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

C25H24FN5O5 — CID 10074423

IUPAC4-[8-[(4-acetamidophenyl)methyl]-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-3-yl]butanoic acid
SMILESCC(=O)Nc1ccc(Cc2nc3c([nH]2)c(=O)n(Cc2ccccc2F)c(=O)n3CCCC(=O)O)cc1
InChIInChI=1S/C25H24FN5O5/c1-15(32)27-18-10-8-16(9-11-18)13-20-28-22-23(29-20)30(12-4-7-21(33)34)25(36)31(24(22)35)14-17-5-2-3-6-19(17)26/h2-3,5-6,8-11H,4,7,12-14H2,1H3,(H,27,32)(H,28,29)(H,33,34)
InChIKeyMBYGQPWUAXVBLL-UHFFFAOYSA-N
MW493.50 g/mol
LogP2.49
Rot. Bonds9

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

4-[8-[(4-acetamidophenyl)methyl]-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-3-yl]butanoic acid (PubChem CID 10074423) has the molecular formula C25H24FN5O5 and a molecular weight of 493.50 g/mol. Its IUPAC name is 4-[8-[(4-acetamidophenyl)methyl]-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-3-yl]butanoic acid.

Molecular Properties

Compound Name4-[8-[(4-acetamidophenyl)methyl]-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-3-yl]butanoic acid
PubChem CID10074423
Molecular FormulaC25H24FN5O5
Molecular Weight493.50 g/mol
Exact Mass493.18
IUPAC Name4-[8-[(4-acetamidophenyl)methyl]-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-3-yl]butanoic acid
SMILESCC(=O)Nc1ccc(Cc2nc3c([nH]2)c(=O)n(Cc2ccccc2F)c(=O)n3CCCC(=O)O)cc1
InChIInChI=1S/C25H24FN5O5/c1-15(32)27-18-10-8-16(9-11-18)13-20-28-22-23(29-20)30(12-4-7-21(33)34)25(36)31(24(22)35)14-17-5-2-3-6-19(17)26/h2-3,5-6,8-11H,4,7,12-14H2,1H3,(H,27,32)(H,28,29)(H,33,34)
InChIKeyMBYGQPWUAXVBLL-UHFFFAOYSA-N
XLogP2.49
TPSA139.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.50
LogP ≤ 52.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 4-[8-[(4-acetamidophenyl)methyl]-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-3-yl]butanoate
CID 11755954
8-[(4-aminophenyl)methyl]-3-butyl-1-[(2-fluorophenyl)methyl]-7H-purine-2,6-dione;2,2,2-trifluoroacetic acid
CID 69115638
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
methyl 3-[[4-[[3-butyl-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]sulfamoyl]thiophene-2-carboxylate
CID 10077689
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-methyl-5-nitrobenzenesulfinamide
CID 142934014
8-[(4-aminophenyl)methyl]-3-(cyclopropylmethyl)-1-[(2-fluorophenyl)methyl]-7H-purine-2,6-dione;2,2,2-trifluoroacetic acid
CID 69115099
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
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 4-[8-[(4-acetamidophenyl)methyl]-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-3-yl]butanoic acid?
The IUPAC name of 4-[8-[(4-acetamidophenyl)methyl]-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-3-yl]butanoic acid (CID 10074423) is 4-[8-[(4-acetamidophenyl)methyl]-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-3-yl]butanoic acid.
What is the SMILES notation for 4-[8-[(4-acetamidophenyl)methyl]-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-3-yl]butanoic acid?
The canonical SMILES for 4-[8-[(4-acetamidophenyl)methyl]-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-3-yl]butanoic acid is CC(=O)Nc1ccc(Cc2nc3c([nH]2)c(=O)n(Cc2ccccc2F)c(=O)n3CCCC(=O)O)cc1.
What is the InChIKey of 4-[8-[(4-acetamidophenyl)methyl]-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-3-yl]butanoic acid?
The InChIKey is MBYGQPWUAXVBLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN5O5/c1-15(32)27-18-10-8-16(9-11-18)13-20-28-22-23(29-20)30(12-4-7-21(33)34)25(36)31(24(22)35)14-17-5-2-3-6-19(17)26/h2-3,5-6,8-11H,4,7,12-14H2,1H3,(H,27,32)(H,28,29)(H,33,34).
What are the key properties of 4-[8-[(4-acetamidophenyl)methyl]-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-3-yl]butanoic acid?
4-[8-[(4-acetamidophenyl)methyl]-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-3-yl]butanoic acid has a molecular weight of 493.50 g/mol, XLogP of 2.49, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-[(4-acetamidophenyl)methyl]-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-3-yl]butanoic acid is sourced from PubChem (CID 10074423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).