ethyl 2-[6-chloro-2-[(4-cyclohexylbenzoyl)-[(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;ethyl 2-(6-chloro-2-methylpurin-9-yl)acetate;ethyl 2-(2-methyl-6-morpholin-4-ylpurin-9-yl)acetate;methane

C85H112Cl4N24O18 — CID 160759633

About ethyl 2-[6-chloro-2-[(4-cyclohexylbenzoyl)-[(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;ethyl 2-(6-chloro-2-methylpurin-9-yl)acetate;ethyl 2-(2-methyl-6-morpholin-4-ylpurin-9-yl)acetate;methane

ethyl 2-[6-chloro-2-[(4-cyclohexylbenzoyl)-[(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;ethyl 2-(6-chloro-2-methylpurin-9-yl)acetate;ethyl 2-(2-methyl-6-morpholin-4-ylpurin-9-yl)acetate;methane (PubChem CID 160759633) has the molecular formula C85H112Cl4N24O18 and a molecular weight of 1899.79 g/mol. Its IUPAC name is ethyl 2-[6-chloro-2-[(4-cyclohexylbenzoyl)-[(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;ethyl 2-(6-chloro-2-methylpurin-9-yl)acetate;ethyl 2-(2-methyl-6-morpholin-4-ylpurin-9-yl)acetate;methane.

Molecular Properties

• Compound Name: ethyl 2-[6-chloro-2-[(4-cyclohexylbenzoyl)-[(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;ethyl 2-(6-chloro-2-methylpurin-9-yl)acetate;ethyl 2-(2-methyl-6-morpholin-4-ylpurin-9-yl)acetate;methane
• PubChem CID: 160759633
• Molecular Formula: C85H112Cl4N24O18
• Molecular Weight: 1899.79 g/mol
• Exact Mass: 1896.73
• IUPAC Name: ethyl 2-[6-chloro-2-[(4-cyclohexylbenzoyl)-[(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;ethyl 2-(6-chloro-2-methylpurin-9-yl)acetate;ethyl 2-(2-methyl-6-morpholin-4-ylpurin-9-yl)acetate;methane
• SMILES: C.CCCCCN(C(=O)OC(C)(C)C)c1nc(Cl)c2ncn(CC(=O)OCC)c2n1.CCOC(=O)Cn1cnc2c(Cl)nc(C)nc21.CCOC(=O)Cn1cnc2c(Cl)nc(N(C(=O)OC(C)(C)C)C(=O)c3ccc(C4CCCCC4)cc3)nc21.CCOC(=O)Cn1cnc2c(Cl)nc(NC(=O)OC(C)(C)C)nc21.CCOC(=O)Cn1cnc2c(N3CCOCC3)nc(C)nc21
• InChI: InChI=1S/C27H32ClN5O5.C19H28ClN5O4.C14H18ClN5O4.C14H19N5O3.C10H11ClN4O2.CH4/c1-5-37-20(34)15-32-16-29-21-22(28)30-25(31-23(21)32)33(26(36)38-27(2,3)4)24(35)19-13-11-18(12-14-19)17-9-7-6-8-10-17;1-6-8-9-10-25(18(27)29-19(3,4)5)17-22-15(20)14-16(23-17)24(12-21-14)11-13(26)28-7-2;1-5-23-8(21)6-20-7-16-9-10(15)17-12(18-11(9)20)19-13(22)24-14(2,3)4;1-3-22-11(20)8-19-9-15-12-13(16-10(2)17-14(12)19)18-4-6-21-7-5-18;1-3-17-7(16)4-15-5-12-8-9(11)13-6(2)14-10(8)15;/h11-14,16-17H,5-10,15H2,1-4H3;12H,6-11H2,1-5H3;7H,5-6H2,1-4H3,(H,17,18,19,22);9H,3-8H2,1-2H3;5H,3-4H2,1-2H3;1H4
• InChIKey: RXWTWOYZOGXTBU-UHFFFAOYSA-N
• XLogP: 14.56
• TPSA: 476.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 39
• Rotatable Bonds: 25
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1899.79
LogP ≤ 5	14.56
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-chloro-2-[(4-cyclohexylbenzoyl)-[(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;ethyl 2-(6-chloro-2-methylpurin-9-yl)acetate;ethyl 2-(2-methyl-6-morpholin-4-ylpurin-9-yl)acetate;methane?

The IUPAC name of ethyl 2-[6-chloro-2-[(4-cyclohexylbenzoyl)-[(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;ethyl 2-(6-chloro-2-methylpurin-9-yl)acetate;ethyl 2-(2-methyl-6-morpholin-4-ylpurin-9-yl)acetate;methane (CID 160759633) is ethyl 2-[6-chloro-2-[(4-cyclohexylbenzoyl)-[(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;ethyl 2-(6-chloro-2-methylpurin-9-yl)acetate;ethyl 2-(2-methyl-6-morpholin-4-ylpurin-9-yl)acetate;methane.

What is the SMILES notation for ethyl 2-[6-chloro-2-[(4-cyclohexylbenzoyl)-[(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;ethyl 2-(6-chloro-2-methylpurin-9-yl)acetate;ethyl 2-(2-methyl-6-morpholin-4-ylpurin-9-yl)acetate;methane?

The canonical SMILES for ethyl 2-[6-chloro-2-[(4-cyclohexylbenzoyl)-[(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;ethyl 2-(6-chloro-2-methylpurin-9-yl)acetate;ethyl 2-(2-methyl-6-morpholin-4-ylpurin-9-yl)acetate;methane is C.CCCCCN(C(=O)OC(C)(C)C)c1nc(Cl)c2ncn(CC(=O)OCC)c2n1.CCOC(=O)Cn1cnc2c(Cl)nc(C)nc21.CCOC(=O)Cn1cnc2c(Cl)nc(N(C(=O)OC(C)(C)C)C(=O)c3ccc(C4CCCCC4)cc3)nc21.CCOC(=O)Cn1cnc2c(Cl)nc(NC(=O)OC(C)(C)C)nc21.CCOC(=O)Cn1cnc2c(N3CCOCC3)nc(C)nc21.

What is the InChIKey of ethyl 2-[6-chloro-2-[(4-cyclohexylbenzoyl)-[(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;ethyl 2-(6-chloro-2-methylpurin-9-yl)acetate;ethyl 2-(2-methyl-6-morpholin-4-ylpurin-9-yl)acetate;methane?

The InChIKey is RXWTWOYZOGXTBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClN5O5.C19H28ClN5O4.C14H18ClN5O4.C14H19N5O3.C10H11ClN4O2.CH4/c1-5-37-20(34)15-32-16-29-21-22(28)30-25(31-23(21)32)33(26(36)38-27(2,3)4)24(35)19-13-11-18(12-14-19)17-9-7-6-8-10-17;1-6-8-9-10-25(18(27)29-19(3,4)5)17-22-15(20)14-16(23-17)24(12-21-14)11-13(26)28-7-2;1-5-23-8(21)6-20-7-16-9-10(15)17-12(18-11(9)20)19-13(22)24-14(2,3)4;1-3-22-11(20)8-19-9-15-12-13(16-10(2)17-14(12)19)18-4-6-21-7-5-18;1-3-17-7(16)4-15-5-12-8-9(11)13-6(2)14-10(8)15;/h11-14,16-17H,5-10,15H2,1-4H3;12H,6-11H2,1-5H3;7H,5-6H2,1-4H3,(H,17,18,19,22);9H,3-8H2,1-2H3;5H,3-4H2,1-2H3;1H4.

What are the key properties of ethyl 2-[6-chloro-2-[(4-cyclohexylbenzoyl)-[(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;ethyl 2-(6-chloro-2-methylpurin-9-yl)acetate;ethyl 2-(2-methyl-6-morpholin-4-ylpurin-9-yl)acetate;methane?

ethyl 2-[6-chloro-2-[(4-cyclohexylbenzoyl)-[(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;ethyl 2-(6-chloro-2-methylpurin-9-yl)acetate;ethyl 2-(2-methyl-6-morpholin-4-ylpurin-9-yl)acetate;methane has a molecular weight of 1899.79 g/mol, XLogP of 14.56, 25 rotatable bonds, 1 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[6-chloro-2-[(4-cyclohexylbenzoyl)-[(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;ethyl 2-(6-chloro-2-methylpurin-9-yl)acetate;ethyl 2-(2-methyl-6-morpholin-4-ylpurin-9-yl)acetate;methane is sourced from PubChem (CID 160759633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).