methyl 4-[[1-[(2-fluorophenyl)methyl]-2,6-dioxo-3-(4-propan-2-ylphenyl)purin-7-yl]methyl]benzoate

C30H27FN4O4 — CID 42863063

IUPACmethyl 4-[[1-[(2-fluorophenyl)methyl]-2,6-dioxo-3-(4-propan-2-ylphenyl)purin-7-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2cnc3c2c(=O)n(Cc2ccccc2F)c(=O)n3-c2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C30H27FN4O4/c1-19(2)21-12-14-24(15-13-21)35-27-26(28(36)34(30(35)38)17-23-6-4-5-7-25(23)31)33(18-32-27)16-20-8-10-22(11-9-20)29(37)39-3/h4-15,18-19H,16-17H2,1-3H3
InChIKeyINNFKUXZXBSYBB-UHFFFAOYSA-N
MW526.57 g/mol
LogP4.49
Rot. Bonds7

About methyl 4-[[1-[(2-fluorophenyl)methyl]-2,6-dioxo-3-(4-propan-2-ylphenyl)purin-7-yl]methyl]benzoate

methyl 4-[[1-[(2-fluorophenyl)methyl]-2,6-dioxo-3-(4-propan-2-ylphenyl)purin-7-yl]methyl]benzoate (PubChem CID 42863063) has the molecular formula C30H27FN4O4 and a molecular weight of 526.57 g/mol. Its IUPAC name is methyl 4-[[1-[(2-fluorophenyl)methyl]-2,6-dioxo-3-(4-propan-2-ylphenyl)purin-7-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[1-[(2-fluorophenyl)methyl]-2,6-dioxo-3-(4-propan-2-ylphenyl)purin-7-yl]methyl]benzoate
PubChem CID42863063
Molecular FormulaC30H27FN4O4
Molecular Weight526.57 g/mol
Exact Mass526.20
IUPAC Namemethyl 4-[[1-[(2-fluorophenyl)methyl]-2,6-dioxo-3-(4-propan-2-ylphenyl)purin-7-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2cnc3c2c(=O)n(Cc2ccccc2F)c(=O)n3-c2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C30H27FN4O4/c1-19(2)21-12-14-24(15-13-21)35-27-26(28(36)34(30(35)38)17-23-6-4-5-7-25(23)31)33(18-32-27)16-20-8-10-22(11-9-20)29(37)39-3/h4-15,18-19H,16-17H2,1-3H3
InChIKeyINNFKUXZXBSYBB-UHFFFAOYSA-N
XLogP4.49
TPSA88.12 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.57
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 4-[[1-[(2-fluorophenyl)methyl]-2,6-dioxo-3-(4-propan-2-ylphenyl)purin-7-yl]methyl]benzoate with MolForge

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Related Compounds

methyl 2-[[1-[(2-fluorophenyl)methyl]-2,6-dioxo-3-(4-propan-2-ylphenyl)purin-7-yl]methyl]-1,3-oxazole-4-carboxylate
CID 46062108
1-[(2-fluorophenyl)methyl]-7-(2-methylpropyl)-3-(4-propan-2-ylphenyl)purine-2,6-dione
CID 46062109
1-ethyl-7-[(2-fluorophenyl)methyl]-3-(4-propan-2-ylphenyl)purine-2,6-dione
CID 46047611
methyl 4-[[3-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]-2,6-dioxopurin-7-yl]methyl]benzoate
CID 46062054
7-[(2-fluorophenyl)methyl]-3-(4-propan-2-ylphenyl)-1-prop-2-enylpurine-2,6-dione
CID 46047594
1-[(2-fluorophenyl)methyl]-7-[(1S)-1-phenylethyl]-3-(4-propan-2-ylphenyl)purine-2,6-dione
CID 92990592
7-[(2-fluorophenyl)methyl]-1-(furan-2-ylmethyl)-3-(4-propan-2-ylphenyl)purine-2,6-dione
CID 46060706
ethyl 2-[1-[(2-fluorophenyl)methyl]-2,6-dioxo-3-(4-propan-2-ylphenyl)purin-7-yl]propanoate
CID 46061187
methyl 4-[[3-(4-fluorophenyl)-2,6-dioxo-1-prop-2-enylpurin-7-yl]methyl]benzoate
CID 46047182
7-[(4-tert-butylphenyl)methyl]-1-[(4-fluorophenyl)methyl]-3-(4-propan-2-ylphenyl)purine-2,6-dione
CID 46061176
7-[(3-chlorophenyl)methyl]-1-[(4-fluorophenyl)methyl]-3-(4-propan-2-ylphenyl)purine-2,6-dione
CID 46060732
methyl 4-[[3-(2,4-difluorophenyl)-1-(3-methylbutyl)-2,6-dioxopurin-7-yl]methyl]benzoate
CID 90488563

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[1-[(2-fluorophenyl)methyl]-2,6-dioxo-3-(4-propan-2-ylphenyl)purin-7-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[1-[(2-fluorophenyl)methyl]-2,6-dioxo-3-(4-propan-2-ylphenyl)purin-7-yl]methyl]benzoate (CID 42863063) is methyl 4-[[1-[(2-fluorophenyl)methyl]-2,6-dioxo-3-(4-propan-2-ylphenyl)purin-7-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[1-[(2-fluorophenyl)methyl]-2,6-dioxo-3-(4-propan-2-ylphenyl)purin-7-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[1-[(2-fluorophenyl)methyl]-2,6-dioxo-3-(4-propan-2-ylphenyl)purin-7-yl]methyl]benzoate is COC(=O)c1ccc(Cn2cnc3c2c(=O)n(Cc2ccccc2F)c(=O)n3-c2ccc(C(C)C)cc2)cc1.
What is the InChIKey of methyl 4-[[1-[(2-fluorophenyl)methyl]-2,6-dioxo-3-(4-propan-2-ylphenyl)purin-7-yl]methyl]benzoate?
The InChIKey is INNFKUXZXBSYBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27FN4O4/c1-19(2)21-12-14-24(15-13-21)35-27-26(28(36)34(30(35)38)17-23-6-4-5-7-25(23)31)33(18-32-27)16-20-8-10-22(11-9-20)29(37)39-3/h4-15,18-19H,16-17H2,1-3H3.
What are the key properties of methyl 4-[[1-[(2-fluorophenyl)methyl]-2,6-dioxo-3-(4-propan-2-ylphenyl)purin-7-yl]methyl]benzoate?
methyl 4-[[1-[(2-fluorophenyl)methyl]-2,6-dioxo-3-(4-propan-2-ylphenyl)purin-7-yl]methyl]benzoate has a molecular weight of 526.57 g/mol, XLogP of 4.49, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[1-[(2-fluorophenyl)methyl]-2,6-dioxo-3-(4-propan-2-ylphenyl)purin-7-yl]methyl]benzoate is sourced from PubChem (CID 42863063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).