2-[4-[5-amino-6-[5-(3-piperazin-2-ylphenyl)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-pyridinyl]-2-methylpropanenitrile

C25H25N9O — CID 66562758

IUPAC2-[4-[5-amino-6-[5-(3-piperazin-2-ylphenyl)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-pyridinyl]-2-methylpropanenitrile
SMILESCC(C)(C#N)c1cc(-c2cnc(N)c(-c3nnc(-c4cccc(C5CNCCN5)c4)o3)n2)ccn1
InChIInChI=1S/C25H25N9O/c1-25(2,14-26)20-11-16(6-7-30-20)19-13-31-22(27)21(32-19)24-34-33-23(35-24)17-5-3-4-15(10-17)18-12-28-8-9-29-18/h3-7,10-11,13,18,28-29H,8-9,12H2,1-2H3,(H2,27,31)
InChIKeySZKZWEQNGRMKLD-UHFFFAOYSA-N
MW467.54 g/mol
LogP2.87
Rot. Bonds5

About 2-[4-[5-amino-6-[5-(3-piperazin-2-ylphenyl)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-pyridinyl]-2-methylpropanenitrile

2-[4-[5-amino-6-[5-(3-piperazin-2-ylphenyl)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-pyridinyl]-2-methylpropanenitrile (PubChem CID 66562758) has the molecular formula C25H25N9O and a molecular weight of 467.54 g/mol. Its IUPAC name is 2-[4-[5-amino-6-[5-(3-piperazin-2-ylphenyl)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-pyridinyl]-2-methylpropanenitrile.

Molecular Properties

Compound Name2-[4-[5-amino-6-[5-(3-piperazin-2-ylphenyl)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-pyridinyl]-2-methylpropanenitrile
PubChem CID66562758
Molecular FormulaC25H25N9O
Molecular Weight467.54 g/mol
Exact Mass467.22
IUPAC Name2-[4-[5-amino-6-[5-(3-piperazin-2-ylphenyl)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-pyridinyl]-2-methylpropanenitrile
SMILESCC(C)(C#N)c1cc(-c2cnc(N)c(-c3nnc(-c4cccc(C5CNCCN5)c4)o3)n2)ccn1
InChIInChI=1S/C25H25N9O/c1-25(2,14-26)20-11-16(6-7-30-20)19-13-31-22(27)21(32-19)24-34-33-23(35-24)17-5-3-4-15(10-17)18-12-28-8-9-29-18/h3-7,10-11,13,18,28-29H,8-9,12H2,1-2H3,(H2,27,31)
InChIKeySZKZWEQNGRMKLD-UHFFFAOYSA-N
XLogP2.87
TPSA151.46 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.54
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-amino-6-[5-(3-piperazin-2-ylphenyl)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-pyridinyl]-2-methylpropanenitrile?
The IUPAC name of 2-[4-[5-amino-6-[5-(3-piperazin-2-ylphenyl)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-pyridinyl]-2-methylpropanenitrile (CID 66562758) is 2-[4-[5-amino-6-[5-(3-piperazin-2-ylphenyl)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-pyridinyl]-2-methylpropanenitrile.
What is the SMILES notation for 2-[4-[5-amino-6-[5-(3-piperazin-2-ylphenyl)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-pyridinyl]-2-methylpropanenitrile?
The canonical SMILES for 2-[4-[5-amino-6-[5-(3-piperazin-2-ylphenyl)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-pyridinyl]-2-methylpropanenitrile is CC(C)(C#N)c1cc(-c2cnc(N)c(-c3nnc(-c4cccc(C5CNCCN5)c4)o3)n2)ccn1.
What is the InChIKey of 2-[4-[5-amino-6-[5-(3-piperazin-2-ylphenyl)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-pyridinyl]-2-methylpropanenitrile?
The InChIKey is SZKZWEQNGRMKLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N9O/c1-25(2,14-26)20-11-16(6-7-30-20)19-13-31-22(27)21(32-19)24-34-33-23(35-24)17-5-3-4-15(10-17)18-12-28-8-9-29-18/h3-7,10-11,13,18,28-29H,8-9,12H2,1-2H3,(H2,27,31).
What are the key properties of 2-[4-[5-amino-6-[5-(3-piperazin-2-ylphenyl)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-pyridinyl]-2-methylpropanenitrile?
2-[4-[5-amino-6-[5-(3-piperazin-2-ylphenyl)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-pyridinyl]-2-methylpropanenitrile has a molecular weight of 467.54 g/mol, XLogP of 2.87, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-amino-6-[5-(3-piperazin-2-ylphenyl)-1,3,4-oxadiazol-2-yl]pyrazin-2-yl]-2-pyridinyl]-2-methylpropanenitrile is sourced from PubChem (CID 66562758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).