mass507.19
IUPAC Namemethyl 4-[8-[(4-acetamidophenyl)methyl]-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-3-yl]butanoate
SMILESCOC(=O)CCCn1c(=O)n(Cc2ccccc2F)c(=O)c2[nH]c(Cc3ccc(NC(C)=O)cc3)nc21
InChIInChI=1S/C26H26FN5O5/c1-16(33)28-19-11-9-17(10-12-19)14-21-29-23-24(30-21)31(13-5-8-22(34)37-2)26(36)32(25(23)35)15-18-6-3-4-7-20(18)27/h3-4,6-7,9-12H,5,8,13-15H2,1-2H3,(H,28,33)(H,29,30)
InChIKeyJTFRZBYPGNLDEH-UHFFFAOYSA-N
XLogP2.58
TPSA128.08 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.52
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 4-[8-[(4-acetamidophenyl)methyl]-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-3-yl]butanoate with MolForge

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Related Compounds

4-[8-[(4-acetamidophenyl)methyl]-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-3-yl]butanoic acid
CID 10074423
methyl 3-[[4-[[3-butyl-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]sulfamoyl]thiophene-2-carboxylate
CID 10077689
8-[(4-aminophenyl)methyl]-3-butyl-1-[(2-fluorophenyl)methyl]-7H-purine-2,6-dione;2,2,2-trifluoroacetic acid
CID 69115638
trans-methyl (1R,2S)-2-[[1-[(2-fluorophenyl)methyl]-8-[(4-formamidophenyl)methyl]-2,6-dioxo-7H-purin-3-yl]methyl]cyclopropane-1-carboxylate
CID 142841378
N-[4-[[3-butyl-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]-2-(trifluoromethyl)benzenesulfonamide
CID 11764587
N'-[5-[(1-benzyl-3-butyl-2,6-dioxo-7H-purin-8-yl)methyl]-2-pyridinyl]-N-[4-[[3-butyl-1-[(2,6-difluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]butanediamide
CID 87940039
N-[4-[[3-butyl-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]-2-methyl-5-nitrobenzenesulfinamide
CID 142934014
N-[6-[[1-[(2-fluorophenyl)methyl]-3-(oxan-2-ylmethyl)-2,6-dioxo-7H-purin-8-yl]methyl]-3-pyridinyl]acetamide
CID 10097705
3-[4-[[3-butyl-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]-2-chloro-6-methylbenzenesulfonamide
CID 69115258
5-chloro-N-[4-[[3-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]-1,3-dimethylpyrazole-4-sulfonamide
CID 10258200
8-[(4-aminophenyl)methyl]-3-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-7H-purine-2,6-dione;2,2,2-trifluoroacetic acid
CID 69115099
3-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-8-[[4-[hydroxy(oxomethyl)amino]phenyl]methyl]-7H-purine-2,6-dione;rhodium
CID 163437744

Frequently Asked Questions

What is the IUPAC name of methyl 4-[8-[(4-acetamidophenyl)methyl]-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-3-yl]butanoate?
The IUPAC name of methyl 4-[8-[(4-acetamidophenyl)methyl]-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-3-yl]butanoate (CID 11755954) is methyl 4-[8-[(4-acetamidophenyl)methyl]-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-3-yl]butanoate.
What is the SMILES notation for methyl 4-[8-[(4-acetamidophenyl)methyl]-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-3-yl]butanoate?
The canonical SMILES for methyl 4-[8-[(4-acetamidophenyl)methyl]-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-3-yl]butanoate is COC(=O)CCCn1c(=O)n(Cc2ccccc2F)c(=O)c2[nH]c(Cc3ccc(NC(C)=O)cc3)nc21.
What is the InChIKey of methyl 4-[8-[(4-acetamidophenyl)methyl]-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-3-yl]butanoate?
The InChIKey is JTFRZBYPGNLDEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26FN5O5/c1-16(33)28-19-11-9-17(10-12-19)14-21-29-23-24(30-21)31(13-5-8-22(34)37-2)26(36)32(25(23)35)15-18-6-3-4-7-20(18)27/h3-4,6-7,9-12H,5,8,13-15H2,1-2H3,(H,28,33)(H,29,30).
What are the key properties of methyl 4-[8-[(4-acetamidophenyl)methyl]-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-3-yl]butanoate?
methyl 4-[8-[(4-acetamidophenyl)methyl]-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-3-yl]butanoate has a molecular weight of 507.52 g/mol, XLogP of 2.58, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[8-[(4-acetamidophenyl)methyl]-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-3-yl]butanoate is sourced from PubChem (CID 11755954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).