ethyl 2-[6-(cyclohexylamino)-2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetate

C33H46N6O4 — CID 56595796

IUPACethyl 2-[6-(cyclohexylamino)-2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetate
SMILESCCOC(=O)Cn1cnc2c(NC3CCCCC3)nc(N(Cc3ccc(C4CCCCC4)cc3)C(=O)OC(C)(C)C)nc21
InChIInChI=1S/C33H46N6O4/c1-5-42-27(40)21-38-22-34-28-29(35-26-14-10-7-11-15-26)36-31(37-30(28)38)39(32(41)43-33(2,3)4)20-23-16-18-25(19-17-23)24-12-8-6-9-13-24/h16-19,22,24,26H,5-15,20-21H2,1-4H3,(H,35,36,37)
InChIKeyFHEAWFVNGLSRNM-UHFFFAOYSA-N
MW590.77 g/mol
LogP7.12
Rot. Bonds9

About ethyl 2-[6-(cyclohexylamino)-2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetate

ethyl 2-[6-(cyclohexylamino)-2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetate (PubChem CID 56595796) has the molecular formula C33H46N6O4 and a molecular weight of 590.77 g/mol. Its IUPAC name is ethyl 2-[6-(cyclohexylamino)-2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-(cyclohexylamino)-2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetate
PubChem CID56595796
Molecular FormulaC33H46N6O4
Molecular Weight590.77 g/mol
Exact Mass590.36
IUPAC Nameethyl 2-[6-(cyclohexylamino)-2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetate
SMILESCCOC(=O)Cn1cnc2c(NC3CCCCC3)nc(N(Cc3ccc(C4CCCCC4)cc3)C(=O)OC(C)(C)C)nc21
InChIInChI=1S/C33H46N6O4/c1-5-42-27(40)21-38-22-34-28-29(35-26-14-10-7-11-15-26)36-31(37-30(28)38)39(32(41)43-33(2,3)4)20-23-16-18-25(19-17-23)24-12-8-6-9-13-24/h16-19,22,24,26H,5-15,20-21H2,1-4H3,(H,35,36,37)
InChIKeyFHEAWFVNGLSRNM-UHFFFAOYSA-N
XLogP7.12
TPSA111.47 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.77
LogP ≤ 57.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-(cyclohexylamino)-2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetate?
The IUPAC name of ethyl 2-[6-(cyclohexylamino)-2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetate (CID 56595796) is ethyl 2-[6-(cyclohexylamino)-2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetate.
What is the SMILES notation for ethyl 2-[6-(cyclohexylamino)-2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetate?
The canonical SMILES for ethyl 2-[6-(cyclohexylamino)-2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetate is CCOC(=O)Cn1cnc2c(NC3CCCCC3)nc(N(Cc3ccc(C4CCCCC4)cc3)C(=O)OC(C)(C)C)nc21.
What is the InChIKey of ethyl 2-[6-(cyclohexylamino)-2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetate?
The InChIKey is FHEAWFVNGLSRNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H46N6O4/c1-5-42-27(40)21-38-22-34-28-29(35-26-14-10-7-11-15-26)36-31(37-30(28)38)39(32(41)43-33(2,3)4)20-23-16-18-25(19-17-23)24-12-8-6-9-13-24/h16-19,22,24,26H,5-15,20-21H2,1-4H3,(H,35,36,37).
What are the key properties of ethyl 2-[6-(cyclohexylamino)-2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetate?
ethyl 2-[6-(cyclohexylamino)-2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetate has a molecular weight of 590.77 g/mol, XLogP of 7.12, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-(cyclohexylamino)-2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetate is sourced from PubChem (CID 56595796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).