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

C27H39N9O3 — CID 136632768

IUPAC3-[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
SMILESCC1CCC(Cn2c(N3CC(=O)N(C)C[C@H]3C)nc3nc(-c4noc(=O)[nH]4)nc(N[C@H](C)C4CCC4)c32)CC1
InChIInChI=1S/C27H39N9O3/c1-15-8-10-18(11-9-15)13-36-21-22(28-17(3)19-6-5-7-19)29-24(25-32-27(38)39-33-25)30-23(21)31-26(36)35-14-20(37)34(4)12-16(35)2/h15-19H,5-14H2,1-4H3,(H,28,29,30)(H,32,33,38)/t15?,16-,17-,18?/m1/s1
InChIKeyLUFONTURELJXAA-QLOLRVAOSA-N
MW537.67 g/mol
LogP3.26
Rot. Bonds7

About 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

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 (PubChem CID 136632768) has the molecular formula C27H39N9O3 and a molecular weight of 537.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID136632768
Molecular FormulaC27H39N9O3
Molecular Weight537.67 g/mol
Exact Mass537.32
IUPAC Name3-[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
SMILESCC1CCC(Cn2c(N3CC(=O)N(C)C[C@H]3C)nc3nc(-c4noc(=O)[nH]4)nc(N[C@H](C)C4CCC4)c32)CC1
InChIInChI=1S/C27H39N9O3/c1-15-8-10-18(11-9-15)13-36-21-22(28-17(3)19-6-5-7-19)29-24(25-32-27(38)39-33-25)30-23(21)31-26(36)35-14-20(37)34(4)12-16(35)2/h15-19H,5-14H2,1-4H3,(H,28,29,30)(H,32,33,38)/t15?,16-,17-,18?/m1/s1
InChIKeyLUFONTURELJXAA-QLOLRVAOSA-N
XLogP3.26
TPSA138.07 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.67
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-[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-[2-(2,2-dimethylpropyl)pyrrolidin-1-yl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one
CID 136632590
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-[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]-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-[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
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
[(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-[6-(1-cyclobutylethylamino)-7-[(4-ethynylcyclohexyl)methyl]-8-[(4-methyl-1,2,5-oxadiazol-3-yl)methylamino]purin-2-yl]-4H-1,2,4-oxadiazol-5-one
CID 137092451

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1CCC(Cn2c(N3CC(=O)N(C)C[C@H]3C)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-[(2R)-2,4-dimethyl-5-oxopiperazin-1-yl]-7-[(4-methylcyclohexyl)methyl]purin-2-yl]-4H-1,2,4-oxadiazol-5-one?
The InChIKey is LUFONTURELJXAA-QLOLRVAOSA-N. The full InChI is InChI=1S/C27H39N9O3/c1-15-8-10-18(11-9-15)13-36-21-22(28-17(3)19-6-5-7-19)29-24(25-32-27(38)39-33-25)30-23(21)31-26(36)35-14-20(37)34(4)12-16(35)2/h15-19H,5-14H2,1-4H3,(H,28,29,30)(H,32,33,38)/t15?,16-,17-,18?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 537.67 g/mol, XLogP of 3.26, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 136632768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).