[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(8-ethylpurin-7-yl)acetate;[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(8-ethylpurin-9-yl)acetate

C38H56N8O4 — CID 162144974

IUPAC[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(8-ethylpurin-7-yl)acetate;[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(8-ethylpurin-9-yl)acetate
SMILESCCc1nc2cncnc2n1CC(=O)OC1C[C@H](C)CCC1C(C)C.CCc1nc2ncncc2n1CC(=O)OC1C[C@H](C)CCC1C(C)C
InChIInChI=1S/2C19H28N4O2/c1-5-17-22-19-15(9-20-11-21-19)23(17)10-18(24)25-16-8-13(4)6-7-14(16)12(2)3;1-5-17-22-15-9-20-11-21-19(15)23(17)10-18(24)25-16-8-13(4)6-7-14(16)12(2)3/h2*9,11-14,16H,5-8,10H2,1-4H3/t2*13-,14?,16?/m11/s1
InChIKeyZKKVZKPRAVASRN-NUZWMAJJSA-N
MW688.92 g/mol
LogP6.79
Rot. Bonds10

About [(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(8-ethylpurin-7-yl)acetate;[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(8-ethylpurin-9-yl)acetate

[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(8-ethylpurin-7-yl)acetate;[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(8-ethylpurin-9-yl)acetate (PubChem CID 162144974) has the molecular formula C38H56N8O4 and a molecular weight of 688.92 g/mol. Its IUPAC name is [(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(8-ethylpurin-7-yl)acetate;[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(8-ethylpurin-9-yl)acetate.

Molecular Properties

Compound Name[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(8-ethylpurin-7-yl)acetate;[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(8-ethylpurin-9-yl)acetate
PubChem CID162144974
Molecular FormulaC38H56N8O4
Molecular Weight688.92 g/mol
Exact Mass688.44
IUPAC Name[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(8-ethylpurin-7-yl)acetate;[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(8-ethylpurin-9-yl)acetate
SMILESCCc1nc2cncnc2n1CC(=O)OC1C[C@H](C)CCC1C(C)C.CCc1nc2ncncc2n1CC(=O)OC1C[C@H](C)CCC1C(C)C
InChIInChI=1S/2C19H28N4O2/c1-5-17-22-19-15(9-20-11-21-19)23(17)10-18(24)25-16-8-13(4)6-7-14(16)12(2)3;1-5-17-22-15-9-20-11-21-19(15)23(17)10-18(24)25-16-8-13(4)6-7-14(16)12(2)3/h2*9,11-14,16H,5-8,10H2,1-4H3/t2*13-,14?,16?/m11/s1
InChIKeyZKKVZKPRAVASRN-NUZWMAJJSA-N
XLogP6.79
TPSA139.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500688.92
LogP ≤ 56.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze [(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(8-ethylpurin-7-yl)acetate;[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(8-ethylpurin-9-yl)acetate 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

[(5S)-5-methyl-2-propan-2-ylcyclohexyl] 2-(2-ethylbenzimidazol-1-yl)acetate
CID 129230372
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(2-ethyl-5-methoxybenzimidazol-1-yl)acetate
CID 129230641
[(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(5-bromo-2-ethylbenzimidazol-1-yl)acetate
CID 129231017
[(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[2-(4-tert-butylphenyl)benzimidazol-1-yl]acetate
CID 129230731
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[2-(4-tert-butylphenyl)benzimidazol-1-yl]acetate
CID 129230634
[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-indol-1-ylacetate
CID 101189458
[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(8-chloro-1,3-dimethyl-2,6-dioxopurin-7-yl)acetate
CID 51707886
(5-methyl-2-propan-2-ylcyclohexyl) 2-(4-methylpiperidin-1-yl)acetate
CID 3221410
1-O-[(1S,2S,5S)-5-methyl-2-propan-2-ylcyclohexyl] 4-O-[(1S,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] butanedioate
CID 124925356
bis[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] propanedioate
CID 14226058
(5-methyl-2-propan-2-ylcyclohexyl) 2-piperidin-1-ylacetate
CID 3092154
[(1R,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-[2-(4-nitrophenyl)benzimidazol-1-yl]acetate
CID 129230703

Frequently Asked Questions

What is the IUPAC name of [(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(8-ethylpurin-7-yl)acetate;[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(8-ethylpurin-9-yl)acetate?
The IUPAC name of [(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(8-ethylpurin-7-yl)acetate;[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(8-ethylpurin-9-yl)acetate (CID 162144974) is [(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(8-ethylpurin-7-yl)acetate;[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(8-ethylpurin-9-yl)acetate.
What is the SMILES notation for [(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(8-ethylpurin-7-yl)acetate;[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(8-ethylpurin-9-yl)acetate?
The canonical SMILES for [(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(8-ethylpurin-7-yl)acetate;[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(8-ethylpurin-9-yl)acetate is CCc1nc2cncnc2n1CC(=O)OC1C[C@H](C)CCC1C(C)C.CCc1nc2ncncc2n1CC(=O)OC1C[C@H](C)CCC1C(C)C.
What is the InChIKey of [(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(8-ethylpurin-7-yl)acetate;[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(8-ethylpurin-9-yl)acetate?
The InChIKey is ZKKVZKPRAVASRN-NUZWMAJJSA-N. The full InChI is InChI=1S/2C19H28N4O2/c1-5-17-22-19-15(9-20-11-21-19)23(17)10-18(24)25-16-8-13(4)6-7-14(16)12(2)3;1-5-17-22-15-9-20-11-21-19(15)23(17)10-18(24)25-16-8-13(4)6-7-14(16)12(2)3/h2*9,11-14,16H,5-8,10H2,1-4H3/t2*13-,14?,16?/m11/s1.
What are the key properties of [(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(8-ethylpurin-7-yl)acetate;[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(8-ethylpurin-9-yl)acetate?
[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(8-ethylpurin-7-yl)acetate;[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(8-ethylpurin-9-yl)acetate has a molecular weight of 688.92 g/mol, XLogP of 6.79, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(8-ethylpurin-7-yl)acetate;[(2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] 2-(8-ethylpurin-9-yl)acetate is sourced from PubChem (CID 162144974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).