1-[[3-[3-[(3-chlorophenyl)-difluoromethyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one

C20H17ClF2N6O2 — CID 142422340

IUPAC1-[[3-[3-[(3-chlorophenyl)-difluoromethyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one
SMILESCn1cnc2ncn(Cc3nc(C4CC(C(F)(F)c5cccc(Cl)c5)C4)no3)c(=O)c21
InChIInChI=1S/C20H17ClF2N6O2/c1-28-9-24-18-16(28)19(30)29(10-25-18)8-15-26-17(27-31-15)11-5-13(6-11)20(22,23)12-3-2-4-14(21)7-12/h2-4,7,9-11,13H,5-6,8H2,1H3
InChIKeyATLHEWQHWGSHBX-UHFFFAOYSA-N
MW446.85 g/mol
LogP3.50
Rot. Bonds5

About 1-[[3-[3-[(3-chlorophenyl)-difluoromethyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one

1-[[3-[3-[(3-chlorophenyl)-difluoromethyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one (PubChem CID 142422340) has the molecular formula C20H17ClF2N6O2 and a molecular weight of 446.85 g/mol. Its IUPAC name is 1-[[3-[3-[(3-chlorophenyl)-difluoromethyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one.

Molecular Properties

Compound Name1-[[3-[3-[(3-chlorophenyl)-difluoromethyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one
PubChem CID142422340
Molecular FormulaC20H17ClF2N6O2
Molecular Weight446.85 g/mol
Exact Mass446.11
IUPAC Name1-[[3-[3-[(3-chlorophenyl)-difluoromethyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one
SMILESCn1cnc2ncn(Cc3nc(C4CC(C(F)(F)c5cccc(Cl)c5)C4)no3)c(=O)c21
InChIInChI=1S/C20H17ClF2N6O2/c1-28-9-24-18-16(28)19(30)29(10-25-18)8-15-26-17(27-31-15)11-5-13(6-11)20(22,23)12-3-2-4-14(21)7-12/h2-4,7,9-11,13H,5-6,8H2,1H3
InChIKeyATLHEWQHWGSHBX-UHFFFAOYSA-N
XLogP3.50
TPSA91.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.85
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[[3-[3-[(3-chlorophenyl)-difluoromethyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one?
The IUPAC name of 1-[[3-[3-[(3-chlorophenyl)-difluoromethyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one (CID 142422340) is 1-[[3-[3-[(3-chlorophenyl)-difluoromethyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one.
What is the SMILES notation for 1-[[3-[3-[(3-chlorophenyl)-difluoromethyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one?
The canonical SMILES for 1-[[3-[3-[(3-chlorophenyl)-difluoromethyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one is Cn1cnc2ncn(Cc3nc(C4CC(C(F)(F)c5cccc(Cl)c5)C4)no3)c(=O)c21.
What is the InChIKey of 1-[[3-[3-[(3-chlorophenyl)-difluoromethyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one?
The InChIKey is ATLHEWQHWGSHBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF2N6O2/c1-28-9-24-18-16(28)19(30)29(10-25-18)8-15-26-17(27-31-15)11-5-13(6-11)20(22,23)12-3-2-4-14(21)7-12/h2-4,7,9-11,13H,5-6,8H2,1H3.
What are the key properties of 1-[[3-[3-[(3-chlorophenyl)-difluoromethyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one?
1-[[3-[3-[(3-chlorophenyl)-difluoromethyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one has a molecular weight of 446.85 g/mol, XLogP of 3.50, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[3-[(3-chlorophenyl)-difluoromethyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one is sourced from PubChem (CID 142422340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).