2-[2-(5-azaspiro[2.4]heptan-5-yl)-6-methylpyrimidin-4-yl]-5-[2-(6-azaspiro[2.5]octan-6-yl)-4-iodophenyl]-1,3,4-oxadiazole

C26H29IN6O — CID 169238696

IUPAC2-[2-(5-azaspiro[2.4]heptan-5-yl)-6-methylpyrimidin-4-yl]-5-[2-(6-azaspiro[2.5]octan-6-yl)-4-iodophenyl]-1,3,4-oxadiazole
SMILESCc1cc(-c2nnc(-c3ccc(I)cc3N3CCC4(CC3)CC4)o2)nc(N2CCC3(CC3)C2)n1
InChIInChI=1S/C26H29IN6O/c1-17-14-20(29-24(28-17)33-13-10-26(16-33)6-7-26)23-31-30-22(34-23)19-3-2-18(27)15-21(19)32-11-8-25(4-5-25)9-12-32/h2-3,14-15H,4-13,16H2,1H3
InChIKeyTXHZTMYICQUXOC-UHFFFAOYSA-N
MW568.46 g/mol
LogP5.48
Rot. Bonds4

About 2-[2-(5-azaspiro[2.4]heptan-5-yl)-6-methylpyrimidin-4-yl]-5-[2-(6-azaspiro[2.5]octan-6-yl)-4-iodophenyl]-1,3,4-oxadiazole

2-[2-(5-azaspiro[2.4]heptan-5-yl)-6-methylpyrimidin-4-yl]-5-[2-(6-azaspiro[2.5]octan-6-yl)-4-iodophenyl]-1,3,4-oxadiazole (PubChem CID 169238696) has the molecular formula C26H29IN6O and a molecular weight of 568.46 g/mol. Its IUPAC name is 2-[2-(5-azaspiro[2.4]heptan-5-yl)-6-methylpyrimidin-4-yl]-5-[2-(6-azaspiro[2.5]octan-6-yl)-4-iodophenyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[2-(5-azaspiro[2.4]heptan-5-yl)-6-methylpyrimidin-4-yl]-5-[2-(6-azaspiro[2.5]octan-6-yl)-4-iodophenyl]-1,3,4-oxadiazole
PubChem CID169238696
Molecular FormulaC26H29IN6O
Molecular Weight568.46 g/mol
Exact Mass568.14
IUPAC Name2-[2-(5-azaspiro[2.4]heptan-5-yl)-6-methylpyrimidin-4-yl]-5-[2-(6-azaspiro[2.5]octan-6-yl)-4-iodophenyl]-1,3,4-oxadiazole
SMILESCc1cc(-c2nnc(-c3ccc(I)cc3N3CCC4(CC3)CC4)o2)nc(N2CCC3(CC3)C2)n1
InChIInChI=1S/C26H29IN6O/c1-17-14-20(29-24(28-17)33-13-10-26(16-33)6-7-26)23-31-30-22(34-23)19-3-2-18(27)15-21(19)32-11-8-25(4-5-25)9-12-32/h2-3,14-15H,4-13,16H2,1H3
InChIKeyTXHZTMYICQUXOC-UHFFFAOYSA-N
XLogP5.48
TPSA71.18 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.46
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-azaspiro[2.4]heptan-5-yl)-6-methylpyrimidin-4-yl]-5-[2-(6-azaspiro[2.5]octan-6-yl)-4-iodophenyl]-1,3,4-oxadiazole?
The IUPAC name of 2-[2-(5-azaspiro[2.4]heptan-5-yl)-6-methylpyrimidin-4-yl]-5-[2-(6-azaspiro[2.5]octan-6-yl)-4-iodophenyl]-1,3,4-oxadiazole (CID 169238696) is 2-[2-(5-azaspiro[2.4]heptan-5-yl)-6-methylpyrimidin-4-yl]-5-[2-(6-azaspiro[2.5]octan-6-yl)-4-iodophenyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-[2-(5-azaspiro[2.4]heptan-5-yl)-6-methylpyrimidin-4-yl]-5-[2-(6-azaspiro[2.5]octan-6-yl)-4-iodophenyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-[2-(5-azaspiro[2.4]heptan-5-yl)-6-methylpyrimidin-4-yl]-5-[2-(6-azaspiro[2.5]octan-6-yl)-4-iodophenyl]-1,3,4-oxadiazole is Cc1cc(-c2nnc(-c3ccc(I)cc3N3CCC4(CC3)CC4)o2)nc(N2CCC3(CC3)C2)n1.
What is the InChIKey of 2-[2-(5-azaspiro[2.4]heptan-5-yl)-6-methylpyrimidin-4-yl]-5-[2-(6-azaspiro[2.5]octan-6-yl)-4-iodophenyl]-1,3,4-oxadiazole?
The InChIKey is TXHZTMYICQUXOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29IN6O/c1-17-14-20(29-24(28-17)33-13-10-26(16-33)6-7-26)23-31-30-22(34-23)19-3-2-18(27)15-21(19)32-11-8-25(4-5-25)9-12-32/h2-3,14-15H,4-13,16H2,1H3.
What are the key properties of 2-[2-(5-azaspiro[2.4]heptan-5-yl)-6-methylpyrimidin-4-yl]-5-[2-(6-azaspiro[2.5]octan-6-yl)-4-iodophenyl]-1,3,4-oxadiazole?
2-[2-(5-azaspiro[2.4]heptan-5-yl)-6-methylpyrimidin-4-yl]-5-[2-(6-azaspiro[2.5]octan-6-yl)-4-iodophenyl]-1,3,4-oxadiazole has a molecular weight of 568.46 g/mol, XLogP of 5.48, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-azaspiro[2.4]heptan-5-yl)-6-methylpyrimidin-4-yl]-5-[2-(6-azaspiro[2.5]octan-6-yl)-4-iodophenyl]-1,3,4-oxadiazole is sourced from PubChem (CID 169238696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).