ethyl 2-[6-(benzylamino)-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate;ethyl 2-[6-chloro-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate;ethyl 2-(6-chloro-2-methylpurin-9-yl)acetate;ethyl 2-[6-morpholin-4-yl-2-(pentanoylamino)purin-9-yl]acetate

C79H93Cl2N21O12 — CID 157135332

IUPACethyl 2-[6-(benzylamino)-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate;ethyl 2-[6-chloro-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate;ethyl 2-(6-chloro-2-methylpurin-9-yl)acetate;ethyl 2-[6-morpholin-4-yl-2-(pentanoylamino)purin-9-yl]acetate
SMILESCCCCC(=O)Nc1nc(N2CCOCC2)c2ncn(CC(=O)OCC)c2n1.CCOC(=O)Cn1cnc2c(Cl)nc(C)nc21.CCOC(=O)Cn1cnc2c(Cl)nc(NC(=O)c3ccc(C4CCCCC4)cc3)nc21.CCOC(=O)Cn1cnc2c(NCc3ccccc3)nc(NC(=O)c3ccc(C4CCCCC4)cc3)nc21
InChIInChI=1S/C29H32N6O3.C22H24ClN5O3.C18H26N6O4.C10H11ClN4O2/c1-2-38-24(36)18-35-19-31-25-26(30-17-20-9-5-3-6-10-20)32-29(33-27(25)35)34-28(37)23-15-13-22(14-16-23)21-11-7-4-8-12-21;1-2-31-17(29)12-28-13-24-18-19(23)25-22(26-20(18)28)27-21(30)16-10-8-15(9-11-16)14-6-4-3-5-7-14;1-3-5-6-13(25)20-18-21-16(23-7-9-27-10-8-23)15-17(22-18)24(12-19-15)11-14(26)28-4-2;1-3-17-7(16)4-15-5-12-8-9(11)13-6(2)14-10(8)15/h3,5-6,9-10,13-16,19,21H,2,4,7-8,11-12,17-18H2,1H3,(H2,30,32,33,34,37);8-11,13-14H,2-7,12H2,1H3,(H,25,26,27,30);12H,3-11H2,1-2H3,(H,20,21,22,25);5H,3-4H2,1-2H3
InChIKeyAJOCHYJGKKOCEG-UHFFFAOYSA-N
MW1599.65 g/mol
LogP12.35
Rot. Bonds26

About ethyl 2-[6-(benzylamino)-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate;ethyl 2-[6-chloro-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate;ethyl 2-(6-chloro-2-methylpurin-9-yl)acetate;ethyl 2-[6-morpholin-4-yl-2-(pentanoylamino)purin-9-yl]acetate

ethyl 2-[6-(benzylamino)-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate;ethyl 2-[6-chloro-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate;ethyl 2-(6-chloro-2-methylpurin-9-yl)acetate;ethyl 2-[6-morpholin-4-yl-2-(pentanoylamino)purin-9-yl]acetate (PubChem CID 157135332) has the molecular formula C79H93Cl2N21O12 and a molecular weight of 1599.65 g/mol. Its IUPAC name is ethyl 2-[6-(benzylamino)-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate;ethyl 2-[6-chloro-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate;ethyl 2-(6-chloro-2-methylpurin-9-yl)acetate;ethyl 2-[6-morpholin-4-yl-2-(pentanoylamino)purin-9-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-(benzylamino)-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate;ethyl 2-[6-chloro-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate;ethyl 2-(6-chloro-2-methylpurin-9-yl)acetate;ethyl 2-[6-morpholin-4-yl-2-(pentanoylamino)purin-9-yl]acetate
PubChem CID157135332
Molecular FormulaC79H93Cl2N21O12
Molecular Weight1599.65 g/mol
Exact Mass1597.67
IUPAC Nameethyl 2-[6-(benzylamino)-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate;ethyl 2-[6-chloro-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate;ethyl 2-(6-chloro-2-methylpurin-9-yl)acetate;ethyl 2-[6-morpholin-4-yl-2-(pentanoylamino)purin-9-yl]acetate
SMILESCCCCC(=O)Nc1nc(N2CCOCC2)c2ncn(CC(=O)OCC)c2n1.CCOC(=O)Cn1cnc2c(Cl)nc(C)nc21.CCOC(=O)Cn1cnc2c(Cl)nc(NC(=O)c3ccc(C4CCCCC4)cc3)nc21.CCOC(=O)Cn1cnc2c(NCc3ccccc3)nc(NC(=O)c3ccc(C4CCCCC4)cc3)nc21
InChIInChI=1S/C29H32N6O3.C22H24ClN5O3.C18H26N6O4.C10H11ClN4O2/c1-2-38-24(36)18-35-19-31-25-26(30-17-20-9-5-3-6-10-20)32-29(33-27(25)35)34-28(37)23-15-13-22(14-16-23)21-11-7-4-8-12-21;1-2-31-17(29)12-28-13-24-18-19(23)25-22(26-20(18)28)27-21(30)16-10-8-15(9-11-16)14-6-4-3-5-7-14;1-3-5-6-13(25)20-18-21-16(23-7-9-27-10-8-23)15-17(22-18)24(12-19-15)11-14(26)28-4-2;1-3-17-7(16)4-15-5-12-8-9(11)13-6(2)14-10(8)15/h3,5-6,9-10,13-16,19,21H,2,4,7-8,11-12,17-18H2,1H3,(H2,30,32,33,34,37);8-11,13-14H,2-7,12H2,1H3,(H,25,26,27,30);12H,3-11H2,1-2H3,(H,20,21,22,25);5H,3-4H2,1-2H3
InChIKeyAJOCHYJGKKOCEG-UHFFFAOYSA-N
XLogP12.35
TPSA391.40 Ų
H-Bond Donors4
H-Bond Acceptors30
Rotatable Bonds26
Heavy Atoms114
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001599.65
LogP ≤ 512.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze ethyl 2-[6-(benzylamino)-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate;ethyl 2-[6-chloro-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate;ethyl 2-(6-chloro-2-methylpurin-9-yl)acetate;ethyl 2-[6-morpholin-4-yl-2-(pentanoylamino)purin-9-yl]acetate with MolForge

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Related Compounds

Ethyl 2-[2-[(4-cyclohexylbenzoyl)amino]-6-morpholin-4-ylpurin-9-yl]acetate
CID 70652493
Ethyl 2-[6-chloro-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate
CID 87277754
Ethyl 2-[6-chloro-2-[(4-hexan-3-ylbenzoyl)amino]purin-9-yl]acetate
CID 88875766
Ethyl 2-[2-[(4-butan-2-ylbenzoyl)amino]-6-chloropurin-9-yl]acetate
CID 123512932
2-[6-[Benzyl(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(3-methylbutylamino)purin-9-yl]acetic acid;2-[2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]-6-morpholin-4-ylpurin-9-yl]acetic acid
CID 157151292
2-[6-Anilino-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetic acid;2-[6-(benzylamino)-2-(pentylamino)purin-9-yl]acetic acid;2-[6-[benzyl(methyl)amino]-2-[(4-cyclohexylphenyl)methylamino]purin-9-yl]acetic acid;2-[6-morpholin-4-yl-2-(pentylamino)purin-9-yl]acetic acid
CID 157196134
2-[2-[(4-Cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(propylamino)purin-9-yl]acetic acid;ethyl 2-(2-amino-6-chloropurin-9-yl)acetate;ethyl 2-[6-chloro-2-[(4-hexan-3-ylbenzoyl)amino]purin-9-yl]acetate;ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(3-methylbutylamino)purin-9-yl]acetate
CID 157232836
tert-butyl N-(6-chloro-7H-purin-2-yl)carbamate;ethyl 2-[6-chloro-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate;ethyl 2-[6-chloro-2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetate;ethyl 2-[6-chloro-2-[(2-methylpropan-2-yl)oxycarbonylamino]purin-9-yl]acetate;ethyl 2-[6-chloro-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetate
CID 157293616
[(2R)-2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]butyl] 2-amino-3-methylbutanoate;2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]butyl 2-amino-3-methylbutanoate;[(2R)-2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]butyl] 2-amino-4-methylpentanoate;2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]butyl 2-amino-4-methylpentanoate
CID 157295717
[(2S)-2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]butyl] 2-amino-3-methylbutanoate;[(2R)-2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]butyl] 2-amino-3-methylbutanoate;[(2S)-2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]butyl] 2-amino-4-methylpentanoate;[(2R)-2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]butyl] 2-amino-4-methylpentanoate
CID 157295718
[(2R)-2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]butyl] 2-amino-3-methylbutanoate;2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]butyl 2-amino-3-methylbutanoate;[(2S)-2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]butyl] 2-amino-4-methylpentanoate;[(2R)-2-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]butyl] 2-amino-4-methylpentanoate
CID 157295719
Methyl 2-[2-(cyclohexanecarbonylamino)-6-methylpurin-9-yl]acetate;methyl 2-[2-[(4-cyclohexylbenzoyl)amino]-6-methylpurin-9-yl]acetate;methyl 2-[6-methyl-2-(pentanoylamino)purin-9-yl]acetate
CID 157344172

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-(benzylamino)-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate;ethyl 2-[6-chloro-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate;ethyl 2-(6-chloro-2-methylpurin-9-yl)acetate;ethyl 2-[6-morpholin-4-yl-2-(pentanoylamino)purin-9-yl]acetate?
The IUPAC name of ethyl 2-[6-(benzylamino)-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate;ethyl 2-[6-chloro-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate;ethyl 2-(6-chloro-2-methylpurin-9-yl)acetate;ethyl 2-[6-morpholin-4-yl-2-(pentanoylamino)purin-9-yl]acetate (CID 157135332) is ethyl 2-[6-(benzylamino)-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate;ethyl 2-[6-chloro-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate;ethyl 2-(6-chloro-2-methylpurin-9-yl)acetate;ethyl 2-[6-morpholin-4-yl-2-(pentanoylamino)purin-9-yl]acetate.
What is the SMILES notation for ethyl 2-[6-(benzylamino)-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate;ethyl 2-[6-chloro-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate;ethyl 2-(6-chloro-2-methylpurin-9-yl)acetate;ethyl 2-[6-morpholin-4-yl-2-(pentanoylamino)purin-9-yl]acetate?
The canonical SMILES for ethyl 2-[6-(benzylamino)-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate;ethyl 2-[6-chloro-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate;ethyl 2-(6-chloro-2-methylpurin-9-yl)acetate;ethyl 2-[6-morpholin-4-yl-2-(pentanoylamino)purin-9-yl]acetate is CCCCC(=O)Nc1nc(N2CCOCC2)c2ncn(CC(=O)OCC)c2n1.CCOC(=O)Cn1cnc2c(Cl)nc(C)nc21.CCOC(=O)Cn1cnc2c(Cl)nc(NC(=O)c3ccc(C4CCCCC4)cc3)nc21.CCOC(=O)Cn1cnc2c(NCc3ccccc3)nc(NC(=O)c3ccc(C4CCCCC4)cc3)nc21.
What is the InChIKey of ethyl 2-[6-(benzylamino)-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate;ethyl 2-[6-chloro-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate;ethyl 2-(6-chloro-2-methylpurin-9-yl)acetate;ethyl 2-[6-morpholin-4-yl-2-(pentanoylamino)purin-9-yl]acetate?
The InChIKey is AJOCHYJGKKOCEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6O3.C22H24ClN5O3.C18H26N6O4.C10H11ClN4O2/c1-2-38-24(36)18-35-19-31-25-26(30-17-20-9-5-3-6-10-20)32-29(33-27(25)35)34-28(37)23-15-13-22(14-16-23)21-11-7-4-8-12-21;1-2-31-17(29)12-28-13-24-18-19(23)25-22(26-20(18)28)27-21(30)16-10-8-15(9-11-16)14-6-4-3-5-7-14;1-3-5-6-13(25)20-18-21-16(23-7-9-27-10-8-23)15-17(22-18)24(12-19-15)11-14(26)28-4-2;1-3-17-7(16)4-15-5-12-8-9(11)13-6(2)14-10(8)15/h3,5-6,9-10,13-16,19,21H,2,4,7-8,11-12,17-18H2,1H3,(H2,30,32,33,34,37);8-11,13-14H,2-7,12H2,1H3,(H,25,26,27,30);12H,3-11H2,1-2H3,(H,20,21,22,25);5H,3-4H2,1-2H3.
What are the key properties of ethyl 2-[6-(benzylamino)-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate;ethyl 2-[6-chloro-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate;ethyl 2-(6-chloro-2-methylpurin-9-yl)acetate;ethyl 2-[6-morpholin-4-yl-2-(pentanoylamino)purin-9-yl]acetate?
ethyl 2-[6-(benzylamino)-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate;ethyl 2-[6-chloro-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate;ethyl 2-(6-chloro-2-methylpurin-9-yl)acetate;ethyl 2-[6-morpholin-4-yl-2-(pentanoylamino)purin-9-yl]acetate has a molecular weight of 1599.65 g/mol, XLogP of 12.35, 26 rotatable bonds, 4 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-(benzylamino)-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate;ethyl 2-[6-chloro-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate;ethyl 2-(6-chloro-2-methylpurin-9-yl)acetate;ethyl 2-[6-morpholin-4-yl-2-(pentanoylamino)purin-9-yl]acetate is sourced from PubChem (CID 157135332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).