8-cyclopentyl-3-propyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-7H-purin-6-one

C19H20F3N5O2 — CID 123551803

IUPAC8-cyclopentyl-3-propyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-7H-purin-6-one
SMILESCCCn1c(Oc2ccc(C(F)(F)F)cn2)nc(=O)c2[nH]c(C3CCCC3)nc21
InChIInChI=1S/C19H20F3N5O2/c1-2-9-27-16-14(24-15(25-16)11-5-3-4-6-11)17(28)26-18(27)29-13-8-7-12(10-23-13)19(20,21)22/h7-8,10-11H,2-6,9H2,1H3,(H,24,25)
InChIKeySKLQHCSQAIWNEX-UHFFFAOYSA-N
MW407.40 g/mol
LogP4.39
Rot. Bonds5

About 8-cyclopentyl-3-propyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-7H-purin-6-one

8-cyclopentyl-3-propyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-7H-purin-6-one (PubChem CID 123551803) has the molecular formula C19H20F3N5O2 and a molecular weight of 407.40 g/mol. Its IUPAC name is 8-cyclopentyl-3-propyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-7H-purin-6-one.

Molecular Properties

Compound Name8-cyclopentyl-3-propyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-7H-purin-6-one
PubChem CID123551803
Molecular FormulaC19H20F3N5O2
Molecular Weight407.40 g/mol
Exact Mass407.16
IUPAC Name8-cyclopentyl-3-propyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-7H-purin-6-one
SMILESCCCn1c(Oc2ccc(C(F)(F)F)cn2)nc(=O)c2[nH]c(C3CCCC3)nc21
InChIInChI=1S/C19H20F3N5O2/c1-2-9-27-16-14(24-15(25-16)11-5-3-4-6-11)17(28)26-18(27)29-13-8-7-12(10-23-13)19(20,21)22/h7-8,10-11H,2-6,9H2,1H3,(H,24,25)
InChIKeySKLQHCSQAIWNEX-UHFFFAOYSA-N
XLogP4.39
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.40
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-cyclopentyl-3-propyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-7H-purin-6-one?
The IUPAC name of 8-cyclopentyl-3-propyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-7H-purin-6-one (CID 123551803) is 8-cyclopentyl-3-propyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-7H-purin-6-one.
What is the SMILES notation for 8-cyclopentyl-3-propyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-7H-purin-6-one?
The canonical SMILES for 8-cyclopentyl-3-propyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-7H-purin-6-one is CCCn1c(Oc2ccc(C(F)(F)F)cn2)nc(=O)c2[nH]c(C3CCCC3)nc21.
What is the InChIKey of 8-cyclopentyl-3-propyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-7H-purin-6-one?
The InChIKey is SKLQHCSQAIWNEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20F3N5O2/c1-2-9-27-16-14(24-15(25-16)11-5-3-4-6-11)17(28)26-18(27)29-13-8-7-12(10-23-13)19(20,21)22/h7-8,10-11H,2-6,9H2,1H3,(H,24,25).
What are the key properties of 8-cyclopentyl-3-propyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-7H-purin-6-one?
8-cyclopentyl-3-propyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-7H-purin-6-one has a molecular weight of 407.40 g/mol, XLogP of 4.39, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-cyclopentyl-3-propyl-2-[[5-(trifluoromethyl)-2-pyridinyl]oxy]-7H-purin-6-one is sourced from PubChem (CID 123551803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).