8-cyclopentyl-1-propyl-2-[3-(trifluoromethoxy)phenoxy]-7H-purin-6-one

C20H21F3N4O3 — CID 52933687

IUPAC8-cyclopentyl-1-propyl-2-[3-(trifluoromethoxy)phenoxy]-7H-purin-6-one
SMILESCCCn1c(Oc2cccc(OC(F)(F)F)c2)nc2nc(C3CCCC3)[nH]c2c1=O
InChIInChI=1S/C20H21F3N4O3/c1-2-10-27-18(28)15-17(25-16(24-15)12-6-3-4-7-12)26-19(27)29-13-8-5-9-14(11-13)30-20(21,22)23/h5,8-9,11-12H,2-4,6-7,10H2,1H3,(H,24,25)
InChIKeyITPNOZAAPSQGKA-UHFFFAOYSA-N
MW422.41 g/mol
LogP4.88
Rot. Bonds6

About 8-cyclopentyl-1-propyl-2-[3-(trifluoromethoxy)phenoxy]-7H-purin-6-one

8-cyclopentyl-1-propyl-2-[3-(trifluoromethoxy)phenoxy]-7H-purin-6-one (PubChem CID 52933687) has the molecular formula C20H21F3N4O3 and a molecular weight of 422.41 g/mol. Its IUPAC name is 8-cyclopentyl-1-propyl-2-[3-(trifluoromethoxy)phenoxy]-7H-purin-6-one.

Molecular Properties

Compound Name8-cyclopentyl-1-propyl-2-[3-(trifluoromethoxy)phenoxy]-7H-purin-6-one
PubChem CID52933687
Molecular FormulaC20H21F3N4O3
Molecular Weight422.41 g/mol
Exact Mass422.16
IUPAC Name8-cyclopentyl-1-propyl-2-[3-(trifluoromethoxy)phenoxy]-7H-purin-6-one
SMILESCCCn1c(Oc2cccc(OC(F)(F)F)c2)nc2nc(C3CCCC3)[nH]c2c1=O
InChIInChI=1S/C20H21F3N4O3/c1-2-10-27-18(28)15-17(25-16(24-15)12-6-3-4-7-12)26-19(27)29-13-8-5-9-14(11-13)30-20(21,22)23/h5,8-9,11-12H,2-4,6-7,10H2,1H3,(H,24,25)
InChIKeyITPNOZAAPSQGKA-UHFFFAOYSA-N
XLogP4.88
TPSA82.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.41
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-cyclopentyl-1-propyl-2-[3-(trifluoromethoxy)phenoxy]-7H-purin-6-one?
The IUPAC name of 8-cyclopentyl-1-propyl-2-[3-(trifluoromethoxy)phenoxy]-7H-purin-6-one (CID 52933687) is 8-cyclopentyl-1-propyl-2-[3-(trifluoromethoxy)phenoxy]-7H-purin-6-one.
What is the SMILES notation for 8-cyclopentyl-1-propyl-2-[3-(trifluoromethoxy)phenoxy]-7H-purin-6-one?
The canonical SMILES for 8-cyclopentyl-1-propyl-2-[3-(trifluoromethoxy)phenoxy]-7H-purin-6-one is CCCn1c(Oc2cccc(OC(F)(F)F)c2)nc2nc(C3CCCC3)[nH]c2c1=O.
What is the InChIKey of 8-cyclopentyl-1-propyl-2-[3-(trifluoromethoxy)phenoxy]-7H-purin-6-one?
The InChIKey is ITPNOZAAPSQGKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N4O3/c1-2-10-27-18(28)15-17(25-16(24-15)12-6-3-4-7-12)26-19(27)29-13-8-5-9-14(11-13)30-20(21,22)23/h5,8-9,11-12H,2-4,6-7,10H2,1H3,(H,24,25).
What are the key properties of 8-cyclopentyl-1-propyl-2-[3-(trifluoromethoxy)phenoxy]-7H-purin-6-one?
8-cyclopentyl-1-propyl-2-[3-(trifluoromethoxy)phenoxy]-7H-purin-6-one has a molecular weight of 422.41 g/mol, XLogP of 4.88, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-cyclopentyl-1-propyl-2-[3-(trifluoromethoxy)phenoxy]-7H-purin-6-one is sourced from PubChem (CID 52933687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).