2-[4-[(8-cyclopentyl-6-oxo-1-propyl-7H-purin-2-yl)oxy]-3-fluorophenyl]acetic acid

C21H23FN4O4 — CID 52933437

IUPAC2-[4-[(8-cyclopentyl-6-oxo-1-propyl-7H-purin-2-yl)oxy]-3-fluorophenyl]acetic acid
SMILESCCCn1c(Oc2ccc(CC(=O)O)cc2F)nc2nc(C3CCCC3)[nH]c2c1=O
InChIInChI=1S/C21H23FN4O4/c1-2-9-26-20(29)17-19(24-18(23-17)13-5-3-4-6-13)25-21(26)30-15-8-7-12(10-14(15)22)11-16(27)28/h7-8,10,13H,2-6,9,11H2,1H3,(H,23,24)(H,27,28)
InChIKeyMUZQOKCFBBSZSS-UHFFFAOYSA-N
MW414.44 g/mol
LogP3.75
Rot. Bonds7

About 2-[4-[(8-cyclopentyl-6-oxo-1-propyl-7H-purin-2-yl)oxy]-3-fluorophenyl]acetic acid

2-[4-[(8-cyclopentyl-6-oxo-1-propyl-7H-purin-2-yl)oxy]-3-fluorophenyl]acetic acid (PubChem CID 52933437) has the molecular formula C21H23FN4O4 and a molecular weight of 414.44 g/mol. Its IUPAC name is 2-[4-[(8-cyclopentyl-6-oxo-1-propyl-7H-purin-2-yl)oxy]-3-fluorophenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[(8-cyclopentyl-6-oxo-1-propyl-7H-purin-2-yl)oxy]-3-fluorophenyl]acetic acid
PubChem CID52933437
Molecular FormulaC21H23FN4O4
Molecular Weight414.44 g/mol
Exact Mass414.17
IUPAC Name2-[4-[(8-cyclopentyl-6-oxo-1-propyl-7H-purin-2-yl)oxy]-3-fluorophenyl]acetic acid
SMILESCCCn1c(Oc2ccc(CC(=O)O)cc2F)nc2nc(C3CCCC3)[nH]c2c1=O
InChIInChI=1S/C21H23FN4O4/c1-2-9-26-20(29)17-19(24-18(23-17)13-5-3-4-6-13)25-21(26)30-15-8-7-12(10-14(15)22)11-16(27)28/h7-8,10,13H,2-6,9,11H2,1H3,(H,23,24)(H,27,28)
InChIKeyMUZQOKCFBBSZSS-UHFFFAOYSA-N
XLogP3.75
TPSA110.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.44
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(8-cyclopentyl-6-oxo-1-propyl-7H-purin-2-yl)oxy]-3-fluorophenyl]acetic acid?
The IUPAC name of 2-[4-[(8-cyclopentyl-6-oxo-1-propyl-7H-purin-2-yl)oxy]-3-fluorophenyl]acetic acid (CID 52933437) is 2-[4-[(8-cyclopentyl-6-oxo-1-propyl-7H-purin-2-yl)oxy]-3-fluorophenyl]acetic acid.
What is the SMILES notation for 2-[4-[(8-cyclopentyl-6-oxo-1-propyl-7H-purin-2-yl)oxy]-3-fluorophenyl]acetic acid?
The canonical SMILES for 2-[4-[(8-cyclopentyl-6-oxo-1-propyl-7H-purin-2-yl)oxy]-3-fluorophenyl]acetic acid is CCCn1c(Oc2ccc(CC(=O)O)cc2F)nc2nc(C3CCCC3)[nH]c2c1=O.
What is the InChIKey of 2-[4-[(8-cyclopentyl-6-oxo-1-propyl-7H-purin-2-yl)oxy]-3-fluorophenyl]acetic acid?
The InChIKey is MUZQOKCFBBSZSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23FN4O4/c1-2-9-26-20(29)17-19(24-18(23-17)13-5-3-4-6-13)25-21(26)30-15-8-7-12(10-14(15)22)11-16(27)28/h7-8,10,13H,2-6,9,11H2,1H3,(H,23,24)(H,27,28).
What are the key properties of 2-[4-[(8-cyclopentyl-6-oxo-1-propyl-7H-purin-2-yl)oxy]-3-fluorophenyl]acetic acid?
2-[4-[(8-cyclopentyl-6-oxo-1-propyl-7H-purin-2-yl)oxy]-3-fluorophenyl]acetic acid has a molecular weight of 414.44 g/mol, XLogP of 3.75, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(8-cyclopentyl-6-oxo-1-propyl-7H-purin-2-yl)oxy]-3-fluorophenyl]acetic acid is sourced from PubChem (CID 52933437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).