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

C20H19ClN6O2 — CID 142421619

IUPAC1-[[3-[3-[(3-chlorophenyl)methyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one
SMILESCn1cnc2ncn(Cc3nc(C4CC(Cc5cccc(Cl)c5)C4)no3)c(=O)c21
InChIInChI=1S/C20H19ClN6O2/c1-26-10-22-19-17(26)20(28)27(11-23-19)9-16-24-18(25-29-16)14-6-13(7-14)5-12-3-2-4-15(21)8-12/h2-4,8,10-11,13-14H,5-7,9H2,1H3
InChIKeyUIRWKLHAJGYDII-UHFFFAOYSA-N
MW410.87 g/mol
LogP2.95
Rot. Bonds5

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

1-[[3-[3-[(3-chlorophenyl)methyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one (PubChem CID 142421619) has the molecular formula C20H19ClN6O2 and a molecular weight of 410.87 g/mol. Its IUPAC name is 1-[[3-[3-[(3-chlorophenyl)methyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one.

Molecular Properties

Compound Name1-[[3-[3-[(3-chlorophenyl)methyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one
PubChem CID142421619
Molecular FormulaC20H19ClN6O2
Molecular Weight410.87 g/mol
Exact Mass410.13
IUPAC Name1-[[3-[3-[(3-chlorophenyl)methyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one
SMILESCn1cnc2ncn(Cc3nc(C4CC(Cc5cccc(Cl)c5)C4)no3)c(=O)c21
InChIInChI=1S/C20H19ClN6O2/c1-26-10-22-19-17(26)20(28)27(11-23-19)9-16-24-18(25-29-16)14-6-13(7-14)5-12-3-2-4-15(21)8-12/h2-4,8,10-11,13-14H,5-7,9H2,1H3
InChIKeyUIRWKLHAJGYDII-UHFFFAOYSA-N
XLogP2.95
TPSA91.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.87
LogP ≤ 52.95
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)methyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one?
The IUPAC name of 1-[[3-[3-[(3-chlorophenyl)methyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one (CID 142421619) is 1-[[3-[3-[(3-chlorophenyl)methyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one.
What is the SMILES notation for 1-[[3-[3-[(3-chlorophenyl)methyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one?
The canonical SMILES for 1-[[3-[3-[(3-chlorophenyl)methyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one is Cn1cnc2ncn(Cc3nc(C4CC(Cc5cccc(Cl)c5)C4)no3)c(=O)c21.
What is the InChIKey of 1-[[3-[3-[(3-chlorophenyl)methyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one?
The InChIKey is UIRWKLHAJGYDII-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN6O2/c1-26-10-22-19-17(26)20(28)27(11-23-19)9-16-24-18(25-29-16)14-6-13(7-14)5-12-3-2-4-15(21)8-12/h2-4,8,10-11,13-14H,5-7,9H2,1H3.
What are the key properties of 1-[[3-[3-[(3-chlorophenyl)methyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one?
1-[[3-[3-[(3-chlorophenyl)methyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one has a molecular weight of 410.87 g/mol, XLogP of 2.95, 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)methyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one is sourced from PubChem (CID 142421619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).