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

C19H17ClN6O2 — CID 142421586

IUPAC1-[[3-[3-(3-chlorophenyl)cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one
SMILESCn1cnc2ncn(Cc3nc(C4CC(c5cccc(Cl)c5)C4)no3)c(=O)c21
InChIInChI=1S/C19H17ClN6O2/c1-25-9-21-18-16(25)19(27)26(10-22-18)8-15-23-17(24-28-15)13-5-12(6-13)11-3-2-4-14(20)7-11/h2-4,7,9-10,12-13H,5-6,8H2,1H3
InChIKeyRUTDIBPJABTBIH-UHFFFAOYSA-N
MW396.84 g/mol
LogP2.88
Rot. Bonds4

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

1-[[3-[3-(3-chlorophenyl)cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one (PubChem CID 142421586) has the molecular formula C19H17ClN6O2 and a molecular weight of 396.84 g/mol. Its IUPAC name is 1-[[3-[3-(3-chlorophenyl)cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one.

Molecular Properties

Compound Name1-[[3-[3-(3-chlorophenyl)cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one
PubChem CID142421586
Molecular FormulaC19H17ClN6O2
Molecular Weight396.84 g/mol
Exact Mass396.11
IUPAC Name1-[[3-[3-(3-chlorophenyl)cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one
SMILESCn1cnc2ncn(Cc3nc(C4CC(c5cccc(Cl)c5)C4)no3)c(=O)c21
InChIInChI=1S/C19H17ClN6O2/c1-25-9-21-18-16(25)19(27)26(10-22-18)8-15-23-17(24-28-15)13-5-12(6-13)11-3-2-4-14(20)7-11/h2-4,7,9-10,12-13H,5-6,8H2,1H3
InChIKeyRUTDIBPJABTBIH-UHFFFAOYSA-N
XLogP2.88
TPSA91.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.84
LogP ≤ 52.88
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)cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one?
The IUPAC name of 1-[[3-[3-(3-chlorophenyl)cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one (CID 142421586) is 1-[[3-[3-(3-chlorophenyl)cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one.
What is the SMILES notation for 1-[[3-[3-(3-chlorophenyl)cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one?
The canonical SMILES for 1-[[3-[3-(3-chlorophenyl)cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one is Cn1cnc2ncn(Cc3nc(C4CC(c5cccc(Cl)c5)C4)no3)c(=O)c21.
What is the InChIKey of 1-[[3-[3-(3-chlorophenyl)cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one?
The InChIKey is RUTDIBPJABTBIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN6O2/c1-25-9-21-18-16(25)19(27)26(10-22-18)8-15-23-17(24-28-15)13-5-12(6-13)11-3-2-4-14(20)7-11/h2-4,7,9-10,12-13H,5-6,8H2,1H3.
What are the key properties of 1-[[3-[3-(3-chlorophenyl)cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one?
1-[[3-[3-(3-chlorophenyl)cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one has a molecular weight of 396.84 g/mol, XLogP of 2.88, 4 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)cyclobutyl]-1,2,4-oxadiazol-5-yl]methyl]-7-methylpurin-6-one is sourced from PubChem (CID 142421586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).