benzene;N-[(1R)-1-cyclobutylethyl]-7-(cyclohexylmethyl)-2-methylsulfanyl-8-morpholin-4-ylpurin-6-amine;ethane

C33H54N6OS — CID 144678066

IUPACbenzene;N-[(1R)-1-cyclobutylethyl]-7-(cyclohexylmethyl)-2-methylsulfanyl-8-morpholin-4-ylpurin-6-amine;ethane
SMILESCC.CC.CSc1nc(N[C@H](C)C2CCC2)c2c(n1)nc(N1CCOCC1)n2CC1CCCCC1.c1ccccc1
InChIInChI=1S/C23H36N6OS.C6H6.2C2H6/c1-16(18-9-6-10-18)24-20-19-21(26-22(25-20)31-2)27-23(28-11-13-30-14-12-28)29(19)15-17-7-4-3-5-8-17;1-2-4-6-5-3-1;2*1-2/h16-18H,3-15H2,1-2H3,(H,24,25,26);1-6H;2*1-2H3/t16-;;;/m1.../s1
InChIKeyFOCUETQACFVKDS-UFRNLTNDSA-N
MW582.90 g/mol
LogP8.30
Rot. Bonds7

About benzene;N-[(1R)-1-cyclobutylethyl]-7-(cyclohexylmethyl)-2-methylsulfanyl-8-morpholin-4-ylpurin-6-amine;ethane

benzene;N-[(1R)-1-cyclobutylethyl]-7-(cyclohexylmethyl)-2-methylsulfanyl-8-morpholin-4-ylpurin-6-amine;ethane (PubChem CID 144678066) has the molecular formula C33H54N6OS and a molecular weight of 582.90 g/mol. Its IUPAC name is benzene;N-[(1R)-1-cyclobutylethyl]-7-(cyclohexylmethyl)-2-methylsulfanyl-8-morpholin-4-ylpurin-6-amine;ethane.

Molecular Properties

Compound Namebenzene;N-[(1R)-1-cyclobutylethyl]-7-(cyclohexylmethyl)-2-methylsulfanyl-8-morpholin-4-ylpurin-6-amine;ethane
PubChem CID144678066
Molecular FormulaC33H54N6OS
Molecular Weight582.90 g/mol
Exact Mass582.41
IUPAC Namebenzene;N-[(1R)-1-cyclobutylethyl]-7-(cyclohexylmethyl)-2-methylsulfanyl-8-morpholin-4-ylpurin-6-amine;ethane
SMILESCC.CC.CSc1nc(N[C@H](C)C2CCC2)c2c(n1)nc(N1CCOCC1)n2CC1CCCCC1.c1ccccc1
InChIInChI=1S/C23H36N6OS.C6H6.2C2H6/c1-16(18-9-6-10-18)24-20-19-21(26-22(25-20)31-2)27-23(28-11-13-30-14-12-28)29(19)15-17-7-4-3-5-8-17;1-2-4-6-5-3-1;2*1-2/h16-18H,3-15H2,1-2H3,(H,24,25,26);1-6H;2*1-2H3/t16-;;;/m1.../s1
InChIKeyFOCUETQACFVKDS-UFRNLTNDSA-N
XLogP8.30
TPSA68.10 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.90
LogP ≤ 58.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze benzene;N-[(1R)-1-cyclobutylethyl]-7-(cyclohexylmethyl)-2-methylsulfanyl-8-morpholin-4-ylpurin-6-amine;ethane with MolForge

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Related Compounds

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
6-(1-cyclobutylethylamino)-7-(cyclohexylmethyl)-8-(2-cyclohexylpiperidin-1-yl)purine-2-carbaldehyde
CID 134467913
6-N-[(1R)-1-cyclobutylethyl]-2-N-methyl-7-[(4-methylcyclohexyl)methyl]-8-[(3R)-3-phenylmorpholin-4-yl]purine-2,6-diamine
CID 90323180
6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-N-methylsulfanyl-8-[(3R)-3-phenylmorpholin-4-yl]purine-2-carboxamide
CID 90325169
6-[[(1R)-1-cyclobutylethyl]amino]-7-(cyclohexylmethyl)-8-(2-phenylcyclohexen-1-yl)purine-2-carboxylic acid
CID 134467885
6-[[(1R)-1-cyclobutylethyl]amino]-7-[(4-methylcyclohexyl)methyl]-8-[(2R)-2-phenylpiperidin-1-yl]purine-2-carboxylic acid
CID 90325661
7-benzyl-6-(1-cyclobutylethylamino)-8-(2,2-dimethylmorpholin-4-yl)purine-2-carboxylic acid
CID 123636103
6-(1-cyclobutylethylamino)-8-[2-(4-fluorophenyl)piperidin-1-yl]-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid
CID 123786624
6-(1-cyclobutylethylamino)-8-[2-(3-fluorophenyl)pyrrolidin-1-yl]-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid
CID 123887478
6-[[(1R)-1-cyclobutylethyl]amino]-8-[2-(3-methoxyphenyl)piperidin-1-yl]-7-[(4-methylcyclohexyl)methyl]purine-2-carboxylic acid
CID 118558646
[(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-(2,3,4a,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

Frequently Asked Questions

What is the IUPAC name of benzene;N-[(1R)-1-cyclobutylethyl]-7-(cyclohexylmethyl)-2-methylsulfanyl-8-morpholin-4-ylpurin-6-amine;ethane?
The IUPAC name of benzene;N-[(1R)-1-cyclobutylethyl]-7-(cyclohexylmethyl)-2-methylsulfanyl-8-morpholin-4-ylpurin-6-amine;ethane (CID 144678066) is benzene;N-[(1R)-1-cyclobutylethyl]-7-(cyclohexylmethyl)-2-methylsulfanyl-8-morpholin-4-ylpurin-6-amine;ethane.
What is the SMILES notation for benzene;N-[(1R)-1-cyclobutylethyl]-7-(cyclohexylmethyl)-2-methylsulfanyl-8-morpholin-4-ylpurin-6-amine;ethane?
The canonical SMILES for benzene;N-[(1R)-1-cyclobutylethyl]-7-(cyclohexylmethyl)-2-methylsulfanyl-8-morpholin-4-ylpurin-6-amine;ethane is CC.CC.CSc1nc(N[C@H](C)C2CCC2)c2c(n1)nc(N1CCOCC1)n2CC1CCCCC1.c1ccccc1.
What is the InChIKey of benzene;N-[(1R)-1-cyclobutylethyl]-7-(cyclohexylmethyl)-2-methylsulfanyl-8-morpholin-4-ylpurin-6-amine;ethane?
The InChIKey is FOCUETQACFVKDS-UFRNLTNDSA-N. The full InChI is InChI=1S/C23H36N6OS.C6H6.2C2H6/c1-16(18-9-6-10-18)24-20-19-21(26-22(25-20)31-2)27-23(28-11-13-30-14-12-28)29(19)15-17-7-4-3-5-8-17;1-2-4-6-5-3-1;2*1-2/h16-18H,3-15H2,1-2H3,(H,24,25,26);1-6H;2*1-2H3/t16-;;;/m1.../s1.
What are the key properties of benzene;N-[(1R)-1-cyclobutylethyl]-7-(cyclohexylmethyl)-2-methylsulfanyl-8-morpholin-4-ylpurin-6-amine;ethane?
benzene;N-[(1R)-1-cyclobutylethyl]-7-(cyclohexylmethyl)-2-methylsulfanyl-8-morpholin-4-ylpurin-6-amine;ethane has a molecular weight of 582.90 g/mol, XLogP of 8.30, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;N-[(1R)-1-cyclobutylethyl]-7-(cyclohexylmethyl)-2-methylsulfanyl-8-morpholin-4-ylpurin-6-amine;ethane is sourced from PubChem (CID 144678066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).