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

C24H38N8O2 — CID 134819419

IUPAC3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-[ethyl(methyl)amino]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one
SMILESCCN(C)c1nc2nc(C3NOC(=O)N3)nc(N[C@H](C)C3CCC3)c2n1CC1CCC(C)CC1
InChIInChI=1S/C24H38N8O2/c1-5-31(4)23-28-20-18(32(23)13-16-11-9-14(2)10-12-16)19(25-15(3)17-7-6-8-17)26-21(27-20)22-29-24(33)34-30-22/h14-17,22,30H,5-13H2,1-4H3,(H,29,33)(H,25,26,27)/t14?,15-,16?,22?/m1/s1
InChIKeyQTIAQIXCNQMZHJ-AQNLCMAZSA-N
MW470.62 g/mol
LogP3.95
Rot. Bonds8

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

3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-[ethyl(methyl)amino]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one (PubChem CID 134819419) has the molecular formula C24H38N8O2 and a molecular weight of 470.62 g/mol. Its IUPAC name is 3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-[ethyl(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-[ethyl(methyl)amino]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one
PubChem CID134819419
Molecular FormulaC24H38N8O2
Molecular Weight470.62 g/mol
Exact Mass470.31
IUPAC Name3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-[ethyl(methyl)amino]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one
SMILESCCN(C)c1nc2nc(C3NOC(=O)N3)nc(N[C@H](C)C3CCC3)c2n1CC1CCC(C)CC1
InChIInChI=1S/C24H38N8O2/c1-5-31(4)23-28-20-18(32(23)13-16-11-9-14(2)10-12-16)19(25-15(3)17-7-6-8-17)26-21(27-20)22-29-24(33)34-30-22/h14-17,22,30H,5-13H2,1-4H3,(H,29,33)(H,25,26,27)/t14?,15-,16?,22?/m1/s1
InChIKeyQTIAQIXCNQMZHJ-AQNLCMAZSA-N
XLogP3.95
TPSA109.23 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.62
LogP ≤ 53.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-[ethyl(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-[ethyl(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-[ethyl(methyl)amino]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one (CID 134819419) is 3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-[ethyl(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-[ethyl(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-[ethyl(methyl)amino]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one is CCN(C)c1nc2nc(C3NOC(=O)N3)nc(N[C@H](C)C3CCC3)c2n1CC1CCC(C)CC1.
What is the InChIKey of 3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-[ethyl(methyl)amino]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one?
The InChIKey is QTIAQIXCNQMZHJ-AQNLCMAZSA-N. The full InChI is InChI=1S/C24H38N8O2/c1-5-31(4)23-28-20-18(32(23)13-16-11-9-14(2)10-12-16)19(25-15(3)17-7-6-8-17)26-21(27-20)22-29-24(33)34-30-22/h14-17,22,30H,5-13H2,1-4H3,(H,29,33)(H,25,26,27)/t14?,15-,16?,22?/m1/s1.
What are the key properties of 3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-[ethyl(methyl)amino]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one?
3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-[ethyl(methyl)amino]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one has a molecular weight of 470.62 g/mol, XLogP of 3.95, 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-[ethyl(methyl)amino]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one is sourced from PubChem (CID 134819419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).