2-[[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1,2-oxazol-3-yl]oxy]-N-(4-fluorophenyl)acetamide

C22H23FN6O5 — CID 135465776

IUPAC2-[[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1,2-oxazol-3-yl]oxy]-N-(4-fluorophenyl)acetamide
SMILESCCCn1c(=O)c2[nH]c(-c3cc(OCC(=O)Nc4ccc(F)cc4)no3)nc2n(CCC)c1=O
InChIInChI=1S/C22H23FN6O5/c1-3-9-28-20-18(21(31)29(10-4-2)22(28)32)25-19(26-20)15-11-17(27-34-15)33-12-16(30)24-14-7-5-13(23)6-8-14/h5-8,11H,3-4,9-10,12H2,1-2H3,(H,24,30)(H,25,26)
InChIKeySEXQZYNPMPTFLK-UHFFFAOYSA-N
MW470.46 g/mol
LogP2.52
Rot. Bonds9

About 2-[[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1,2-oxazol-3-yl]oxy]-N-(4-fluorophenyl)acetamide

2-[[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1,2-oxazol-3-yl]oxy]-N-(4-fluorophenyl)acetamide (PubChem CID 135465776) has the molecular formula C22H23FN6O5 and a molecular weight of 470.46 g/mol. Its IUPAC name is 2-[[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1,2-oxazol-3-yl]oxy]-N-(4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1,2-oxazol-3-yl]oxy]-N-(4-fluorophenyl)acetamide
PubChem CID135465776
Molecular FormulaC22H23FN6O5
Molecular Weight470.46 g/mol
Exact Mass470.17
IUPAC Name2-[[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1,2-oxazol-3-yl]oxy]-N-(4-fluorophenyl)acetamide
SMILESCCCn1c(=O)c2[nH]c(-c3cc(OCC(=O)Nc4ccc(F)cc4)no3)nc2n(CCC)c1=O
InChIInChI=1S/C22H23FN6O5/c1-3-9-28-20-18(21(31)29(10-4-2)22(28)32)25-19(26-20)15-11-17(27-34-15)33-12-16(30)24-14-7-5-13(23)6-8-14/h5-8,11H,3-4,9-10,12H2,1-2H3,(H,24,30)(H,25,26)
InChIKeySEXQZYNPMPTFLK-UHFFFAOYSA-N
XLogP2.52
TPSA137.04 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.46
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1,2-oxazol-3-yl]oxy]-N-(4-fluorophenyl)acetamide?
The IUPAC name of 2-[[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1,2-oxazol-3-yl]oxy]-N-(4-fluorophenyl)acetamide (CID 135465776) is 2-[[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1,2-oxazol-3-yl]oxy]-N-(4-fluorophenyl)acetamide.
What is the SMILES notation for 2-[[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1,2-oxazol-3-yl]oxy]-N-(4-fluorophenyl)acetamide?
The canonical SMILES for 2-[[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1,2-oxazol-3-yl]oxy]-N-(4-fluorophenyl)acetamide is CCCn1c(=O)c2[nH]c(-c3cc(OCC(=O)Nc4ccc(F)cc4)no3)nc2n(CCC)c1=O.
What is the InChIKey of 2-[[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1,2-oxazol-3-yl]oxy]-N-(4-fluorophenyl)acetamide?
The InChIKey is SEXQZYNPMPTFLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN6O5/c1-3-9-28-20-18(21(31)29(10-4-2)22(28)32)25-19(26-20)15-11-17(27-34-15)33-12-16(30)24-14-7-5-13(23)6-8-14/h5-8,11H,3-4,9-10,12H2,1-2H3,(H,24,30)(H,25,26).
What are the key properties of 2-[[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1,2-oxazol-3-yl]oxy]-N-(4-fluorophenyl)acetamide?
2-[[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1,2-oxazol-3-yl]oxy]-N-(4-fluorophenyl)acetamide has a molecular weight of 470.46 g/mol, XLogP of 2.52, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-1,2-oxazol-3-yl]oxy]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 135465776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).