3-[6-(1-cyclobutylethylamino)-7-(6-methyloctan-2-yl)-8-morpholin-4-ylpurin-2-yl]-4H-1,2,4-oxadiazol-5-one

C26H40N8O3 — CID 137283781

IUPAC3-[6-(1-cyclobutylethylamino)-7-(6-methyloctan-2-yl)-8-morpholin-4-ylpurin-2-yl]-4H-1,2,4-oxadiazol-5-one
SMILESCCC(C)CCCC(C)n1c(N2CCOCC2)nc2nc(-c3noc(=O)[nH]3)nc(NC(C)C3CCC3)c21
InChIInChI=1S/C26H40N8O3/c1-5-16(2)8-6-9-17(3)34-20-21(27-18(4)19-10-7-11-19)28-23(24-31-26(35)37-32-24)29-22(20)30-25(34)33-12-14-36-15-13-33/h16-19H,5-15H2,1-4H3,(H,27,28,29)(H,31,32,35)
InChIKeyWNPVEAMGUNTUKQ-UHFFFAOYSA-N
MW512.66 g/mol
LogP4.38
Rot. Bonds11

About 3-[6-(1-cyclobutylethylamino)-7-(6-methyloctan-2-yl)-8-morpholin-4-ylpurin-2-yl]-4H-1,2,4-oxadiazol-5-one

3-[6-(1-cyclobutylethylamino)-7-(6-methyloctan-2-yl)-8-morpholin-4-ylpurin-2-yl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 137283781) has the molecular formula C26H40N8O3 and a molecular weight of 512.66 g/mol. Its IUPAC name is 3-[6-(1-cyclobutylethylamino)-7-(6-methyloctan-2-yl)-8-morpholin-4-ylpurin-2-yl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-[6-(1-cyclobutylethylamino)-7-(6-methyloctan-2-yl)-8-morpholin-4-ylpurin-2-yl]-4H-1,2,4-oxadiazol-5-one
PubChem CID137283781
Molecular FormulaC26H40N8O3
Molecular Weight512.66 g/mol
Exact Mass512.32
IUPAC Name3-[6-(1-cyclobutylethylamino)-7-(6-methyloctan-2-yl)-8-morpholin-4-ylpurin-2-yl]-4H-1,2,4-oxadiazol-5-one
SMILESCCC(C)CCCC(C)n1c(N2CCOCC2)nc2nc(-c3noc(=O)[nH]3)nc(NC(C)C3CCC3)c21
InChIInChI=1S/C26H40N8O3/c1-5-16(2)8-6-9-17(3)34-20-21(27-18(4)19-10-7-11-19)28-23(24-31-26(35)37-32-24)29-22(20)30-25(34)33-12-14-36-15-13-33/h16-19H,5-15H2,1-4H3,(H,27,28,29)(H,31,32,35)
InChIKeyWNPVEAMGUNTUKQ-UHFFFAOYSA-N
XLogP4.38
TPSA126.99 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.66
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(1-cyclobutylethylamino)-7-(6-methyloctan-2-yl)-8-morpholin-4-ylpurin-2-yl]-4H-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-[6-(1-cyclobutylethylamino)-7-(6-methyloctan-2-yl)-8-morpholin-4-ylpurin-2-yl]-4H-1,2,4-oxadiazol-5-one (CID 137283781) is 3-[6-(1-cyclobutylethylamino)-7-(6-methyloctan-2-yl)-8-morpholin-4-ylpurin-2-yl]-4H-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-[6-(1-cyclobutylethylamino)-7-(6-methyloctan-2-yl)-8-morpholin-4-ylpurin-2-yl]-4H-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-[6-(1-cyclobutylethylamino)-7-(6-methyloctan-2-yl)-8-morpholin-4-ylpurin-2-yl]-4H-1,2,4-oxadiazol-5-one is CCC(C)CCCC(C)n1c(N2CCOCC2)nc2nc(-c3noc(=O)[nH]3)nc(NC(C)C3CCC3)c21.
What is the InChIKey of 3-[6-(1-cyclobutylethylamino)-7-(6-methyloctan-2-yl)-8-morpholin-4-ylpurin-2-yl]-4H-1,2,4-oxadiazol-5-one?
The InChIKey is WNPVEAMGUNTUKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40N8O3/c1-5-16(2)8-6-9-17(3)34-20-21(27-18(4)19-10-7-11-19)28-23(24-31-26(35)37-32-24)29-22(20)30-25(34)33-12-14-36-15-13-33/h16-19H,5-15H2,1-4H3,(H,27,28,29)(H,31,32,35).
What are the key properties of 3-[6-(1-cyclobutylethylamino)-7-(6-methyloctan-2-yl)-8-morpholin-4-ylpurin-2-yl]-4H-1,2,4-oxadiazol-5-one?
3-[6-(1-cyclobutylethylamino)-7-(6-methyloctan-2-yl)-8-morpholin-4-ylpurin-2-yl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 512.66 g/mol, XLogP of 4.38, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(1-cyclobutylethylamino)-7-(6-methyloctan-2-yl)-8-morpholin-4-ylpurin-2-yl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 137283781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).