3-[5-(4-chlorophenyl)furan-2-yl]-4-(4-piperazin-1-ylphenyl)-5-pyrimidin-4-yl-5H-1,2,4-oxadiazole

C26H23ClN6O2 — CID 70681758

IUPAC3-[5-(4-chlorophenyl)furan-2-yl]-4-(4-piperazin-1-ylphenyl)-5-pyrimidin-4-yl-5H-1,2,4-oxadiazole
SMILESClc1ccc(-c2ccc(C3=NOC(c4ccncn4)N3c3ccc(N4CCNCC4)cc3)o2)cc1
InChIInChI=1S/C26H23ClN6O2/c27-19-3-1-18(2-4-19)23-9-10-24(34-23)25-31-35-26(22-11-12-29-17-30-22)33(25)21-7-5-20(6-8-21)32-15-13-28-14-16-32/h1-12,17,26,28H,13-16H2
InChIKeyDZJUCPPEXXLYJS-UHFFFAOYSA-N
MW486.96 g/mol
LogP4.70
Rot. Bonds5

About 3-[5-(4-chlorophenyl)furan-2-yl]-4-(4-piperazin-1-ylphenyl)-5-pyrimidin-4-yl-5H-1,2,4-oxadiazole

3-[5-(4-chlorophenyl)furan-2-yl]-4-(4-piperazin-1-ylphenyl)-5-pyrimidin-4-yl-5H-1,2,4-oxadiazole (PubChem CID 70681758) has the molecular formula C26H23ClN6O2 and a molecular weight of 486.96 g/mol. Its IUPAC name is 3-[5-(4-chlorophenyl)furan-2-yl]-4-(4-piperazin-1-ylphenyl)-5-pyrimidin-4-yl-5H-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-[5-(4-chlorophenyl)furan-2-yl]-4-(4-piperazin-1-ylphenyl)-5-pyrimidin-4-yl-5H-1,2,4-oxadiazole
PubChem CID70681758
Molecular FormulaC26H23ClN6O2
Molecular Weight486.96 g/mol
Exact Mass486.16
IUPAC Name3-[5-(4-chlorophenyl)furan-2-yl]-4-(4-piperazin-1-ylphenyl)-5-pyrimidin-4-yl-5H-1,2,4-oxadiazole
SMILESClc1ccc(-c2ccc(C3=NOC(c4ccncn4)N3c3ccc(N4CCNCC4)cc3)o2)cc1
InChIInChI=1S/C26H23ClN6O2/c27-19-3-1-18(2-4-19)23-9-10-24(34-23)25-31-35-26(22-11-12-29-17-30-22)33(25)21-7-5-20(6-8-21)32-15-13-28-14-16-32/h1-12,17,26,28H,13-16H2
InChIKeyDZJUCPPEXXLYJS-UHFFFAOYSA-N
XLogP4.70
TPSA79.02 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.96
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(4-chlorophenyl)furan-2-yl]-4-(4-piperazin-1-ylphenyl)-5-pyrimidin-4-yl-5H-1,2,4-oxadiazole?
The IUPAC name of 3-[5-(4-chlorophenyl)furan-2-yl]-4-(4-piperazin-1-ylphenyl)-5-pyrimidin-4-yl-5H-1,2,4-oxadiazole (CID 70681758) is 3-[5-(4-chlorophenyl)furan-2-yl]-4-(4-piperazin-1-ylphenyl)-5-pyrimidin-4-yl-5H-1,2,4-oxadiazole.
What is the SMILES notation for 3-[5-(4-chlorophenyl)furan-2-yl]-4-(4-piperazin-1-ylphenyl)-5-pyrimidin-4-yl-5H-1,2,4-oxadiazole?
The canonical SMILES for 3-[5-(4-chlorophenyl)furan-2-yl]-4-(4-piperazin-1-ylphenyl)-5-pyrimidin-4-yl-5H-1,2,4-oxadiazole is Clc1ccc(-c2ccc(C3=NOC(c4ccncn4)N3c3ccc(N4CCNCC4)cc3)o2)cc1.
What is the InChIKey of 3-[5-(4-chlorophenyl)furan-2-yl]-4-(4-piperazin-1-ylphenyl)-5-pyrimidin-4-yl-5H-1,2,4-oxadiazole?
The InChIKey is DZJUCPPEXXLYJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23ClN6O2/c27-19-3-1-18(2-4-19)23-9-10-24(34-23)25-31-35-26(22-11-12-29-17-30-22)33(25)21-7-5-20(6-8-21)32-15-13-28-14-16-32/h1-12,17,26,28H,13-16H2.
What are the key properties of 3-[5-(4-chlorophenyl)furan-2-yl]-4-(4-piperazin-1-ylphenyl)-5-pyrimidin-4-yl-5H-1,2,4-oxadiazole?
3-[5-(4-chlorophenyl)furan-2-yl]-4-(4-piperazin-1-ylphenyl)-5-pyrimidin-4-yl-5H-1,2,4-oxadiazole has a molecular weight of 486.96 g/mol, XLogP of 4.70, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(4-chlorophenyl)furan-2-yl]-4-(4-piperazin-1-ylphenyl)-5-pyrimidin-4-yl-5H-1,2,4-oxadiazole is sourced from PubChem (CID 70681758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).