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

C27H24FN5O5 — CID 46062108

IUPACmethyl 2-[[1-[(2-fluorophenyl)methyl]-2,6-dioxo-3-(4-propan-2-ylphenyl)purin-7-yl]methyl]-1,3-oxazole-4-carboxylate
SMILESCOC(=O)c1coc(Cn2cnc3c2c(=O)n(Cc2ccccc2F)c(=O)n3-c2ccc(C(C)C)cc2)n1
InChIInChI=1S/C27H24FN5O5/c1-16(2)17-8-10-19(11-9-17)33-24-23(25(34)32(27(33)36)12-18-6-4-5-7-20(18)28)31(15-29-24)13-22-30-21(14-38-22)26(35)37-3/h4-11,14-16H,12-13H2,1-3H3
InChIKeyGFZKUZIUVYFMOS-UHFFFAOYSA-N
MW517.52 g/mol
LogP3.48
Rot. Bonds7

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

methyl 2-[[1-[(2-fluorophenyl)methyl]-2,6-dioxo-3-(4-propan-2-ylphenyl)purin-7-yl]methyl]-1,3-oxazole-4-carboxylate (PubChem CID 46062108) has the molecular formula C27H24FN5O5 and a molecular weight of 517.52 g/mol. Its IUPAC name is methyl 2-[[1-[(2-fluorophenyl)methyl]-2,6-dioxo-3-(4-propan-2-ylphenyl)purin-7-yl]methyl]-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[1-[(2-fluorophenyl)methyl]-2,6-dioxo-3-(4-propan-2-ylphenyl)purin-7-yl]methyl]-1,3-oxazole-4-carboxylate
PubChem CID46062108
Molecular FormulaC27H24FN5O5
Molecular Weight517.52 g/mol
Exact Mass517.18
IUPAC Namemethyl 2-[[1-[(2-fluorophenyl)methyl]-2,6-dioxo-3-(4-propan-2-ylphenyl)purin-7-yl]methyl]-1,3-oxazole-4-carboxylate
SMILESCOC(=O)c1coc(Cn2cnc3c2c(=O)n(Cc2ccccc2F)c(=O)n3-c2ccc(C(C)C)cc2)n1
InChIInChI=1S/C27H24FN5O5/c1-16(2)17-8-10-19(11-9-17)33-24-23(25(34)32(27(33)36)12-18-6-4-5-7-20(18)28)31(15-29-24)13-22-30-21(14-38-22)26(35)37-3/h4-11,14-16H,12-13H2,1-3H3
InChIKeyGFZKUZIUVYFMOS-UHFFFAOYSA-N
XLogP3.48
TPSA114.15 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.52
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-[(2-fluorophenyl)methyl]-2,6-dioxo-3-(4-propan-2-ylphenyl)purin-7-yl]methyl]-1,3-oxazole-4-carboxylate?
The IUPAC name of 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) is methyl 2-[[1-[(2-fluorophenyl)methyl]-2,6-dioxo-3-(4-propan-2-ylphenyl)purin-7-yl]methyl]-1,3-oxazole-4-carboxylate.
What is the SMILES notation for methyl 2-[[1-[(2-fluorophenyl)methyl]-2,6-dioxo-3-(4-propan-2-ylphenyl)purin-7-yl]methyl]-1,3-oxazole-4-carboxylate?
The canonical SMILES for methyl 2-[[1-[(2-fluorophenyl)methyl]-2,6-dioxo-3-(4-propan-2-ylphenyl)purin-7-yl]methyl]-1,3-oxazole-4-carboxylate is COC(=O)c1coc(Cn2cnc3c2c(=O)n(Cc2ccccc2F)c(=O)n3-c2ccc(C(C)C)cc2)n1.
What is the InChIKey of methyl 2-[[1-[(2-fluorophenyl)methyl]-2,6-dioxo-3-(4-propan-2-ylphenyl)purin-7-yl]methyl]-1,3-oxazole-4-carboxylate?
The InChIKey is GFZKUZIUVYFMOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN5O5/c1-16(2)17-8-10-19(11-9-17)33-24-23(25(34)32(27(33)36)12-18-6-4-5-7-20(18)28)31(15-29-24)13-22-30-21(14-38-22)26(35)37-3/h4-11,14-16H,12-13H2,1-3H3.
What are the key properties of methyl 2-[[1-[(2-fluorophenyl)methyl]-2,6-dioxo-3-(4-propan-2-ylphenyl)purin-7-yl]methyl]-1,3-oxazole-4-carboxylate?
methyl 2-[[1-[(2-fluorophenyl)methyl]-2,6-dioxo-3-(4-propan-2-ylphenyl)purin-7-yl]methyl]-1,3-oxazole-4-carboxylate has a molecular weight of 517.52 g/mol, XLogP of 3.48, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[1-[(2-fluorophenyl)methyl]-2,6-dioxo-3-(4-propan-2-ylphenyl)purin-7-yl]methyl]-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 46062108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).