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

C28H36N8O3 — CID 136632507

IUPAC3-[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
SMILESCC1CCC(Cn2c(C(C)(O)c3ccccn3)nc3nc(-c4noc(=O)[nH]4)nc(N[C@H](C)C4CCC4)c32)CC1
InChIInChI=1S/C28H36N8O3/c1-16-10-12-18(13-11-16)15-36-21-22(30-17(2)19-7-6-8-19)31-24(25-34-27(37)39-35-25)32-23(21)33-26(36)28(3,38)20-9-4-5-14-29-20/h4-5,9,14,16-19,38H,6-8,10-13,15H2,1-3H3,(H,30,31,32)(H,34,35,37)/t16?,17-,18?,28?/m1/s1
InChIKeyNWDMOZGQTJISQV-FCGYNFFYSA-N
MW532.65 g/mol
LogP4.25
Rot. Bonds8

About 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

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 (PubChem CID 136632507) has the molecular formula C28H36N8O3 and a molecular weight of 532.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID136632507
Molecular FormulaC28H36N8O3
Molecular Weight532.65 g/mol
Exact Mass532.29
IUPAC Name3-[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
SMILESCC1CCC(Cn2c(C(C)(O)c3ccccn3)nc3nc(-c4noc(=O)[nH]4)nc(N[C@H](C)C4CCC4)c32)CC1
InChIInChI=1S/C28H36N8O3/c1-16-10-12-18(13-11-16)15-36-21-22(30-17(2)19-7-6-8-19)31-24(25-34-27(37)39-35-25)32-23(21)33-26(36)28(3,38)20-9-4-5-14-29-20/h4-5,9,14,16-19,38H,6-8,10-13,15H2,1-3H3,(H,30,31,32)(H,34,35,37)/t16?,17-,18?,28?/m1/s1
InChIKeyNWDMOZGQTJISQV-FCGYNFFYSA-N
XLogP4.25
TPSA147.64 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.65
LogP ≤ 54.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

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-[[(1R)-1-cyclobutylethyl]amino]-8-[2-(2,2-dimethylpropyl)pyrrolidin-1-yl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one
CID 136632590
3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-(1-fluoro-1-pyridin-2-ylethyl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one
CID 134819618
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-[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
3-[8-(2,3,4,4a,6,7,8,8a-octahydropyrano[3,2-b]pyridin-5-yl)-6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one
CID 137017542
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-[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-[6-(1-cyclobutylethylamino)-7-methyl-8-(1-pyridin-2-ylcyclopropyl)purin-2-yl]-4H-1,2,4-oxadiazol-5-one
CID 137283739

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1CCC(Cn2c(C(C)(O)c3ccccn3)nc3nc(-c4noc(=O)[nH]4)nc(N[C@H](C)C4CCC4)c32)CC1.
What is the InChIKey of 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?
The InChIKey is NWDMOZGQTJISQV-FCGYNFFYSA-N. The full InChI is InChI=1S/C28H36N8O3/c1-16-10-12-18(13-11-16)15-36-21-22(30-17(2)19-7-6-8-19)31-24(25-34-27(37)39-35-25)32-23(21)33-26(36)28(3,38)20-9-4-5-14-29-20/h4-5,9,14,16-19,38H,6-8,10-13,15H2,1-3H3,(H,30,31,32)(H,34,35,37)/t16?,17-,18?,28?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 532.65 g/mol, XLogP of 4.25, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 136632507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).