3-[6-(1-cyclobutylethylamino)-7-methyl-8-(1-pyridin-2-ylcyclopropyl)purin-2-yl]-4H-1,2,4-oxadiazol-5-one

C22H24N8O2 — CID 137283739

IUPAC3-[6-(1-cyclobutylethylamino)-7-methyl-8-(1-pyridin-2-ylcyclopropyl)purin-2-yl]-4H-1,2,4-oxadiazol-5-one
SMILESCC(Nc1nc(-c2noc(=O)[nH]2)nc2nc(C3(c4ccccn4)CC3)n(C)c12)C1CCC1
InChIInChI=1S/C22H24N8O2/c1-12(13-6-5-7-13)24-16-15-17(26-18(25-16)19-28-21(31)32-29-19)27-20(30(15)2)22(9-10-22)14-8-3-4-11-23-14/h3-4,8,11-13H,5-7,9-10H2,1-2H3,(H,24,25,26)(H,28,29,31)
InChIKeyQESSQHAZGHPTIZ-UHFFFAOYSA-N
MW432.49 g/mol
LogP2.78
Rot. Bonds6

About 3-[6-(1-cyclobutylethylamino)-7-methyl-8-(1-pyridin-2-ylcyclopropyl)purin-2-yl]-4H-1,2,4-oxadiazol-5-one

3-[6-(1-cyclobutylethylamino)-7-methyl-8-(1-pyridin-2-ylcyclopropyl)purin-2-yl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 137283739) has the molecular formula C22H24N8O2 and a molecular weight of 432.49 g/mol. Its IUPAC name is 3-[6-(1-cyclobutylethylamino)-7-methyl-8-(1-pyridin-2-ylcyclopropyl)purin-2-yl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-[6-(1-cyclobutylethylamino)-7-methyl-8-(1-pyridin-2-ylcyclopropyl)purin-2-yl]-4H-1,2,4-oxadiazol-5-one
PubChem CID137283739
Molecular FormulaC22H24N8O2
Molecular Weight432.49 g/mol
Exact Mass432.20
IUPAC Name3-[6-(1-cyclobutylethylamino)-7-methyl-8-(1-pyridin-2-ylcyclopropyl)purin-2-yl]-4H-1,2,4-oxadiazol-5-one
SMILESCC(Nc1nc(-c2noc(=O)[nH]2)nc2nc(C3(c4ccccn4)CC3)n(C)c12)C1CCC1
InChIInChI=1S/C22H24N8O2/c1-12(13-6-5-7-13)24-16-15-17(26-18(25-16)19-28-21(31)32-29-19)27-20(30(15)2)22(9-10-22)14-8-3-4-11-23-14/h3-4,8,11-13H,5-7,9-10H2,1-2H3,(H,24,25,26)(H,28,29,31)
InChIKeyQESSQHAZGHPTIZ-UHFFFAOYSA-N
XLogP2.78
TPSA127.41 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.49
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-(1-hydroxy-1-pyridin-2-ylethyl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one
CID 136632507
3-[6-(1-cyclobutylethylamino)-8-(1-hydroxycyclobutyl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one
CID 137050073
3-[8-cyclobutyl-6-(1-cyclobutylethylamino)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one
CID 137053558
3-[6-(1-cyclobutylethylamino)-7-(6-methyloctan-2-yl)-8-morpholin-4-ylpurin-2-yl]-4H-1,2,4-oxadiazol-5-one
CID 137283781
3-[6-(1-cyclobutylethylamino)-7-(6-methylnon-8-en-2-yl)purin-2-yl]-4H-1,2,4-oxadiazol-5-one
CID 137159929
3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-[1-(2-fluorophenyl)-1-hydroxyethyl]-7-[1-(4-methylcyclohexyl)ethenyl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one
CID 137283723
3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[methyl(pyrimidin-4-ylmethyl)amino]purin-2-yl]-4H-1,2,4-oxadiazol-5-one
CID 136955011
3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-ethenylcyclohexyl)methyl]-8-[(2S,3R)-2-ethenyl-3-phenylmorpholin-4-yl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one
CID 137283659
3-[8-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl)-6-(1-cyclobutylethylamino)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one
CID 137152706
3-[8-[(4aS,8aR)-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-yl]-6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one
CID 136954941
3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-[(2R)-2,4-dimethyl-5-oxopiperazin-1-yl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one
CID 136632768
3-[8-[2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyethyl]-6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one
CID 137182944

Frequently Asked Questions

What is the IUPAC name of 3-[6-(1-cyclobutylethylamino)-7-methyl-8-(1-pyridin-2-ylcyclopropyl)purin-2-yl]-4H-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-[6-(1-cyclobutylethylamino)-7-methyl-8-(1-pyridin-2-ylcyclopropyl)purin-2-yl]-4H-1,2,4-oxadiazol-5-one (CID 137283739) is 3-[6-(1-cyclobutylethylamino)-7-methyl-8-(1-pyridin-2-ylcyclopropyl)purin-2-yl]-4H-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-[6-(1-cyclobutylethylamino)-7-methyl-8-(1-pyridin-2-ylcyclopropyl)purin-2-yl]-4H-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-[6-(1-cyclobutylethylamino)-7-methyl-8-(1-pyridin-2-ylcyclopropyl)purin-2-yl]-4H-1,2,4-oxadiazol-5-one is CC(Nc1nc(-c2noc(=O)[nH]2)nc2nc(C3(c4ccccn4)CC3)n(C)c12)C1CCC1.
What is the InChIKey of 3-[6-(1-cyclobutylethylamino)-7-methyl-8-(1-pyridin-2-ylcyclopropyl)purin-2-yl]-4H-1,2,4-oxadiazol-5-one?
The InChIKey is QESSQHAZGHPTIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N8O2/c1-12(13-6-5-7-13)24-16-15-17(26-18(25-16)19-28-21(31)32-29-19)27-20(30(15)2)22(9-10-22)14-8-3-4-11-23-14/h3-4,8,11-13H,5-7,9-10H2,1-2H3,(H,24,25,26)(H,28,29,31).
What are the key properties of 3-[6-(1-cyclobutylethylamino)-7-methyl-8-(1-pyridin-2-ylcyclopropyl)purin-2-yl]-4H-1,2,4-oxadiazol-5-one?
3-[6-(1-cyclobutylethylamino)-7-methyl-8-(1-pyridin-2-ylcyclopropyl)purin-2-yl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 432.49 g/mol, XLogP of 2.78, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(1-cyclobutylethylamino)-7-methyl-8-(1-pyridin-2-ylcyclopropyl)purin-2-yl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 137283739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).