4-(4-piperazin-1-ylphenyl)-3-(5-pyridin-4-ylfuran-2-yl)-5-(2-pyrimidin-5-ylphenyl)-5H-1,2,4-oxadiazole

C31H27N7O2 — CID 70681766

IUPAC4-(4-piperazin-1-ylphenyl)-3-(5-pyridin-4-ylfuran-2-yl)-5-(2-pyrimidin-5-ylphenyl)-5H-1,2,4-oxadiazole
SMILESc1ccc(C2ON=C(c3ccc(-c4ccncc4)o3)N2c2ccc(N3CCNCC3)cc2)c(-c2cncnc2)c1
InChIInChI=1S/C31H27N7O2/c1-2-4-27(26(3-1)23-19-34-21-35-20-23)31-38(25-7-5-24(6-8-25)37-17-15-33-16-18-37)30(36-40-31)29-10-9-28(39-29)22-11-13-32-14-12-22/h1-14,19-21,31,33H,15-18H2
InChIKeyXJPWEUGASNNPSG-UHFFFAOYSA-N
MW529.60 g/mol
LogP5.11
Rot. Bonds6

About 4-(4-piperazin-1-ylphenyl)-3-(5-pyridin-4-ylfuran-2-yl)-5-(2-pyrimidin-5-ylphenyl)-5H-1,2,4-oxadiazole

4-(4-piperazin-1-ylphenyl)-3-(5-pyridin-4-ylfuran-2-yl)-5-(2-pyrimidin-5-ylphenyl)-5H-1,2,4-oxadiazole (PubChem CID 70681766) has the molecular formula C31H27N7O2 and a molecular weight of 529.60 g/mol. Its IUPAC name is 4-(4-piperazin-1-ylphenyl)-3-(5-pyridin-4-ylfuran-2-yl)-5-(2-pyrimidin-5-ylphenyl)-5H-1,2,4-oxadiazole.

Molecular Properties

Compound Name4-(4-piperazin-1-ylphenyl)-3-(5-pyridin-4-ylfuran-2-yl)-5-(2-pyrimidin-5-ylphenyl)-5H-1,2,4-oxadiazole
PubChem CID70681766
Molecular FormulaC31H27N7O2
Molecular Weight529.60 g/mol
Exact Mass529.22
IUPAC Name4-(4-piperazin-1-ylphenyl)-3-(5-pyridin-4-ylfuran-2-yl)-5-(2-pyrimidin-5-ylphenyl)-5H-1,2,4-oxadiazole
SMILESc1ccc(C2ON=C(c3ccc(-c4ccncc4)o3)N2c2ccc(N3CCNCC3)cc2)c(-c2cncnc2)c1
InChIInChI=1S/C31H27N7O2/c1-2-4-27(26(3-1)23-19-34-21-35-20-23)31-38(25-7-5-24(6-8-25)37-17-15-33-16-18-37)30(36-40-31)29-10-9-28(39-29)22-11-13-32-14-12-22/h1-14,19-21,31,33H,15-18H2
InChIKeyXJPWEUGASNNPSG-UHFFFAOYSA-N
XLogP5.11
TPSA91.91 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.60
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 4-(4-piperazin-1-ylphenyl)-3-(5-pyridin-4-ylfuran-2-yl)-5-(2-pyrimidin-5-ylphenyl)-5H-1,2,4-oxadiazole?
The IUPAC name of 4-(4-piperazin-1-ylphenyl)-3-(5-pyridin-4-ylfuran-2-yl)-5-(2-pyrimidin-5-ylphenyl)-5H-1,2,4-oxadiazole (CID 70681766) is 4-(4-piperazin-1-ylphenyl)-3-(5-pyridin-4-ylfuran-2-yl)-5-(2-pyrimidin-5-ylphenyl)-5H-1,2,4-oxadiazole.
What is the SMILES notation for 4-(4-piperazin-1-ylphenyl)-3-(5-pyridin-4-ylfuran-2-yl)-5-(2-pyrimidin-5-ylphenyl)-5H-1,2,4-oxadiazole?
The canonical SMILES for 4-(4-piperazin-1-ylphenyl)-3-(5-pyridin-4-ylfuran-2-yl)-5-(2-pyrimidin-5-ylphenyl)-5H-1,2,4-oxadiazole is c1ccc(C2ON=C(c3ccc(-c4ccncc4)o3)N2c2ccc(N3CCNCC3)cc2)c(-c2cncnc2)c1.
What is the InChIKey of 4-(4-piperazin-1-ylphenyl)-3-(5-pyridin-4-ylfuran-2-yl)-5-(2-pyrimidin-5-ylphenyl)-5H-1,2,4-oxadiazole?
The InChIKey is XJPWEUGASNNPSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27N7O2/c1-2-4-27(26(3-1)23-19-34-21-35-20-23)31-38(25-7-5-24(6-8-25)37-17-15-33-16-18-37)30(36-40-31)29-10-9-28(39-29)22-11-13-32-14-12-22/h1-14,19-21,31,33H,15-18H2.
What are the key properties of 4-(4-piperazin-1-ylphenyl)-3-(5-pyridin-4-ylfuran-2-yl)-5-(2-pyrimidin-5-ylphenyl)-5H-1,2,4-oxadiazole?
4-(4-piperazin-1-ylphenyl)-3-(5-pyridin-4-ylfuran-2-yl)-5-(2-pyrimidin-5-ylphenyl)-5H-1,2,4-oxadiazole has a molecular weight of 529.60 g/mol, XLogP of 5.11, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-piperazin-1-ylphenyl)-3-(5-pyridin-4-ylfuran-2-yl)-5-(2-pyrimidin-5-ylphenyl)-5H-1,2,4-oxadiazole is sourced from PubChem (CID 70681766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).