8-cyclopentyl-2-(3,4-difluorophenoxy)-1-propyl-7H-purin-6-one

C19H20F2N4O2 — CID 52912216

IUPAC8-cyclopentyl-2-(3,4-difluorophenoxy)-1-propyl-7H-purin-6-one
SMILESCCCn1c(Oc2ccc(F)c(F)c2)nc2nc(C3CCCC3)[nH]c2c1=O
InChIInChI=1S/C19H20F2N4O2/c1-2-9-25-18(26)15-17(23-16(22-15)11-5-3-4-6-11)24-19(25)27-12-7-8-13(20)14(21)10-12/h7-8,10-11H,2-6,9H2,1H3,(H,22,23)
InChIKeyUUGKUAPXWUSTOD-UHFFFAOYSA-N
MW374.39 g/mol
LogP4.26
Rot. Bonds5

About 8-cyclopentyl-2-(3,4-difluorophenoxy)-1-propyl-7H-purin-6-one

8-cyclopentyl-2-(3,4-difluorophenoxy)-1-propyl-7H-purin-6-one (PubChem CID 52912216) has the molecular formula C19H20F2N4O2 and a molecular weight of 374.39 g/mol. Its IUPAC name is 8-cyclopentyl-2-(3,4-difluorophenoxy)-1-propyl-7H-purin-6-one.

Molecular Properties

Compound Name8-cyclopentyl-2-(3,4-difluorophenoxy)-1-propyl-7H-purin-6-one
PubChem CID52912216
Molecular FormulaC19H20F2N4O2
Molecular Weight374.39 g/mol
Exact Mass374.16
IUPAC Name8-cyclopentyl-2-(3,4-difluorophenoxy)-1-propyl-7H-purin-6-one
SMILESCCCn1c(Oc2ccc(F)c(F)c2)nc2nc(C3CCCC3)[nH]c2c1=O
InChIInChI=1S/C19H20F2N4O2/c1-2-9-25-18(26)15-17(23-16(22-15)11-5-3-4-6-11)24-19(25)27-12-7-8-13(20)14(21)10-12/h7-8,10-11H,2-6,9H2,1H3,(H,22,23)
InChIKeyUUGKUAPXWUSTOD-UHFFFAOYSA-N
XLogP4.26
TPSA72.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.39
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-cyclopentyl-2-(3,4-difluorophenoxy)-1-propyl-7H-purin-6-one?
The IUPAC name of 8-cyclopentyl-2-(3,4-difluorophenoxy)-1-propyl-7H-purin-6-one (CID 52912216) is 8-cyclopentyl-2-(3,4-difluorophenoxy)-1-propyl-7H-purin-6-one.
What is the SMILES notation for 8-cyclopentyl-2-(3,4-difluorophenoxy)-1-propyl-7H-purin-6-one?
The canonical SMILES for 8-cyclopentyl-2-(3,4-difluorophenoxy)-1-propyl-7H-purin-6-one is CCCn1c(Oc2ccc(F)c(F)c2)nc2nc(C3CCCC3)[nH]c2c1=O.
What is the InChIKey of 8-cyclopentyl-2-(3,4-difluorophenoxy)-1-propyl-7H-purin-6-one?
The InChIKey is UUGKUAPXWUSTOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F2N4O2/c1-2-9-25-18(26)15-17(23-16(22-15)11-5-3-4-6-11)24-19(25)27-12-7-8-13(20)14(21)10-12/h7-8,10-11H,2-6,9H2,1H3,(H,22,23).
What are the key properties of 8-cyclopentyl-2-(3,4-difluorophenoxy)-1-propyl-7H-purin-6-one?
8-cyclopentyl-2-(3,4-difluorophenoxy)-1-propyl-7H-purin-6-one has a molecular weight of 374.39 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-cyclopentyl-2-(3,4-difluorophenoxy)-1-propyl-7H-purin-6-one is sourced from PubChem (CID 52912216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).