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

C23H35N7O3 — CID 134819622

IUPAC3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-(1-hydroxyethyl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one
SMILESCC1CCC(Cn2c(C(C)O)nc3nc(C4NOC(=O)N4)nc(N[C@H](C)C4CCC4)c32)CC1
InChIInChI=1S/C23H35N7O3/c1-12-7-9-15(10-8-12)11-30-17-18(24-13(2)16-5-4-6-16)25-20(21-28-23(32)33-29-21)26-19(17)27-22(30)14(3)31/h12-16,21,29,31H,4-11H2,1-3H3,(H,28,32)(H,24,25,26)/t12?,13-,14?,15?,21?/m1/s1
InChIKeyYDFUKVDRZAXTTH-IRBIIGBBSA-N
MW457.58 g/mol
LogP3.55
Rot. Bonds7

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

3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-(1-hydroxyethyl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one (PubChem CID 134819622) has the molecular formula C23H35N7O3 and a molecular weight of 457.58 g/mol. Its IUPAC name is 3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-(1-hydroxyethyl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one.

Molecular Properties

Compound Name3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-(1-hydroxyethyl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one
PubChem CID134819622
Molecular FormulaC23H35N7O3
Molecular Weight457.58 g/mol
Exact Mass457.28
IUPAC Name3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-(1-hydroxyethyl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one
SMILESCC1CCC(Cn2c(C(C)O)nc3nc(C4NOC(=O)N4)nc(N[C@H](C)C4CCC4)c32)CC1
InChIInChI=1S/C23H35N7O3/c1-12-7-9-15(10-8-12)11-30-17-18(24-13(2)16-5-4-6-16)25-20(21-28-23(32)33-29-21)26-19(17)27-22(30)14(3)31/h12-16,21,29,31H,4-11H2,1-3H3,(H,28,32)(H,24,25,26)/t12?,13-,14?,15?,21?/m1/s1
InChIKeyYDFUKVDRZAXTTH-IRBIIGBBSA-N
XLogP3.55
TPSA126.22 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.58
LogP ≤ 53.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-(1-hydroxyethyl)-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]-8-(1-fluorocyclobutyl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one
CID 134819660
3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-(1,4-oxazepan-4-yl)purin-2-yl]-1,2,4-oxadiazolidin-5-one
CID 134819409
3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[1-(1,3-thiazol-4-yl)ethylamino]purin-2-yl]-1,2,4-oxadiazolidin-5-one
CID 134819396
3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[1-(3-methyl-1,2,4-oxadiazol-5-yl)ethylamino]purin-2-yl]-1,2,4-oxadiazolidin-5-one
CID 134819398
3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-[1-(3-fluorophenyl)-1-hydroxyethyl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one
CID 134819635
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-[1-(4-methylcyclohexyl)ethyl]-8-[(3R)-3-methylmorpholin-4-yl]purin-2-yl]-1,2,4-oxadiazolidin-5-one
CID 134819573
3-[6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-ethylcyclohex-3-en-1-yl)methyl]-8-(4-propan-2-yl-2-pyridinyl)purin-2-yl]-1,2,4-oxadiazolidin-5-one
CID 134819570
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-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
6-[[(1R)-1-cyclobutylethyl]amino]-8-cyclohexyl-7-[(4-methylcyclohexyl)methyl]purine-2-carboxamide
CID 118558833

Frequently Asked Questions

What is the IUPAC name of 3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-(1-hydroxyethyl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one?
The IUPAC name of 3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-(1-hydroxyethyl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one (CID 134819622) is 3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-(1-hydroxyethyl)-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-(1-hydroxyethyl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one?
The canonical SMILES for 3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-(1-hydroxyethyl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one is CC1CCC(Cn2c(C(C)O)nc3nc(C4NOC(=O)N4)nc(N[C@H](C)C4CCC4)c32)CC1.
What is the InChIKey of 3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-(1-hydroxyethyl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one?
The InChIKey is YDFUKVDRZAXTTH-IRBIIGBBSA-N. The full InChI is InChI=1S/C23H35N7O3/c1-12-7-9-15(10-8-12)11-30-17-18(24-13(2)16-5-4-6-16)25-20(21-28-23(32)33-29-21)26-19(17)27-22(30)14(3)31/h12-16,21,29,31H,4-11H2,1-3H3,(H,28,32)(H,24,25,26)/t12?,13-,14?,15?,21?/m1/s1.
What are the key properties of 3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-(1-hydroxyethyl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one?
3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-(1-hydroxyethyl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one has a molecular weight of 457.58 g/mol, XLogP of 3.55, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[(1R)-1-cyclobutylethyl]amino]-8-(1-hydroxyethyl)-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-1,2,4-oxadiazolidin-5-one is sourced from PubChem (CID 134819622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).