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

C29H42N8O3 — CID 137017542

IUPAC3-[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
SMILESCC1CCC(Cn2c(N3CCCC4OCCCC43)nc3nc(-c4noc(=O)[nH]4)nc(N[C@H](C)C4CCC4)c32)CC1
InChIInChI=1S/C29H42N8O3/c1-17-10-12-19(13-11-17)16-37-23-24(30-18(2)20-6-3-7-20)31-26(27-34-29(38)40-35-27)32-25(23)33-28(37)36-14-4-9-22-21(36)8-5-15-39-22/h17-22H,3-16H2,1-2H3,(H,30,31,32)(H,34,35,38)/t17?,18-,19?,21?,22?/m1/s1
InChIKeyHYLMTCWXOFSREB-NDJSSQOBSA-N
MW550.71 g/mol
LogP4.74
Rot. Bonds7

About 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

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 (PubChem CID 137017542) has the molecular formula C29H42N8O3 and a molecular weight of 550.71 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID137017542
Molecular FormulaC29H42N8O3
Molecular Weight550.71 g/mol
Exact Mass550.34
IUPAC Name3-[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
SMILESCC1CCC(Cn2c(N3CCCC4OCCCC43)nc3nc(-c4noc(=O)[nH]4)nc(N[C@H](C)C4CCC4)c32)CC1
InChIInChI=1S/C29H42N8O3/c1-17-10-12-19(13-11-17)16-37-23-24(30-18(2)20-6-3-7-20)31-26(27-34-29(38)40-35-27)32-25(23)33-28(37)36-14-4-9-22-21(36)8-5-15-39-22/h17-22H,3-16H2,1-2H3,(H,30,31,32)(H,34,35,38)/t17?,18-,19?,21?,22?/m1/s1
InChIKeyHYLMTCWXOFSREB-NDJSSQOBSA-N
XLogP4.74
TPSA126.99 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.71
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

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-[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-[(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-cyclobutyl-6-(1-cyclobutylethylamino)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one
CID 137053558
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-[(4aR,7aR)-3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl]-6-(3-chlorophenyl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one
CID 136632401
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-(3,4a,5,6,7,7a-hexahydro-2H-cyclopenta[b][1,4]oxazin-4-yl)-6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8,9-dihydropurin-2-yl]-4H-1,2,4-oxadiazol-5-one
CID 136632763
[(Z)-[1-[1-[6-[[(1R)-1-cyclobutylethyl]amino]-7-(cyclohexylmethyl)-2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)purin-8-yl]pyrrolidin-2-yl]-1-iminopropan-2-ylidene]amino]oxidanium
CID 144678383
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-[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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1CCC(Cn2c(N3CCCC4OCCCC43)nc3nc(-c4noc(=O)[nH]4)nc(N[C@H](C)C4CCC4)c32)CC1.
What is the InChIKey of 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?
The InChIKey is HYLMTCWXOFSREB-NDJSSQOBSA-N. The full InChI is InChI=1S/C29H42N8O3/c1-17-10-12-19(13-11-17)16-37-23-24(30-18(2)20-6-3-7-20)31-26(27-34-29(38)40-35-27)32-25(23)33-28(37)36-14-4-9-22-21(36)8-5-15-39-22/h17-22H,3-16H2,1-2H3,(H,30,31,32)(H,34,35,38)/t17?,18-,19?,21?,22?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 550.71 g/mol, XLogP of 4.74, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 137017542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).