5-[5-[1-[5-(4-piperazin-1-ylphenyl)-1,2,4-oxadiazol-3-yl]cyclobutyl]-2-pyridinyl]pyrimidin-2-amine

C25H26N8O — CID 56944900

IUPAC5-[5-[1-[5-(4-piperazin-1-ylphenyl)-1,2,4-oxadiazol-3-yl]cyclobutyl]-2-pyridinyl]pyrimidin-2-amine
SMILESNc1ncc(-c2ccc(C3(c4noc(-c5ccc(N6CCNCC6)cc5)n4)CCC3)cn2)cn1
InChIInChI=1S/C25H26N8O/c26-24-29-14-18(15-30-24)21-7-4-19(16-28-21)25(8-1-9-25)23-31-22(34-32-23)17-2-5-20(6-3-17)33-12-10-27-11-13-33/h2-7,14-16,27H,1,8-13H2,(H2,26,29,30)
InChIKeyTXLKVXAUXZMBMN-UHFFFAOYSA-N
MW454.54 g/mol
LogP3.05
Rot. Bonds5

About 5-[5-[1-[5-(4-piperazin-1-ylphenyl)-1,2,4-oxadiazol-3-yl]cyclobutyl]-2-pyridinyl]pyrimidin-2-amine

5-[5-[1-[5-(4-piperazin-1-ylphenyl)-1,2,4-oxadiazol-3-yl]cyclobutyl]-2-pyridinyl]pyrimidin-2-amine (PubChem CID 56944900) has the molecular formula C25H26N8O and a molecular weight of 454.54 g/mol. Its IUPAC name is 5-[5-[1-[5-(4-piperazin-1-ylphenyl)-1,2,4-oxadiazol-3-yl]cyclobutyl]-2-pyridinyl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-[5-[1-[5-(4-piperazin-1-ylphenyl)-1,2,4-oxadiazol-3-yl]cyclobutyl]-2-pyridinyl]pyrimidin-2-amine
PubChem CID56944900
Molecular FormulaC25H26N8O
Molecular Weight454.54 g/mol
Exact Mass454.22
IUPAC Name5-[5-[1-[5-(4-piperazin-1-ylphenyl)-1,2,4-oxadiazol-3-yl]cyclobutyl]-2-pyridinyl]pyrimidin-2-amine
SMILESNc1ncc(-c2ccc(C3(c4noc(-c5ccc(N6CCNCC6)cc5)n4)CCC3)cn2)cn1
InChIInChI=1S/C25H26N8O/c26-24-29-14-18(15-30-24)21-7-4-19(16-28-21)25(8-1-9-25)23-31-22(34-32-23)17-2-5-20(6-3-17)33-12-10-27-11-13-33/h2-7,14-16,27H,1,8-13H2,(H2,26,29,30)
InChIKeyTXLKVXAUXZMBMN-UHFFFAOYSA-N
XLogP3.05
TPSA118.88 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.54
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[5-[1-[5-(4-piperazin-1-ylphenyl)-1,2,4-oxadiazol-3-yl]cyclobutyl]-2-pyridinyl]pyrimidin-2-amine?
The IUPAC name of 5-[5-[1-[5-(4-piperazin-1-ylphenyl)-1,2,4-oxadiazol-3-yl]cyclobutyl]-2-pyridinyl]pyrimidin-2-amine (CID 56944900) is 5-[5-[1-[5-(4-piperazin-1-ylphenyl)-1,2,4-oxadiazol-3-yl]cyclobutyl]-2-pyridinyl]pyrimidin-2-amine.
What is the SMILES notation for 5-[5-[1-[5-(4-piperazin-1-ylphenyl)-1,2,4-oxadiazol-3-yl]cyclobutyl]-2-pyridinyl]pyrimidin-2-amine?
The canonical SMILES for 5-[5-[1-[5-(4-piperazin-1-ylphenyl)-1,2,4-oxadiazol-3-yl]cyclobutyl]-2-pyridinyl]pyrimidin-2-amine is Nc1ncc(-c2ccc(C3(c4noc(-c5ccc(N6CCNCC6)cc5)n4)CCC3)cn2)cn1.
What is the InChIKey of 5-[5-[1-[5-(4-piperazin-1-ylphenyl)-1,2,4-oxadiazol-3-yl]cyclobutyl]-2-pyridinyl]pyrimidin-2-amine?
The InChIKey is TXLKVXAUXZMBMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N8O/c26-24-29-14-18(15-30-24)21-7-4-19(16-28-21)25(8-1-9-25)23-31-22(34-32-23)17-2-5-20(6-3-17)33-12-10-27-11-13-33/h2-7,14-16,27H,1,8-13H2,(H2,26,29,30).
What are the key properties of 5-[5-[1-[5-(4-piperazin-1-ylphenyl)-1,2,4-oxadiazol-3-yl]cyclobutyl]-2-pyridinyl]pyrimidin-2-amine?
5-[5-[1-[5-(4-piperazin-1-ylphenyl)-1,2,4-oxadiazol-3-yl]cyclobutyl]-2-pyridinyl]pyrimidin-2-amine has a molecular weight of 454.54 g/mol, XLogP of 3.05, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-[1-[5-(4-piperazin-1-ylphenyl)-1,2,4-oxadiazol-3-yl]cyclobutyl]-2-pyridinyl]pyrimidin-2-amine is sourced from PubChem (CID 56944900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).