3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-[2,2-dimethylpropyl(methyl)amino]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one

C27H44N8O2 — CID 134819361

IUPAC3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-[2,2-dimethylpropyl(methyl)amino]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one
SMILESCC1CCC(Cn2c(N(C)CC(C)(C)C)nc3nc(C4NOC(=O)N4)nc(N[C@H](C)C4CCC4)c32)CC1
InChIInChI=1S/C27H44N8O2/c1-16-10-12-18(13-11-16)14-35-20-21(28-17(2)19-8-7-9-19)29-23(24-32-26(36)37-33-24)30-22(20)31-25(35)34(6)15-27(3,4)5/h16-19,24,33H,7-15H2,1-6H3,(H,32,36)(H,28,29,30)/t16?,17-,18?,24?/m1/s1
InChIKeyZSYGVPVHVOGYKY-CIUXWSCDSA-N
MW512.70 g/mol
LogP4.98
Rot. Bonds8

About 3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-[2,2-dimethylpropyl(methyl)amino]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one

3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-[2,2-dimethylpropyl(methyl)amino]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one (PubChem CID 134819361) has the molecular formula C27H44N8O2 and a molecular weight of 512.70 g/mol. Its IUPAC name is 3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-[2,2-dimethylpropyl(methyl)amino]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one.

Molecular Properties

Compound Name3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-[2,2-dimethylpropyl(methyl)amino]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one
PubChem CID134819361
Molecular FormulaC27H44N8O2
Molecular Weight512.70 g/mol
Exact Mass512.36
IUPAC Name3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-[2,2-dimethylpropyl(methyl)amino]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one
SMILESCC1CCC(Cn2c(N(C)CC(C)(C)C)nc3nc(C4NOC(=O)N4)nc(N[C@H](C)C4CCC4)c32)CC1
InChIInChI=1S/C27H44N8O2/c1-16-10-12-18(13-11-16)14-35-20-21(28-17(2)19-8-7-9-19)29-23(24-32-26(36)37-33-24)30-22(20)31-25(35)34(6)15-27(3,4)5/h16-19,24,33H,7-15H2,1-6H3,(H,32,36)(H,28,29,30)/t16?,17-,18?,24?/m1/s1
InChIKeyZSYGVPVHVOGYKY-CIUXWSCDSA-N
XLogP4.98
TPSA109.23 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.70
LogP ≤ 54.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-[2,2-dimethylpropyl(methyl)amino]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one with MolForge

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Related Compounds

3-(6-{[(1r)-1-Cyclobutylethyl]amino}-7-[(trans-4-methylcyclohexyl) methyl]-8-[(2s)-2-(trifluoromethyl) pyrrolidin-1-yl]-7h-purin-2-yl)-1,2,4-oxadiazol-5(4h)-one
CID 134819426
3-(6-{[(1r)-1-Cyclobutylethyl]amino}-8-[(2s)-2-(fluoromethyl)pyrrol-idin-1-yl]-7-[(trans-4-methylcyclohexyl) methyl]-7h-purin-2-yl)-1,2,4-oxadiazol-5(4h)-one
CID 134819343
3-(6-{[(1r)-1-Cyclobutylethyl]amino}-8-[2-(fluoromethyl)piperi-din-1-yl]-7-[(trans-4-methylcyclohexyl) methyl]-7h-purin-2-yl)-1,2,4-oxadiazol-5(2h)-one
CID 134819358
3-(6-{[(1r)-1-Cyclobutylethyl]amino}-8-(4,4-difluoropiperidin-1-yl)-7-[(trans-4-methylcyclohexyl) methyl]-7h-purin-2-yl)-1,2,4-oxadiazol-5(2h)-one
CID 134819389
3-(6-{[(1r)-1-Cyclobutylethyl]amino}-8-(6,6-difluoro-1,4-oxazepan-4-yl)-7-[(trans-4-methylcyclohexyl) methyl]-7h-purin-2-yl)-1,2,4-oxadiazol-5(2h)-one
CID 134819408
3-(6-{[(1r)-1-Cyclobutylethyl]amino}-7-[(trans-4-methylcyclohexyl) methyl]-8-[2-(trifluoromethyl)-3-azabicyclo[3.1.0]hex-3-yl]-7h-purin-2-yl)-1,2,4-oxadiazol-5(4h)-one
CID 134819436
3-(6-{[(1r)-1-Cyclobutylethyl]amino}-7-{[trans-3,3-difluoro-4-methylcyclohexyl]methyl}-8-[(3r)-3-methylmorpholin-4-yl]-7h-purin-2-yl)-1,2,4-oxadiazol-5(4h)-one (diastereoisomer 1)
CID 134819577
3-[6-{[(1r)-1-Cyclobutylethyl]amino}-7-[(trans-4-methylcyclohexyl)methyl]-8-(2,2,2-trifluoro-1-hydroxy-1-methylethyl)-7h-purin-2-yl]-1,2,4-oxadiazol-5(4h)-one (diastereomer a)
CID 134819621
3-(6-{[(1r)-1-Cyclobutylethyl]amino}-8-(1-fluorocyclobutyl)-7-[(trans-4-methylcyclohexyl)methyl]-7h-purin-2-yl)-1,2,4-oxadiazol-5(4h)-one
CID 134819660
3-(6-{[(1r)-1-Cyclobutylethyl]amino}-7-[(trans-4-methylcyclohexyl) methyl]-8-[(cis)-octahydro-4h-1,4-benzoxazin-4-yl]-7h-purin-2-yl)-1,2,4-oxadiazol-5(4h)-one (diastereomer 1)
CID 134819401
3-(6-{[(1r)-1-Cyclobutylethyl]amino}-8-[2-(1-methoxy-1-methylethyl)pyrrolidin-1-yl]-7-[(trans-4-methylcyclohexyl) methyl]-7h-purin-2-yl)-1,2,4-oxadiazol-5(2h)-one
CID 134819411
3-(6-{[(1r)-1-Cyclobutylethyl]amino}-8-[(3r,5r)-3,5-dimethylmorpholin-4-yl]-7-[(trans-4-methylcyclohexyl) methyl]-7h-purin-2-yl)-1,2,4-oxadiazol-5(4h)-one
CID 134819427

Frequently Asked Questions

What is the IUPAC name of 3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-[2,2-dimethylpropyl(methyl)amino]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one?
The IUPAC name of 3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-[2,2-dimethylpropyl(methyl)amino]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one (CID 134819361) is 3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-[2,2-dimethylpropyl(methyl)amino]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one.
What is the SMILES notation for 3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-[2,2-dimethylpropyl(methyl)amino]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one?
The canonical SMILES for 3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-[2,2-dimethylpropyl(methyl)amino]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one is CC1CCC(Cn2c(N(C)CC(C)(C)C)nc3nc(C4NOC(=O)N4)nc(N[C@H](C)C4CCC4)c32)CC1.
What is the InChIKey of 3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-[2,2-dimethylpropyl(methyl)amino]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one?
The InChIKey is ZSYGVPVHVOGYKY-CIUXWSCDSA-N. The full InChI is InChI=1S/C27H44N8O2/c1-16-10-12-18(13-11-16)14-35-20-21(28-17(2)19-8-7-9-19)29-23(24-32-26(36)37-33-24)30-22(20)31-25(35)34(6)15-27(3,4)5/h16-19,24,33H,7-15H2,1-6H3,(H,32,36)(H,28,29,30)/t16?,17-,18?,24?/m1/s1.
What are the key properties of 3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-[2,2-dimethylpropyl(methyl)amino]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one?
3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-[2,2-dimethylpropyl(methyl)amino]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one has a molecular weight of 512.70 g/mol, XLogP of 4.98, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-[2,2-dimethylpropyl(methyl)amino]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one is sourced from PubChem (CID 134819361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).