ethyl 2-(2-amino-6-chloropurin-9-yl)acetate;ethyl 2-(2-amino-6-morpholin-4-ylpurin-9-yl)acetate;ethyl 2-[6-(butylamino)-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate;ethyl 2-[2-(cyclohexanecarbonylamino)-6-morpholin-4-ylpurin-9-yl]acetate;ethyl 2-[2-[(4-cyclohexylbenzoyl)amino]-6-morpholin-4-ylpurin-9-yl]acetate

C94H122ClN29O16 — CID 161195178

About ethyl 2-(2-amino-6-chloropurin-9-yl)acetate;ethyl 2-(2-amino-6-morpholin-4-ylpurin-9-yl)acetate;ethyl 2-[6-(butylamino)-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate;ethyl 2-[2-(cyclohexanecarbonylamino)-6-morpholin-4-ylpurin-9-yl]acetate;ethyl 2-[2-[(4-cyclohexylbenzoyl)amino]-6-morpholin-4-ylpurin-9-yl]acetate

ethyl 2-(2-amino-6-chloropurin-9-yl)acetate;ethyl 2-(2-amino-6-morpholin-4-ylpurin-9-yl)acetate;ethyl 2-[6-(butylamino)-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate;ethyl 2-[2-(cyclohexanecarbonylamino)-6-morpholin-4-ylpurin-9-yl]acetate;ethyl 2-[2-[(4-cyclohexylbenzoyl)amino]-6-morpholin-4-ylpurin-9-yl]acetate (PubChem CID 161195178) has the molecular formula C94H122ClN29O16 and a molecular weight of 1949.65 g/mol. Its IUPAC name is ethyl 2-(2-amino-6-chloropurin-9-yl)acetate;ethyl 2-(2-amino-6-morpholin-4-ylpurin-9-yl)acetate;ethyl 2-[6-(butylamino)-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate;ethyl 2-[2-(cyclohexanecarbonylamino)-6-morpholin-4-ylpurin-9-yl]acetate;ethyl 2-[2-[(4-cyclohexylbenzoyl)amino]-6-morpholin-4-ylpurin-9-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-(2-amino-6-chloropurin-9-yl)acetate;ethyl 2-(2-amino-6-morpholin-4-ylpurin-9-yl)acetate;ethyl 2-[6-(butylamino)-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate;ethyl 2-[2-(cyclohexanecarbonylamino)-6-morpholin-4-ylpurin-9-yl]acetate;ethyl 2-[2-[(4-cyclohexylbenzoyl)amino]-6-morpholin-4-ylpurin-9-yl]acetate
• PubChem CID: 161195178
• Molecular Formula: C94H122ClN29O16
• Molecular Weight: 1949.65 g/mol
• Exact Mass: 1947.93
• IUPAC Name: ethyl 2-(2-amino-6-chloropurin-9-yl)acetate;ethyl 2-(2-amino-6-morpholin-4-ylpurin-9-yl)acetate;ethyl 2-[6-(butylamino)-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate;ethyl 2-[2-(cyclohexanecarbonylamino)-6-morpholin-4-ylpurin-9-yl]acetate;ethyl 2-[2-[(4-cyclohexylbenzoyl)amino]-6-morpholin-4-ylpurin-9-yl]acetate
• SMILES: CCCCNc1nc(NC(=O)c2ccc(C3CCCCC3)cc2)nc2c1ncn2CC(=O)OCC.CCOC(=O)Cn1cnc2c(Cl)nc(N)nc21.CCOC(=O)Cn1cnc2c(N3CCOCC3)nc(N)nc21.CCOC(=O)Cn1cnc2c(N3CCOCC3)nc(NC(=O)C3CCCCC3)nc21.CCOC(=O)Cn1cnc2c(N3CCOCC3)nc(NC(=O)c3ccc(C4CCCCC4)cc3)nc21
• InChI: InChI=1S/C26H32N6O4.C26H34N6O3.C20H28N6O4.C13H18N6O3.C9H10ClN5O2/c1-2-36-21(33)16-32-17-27-22-23(31-12-14-35-15-13-31)28-26(29-24(22)32)30-25(34)20-10-8-19(9-11-20)18-6-4-3-5-7-18;1-3-5-15-27-23-22-24(32(17-28-22)16-21(33)35-4-2)30-26(29-23)31-25(34)20-13-11-19(12-14-20)18-9-7-6-8-10-18;1-2-30-15(27)12-26-13-21-16-17(25-8-10-29-11-9-25)22-20(23-18(16)26)24-19(28)14-6-4-3-5-7-14;1-2-22-9(20)7-19-8-15-10-11(16-13(14)17-12(10)19)18-3-5-21-6-4-18;1-2-17-5(16)3-15-4-12-6-7(10)13-9(11)14-8(6)15/h8-11,17-18H,2-7,12-16H2,1H3,(H,28,29,30,34);11-14,17-18H,3-10,15-16H2,1-2H3,(H2,27,29,30,31,34);13-14H,2-12H2,1H3,(H,22,23,24,28);8H,2-7H2,1H3,(H2,14,16,17);4H,2-3H2,1H3,(H2,11,13,14)
• InChIKey: UUFZAMDLBDCSBV-UHFFFAOYSA-N
• XLogP: 10.61
• TPSA: 538.28 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 42
• Rotatable Bonds: 30
• Heavy Atoms: 140
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1949.65
LogP ≤ 5	10.61
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	42

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-(2-amino-6-chloropurin-9-yl)acetate;ethyl 2-(2-amino-6-morpholin-4-ylpurin-9-yl)acetate;ethyl 2-[6-(butylamino)-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate;ethyl 2-[2-(cyclohexanecarbonylamino)-6-morpholin-4-ylpurin-9-yl]acetate;ethyl 2-[2-[(4-cyclohexylbenzoyl)amino]-6-morpholin-4-ylpurin-9-yl]acetate?

The IUPAC name of ethyl 2-(2-amino-6-chloropurin-9-yl)acetate;ethyl 2-(2-amino-6-morpholin-4-ylpurin-9-yl)acetate;ethyl 2-[6-(butylamino)-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate;ethyl 2-[2-(cyclohexanecarbonylamino)-6-morpholin-4-ylpurin-9-yl]acetate;ethyl 2-[2-[(4-cyclohexylbenzoyl)amino]-6-morpholin-4-ylpurin-9-yl]acetate (CID 161195178) is ethyl 2-(2-amino-6-chloropurin-9-yl)acetate;ethyl 2-(2-amino-6-morpholin-4-ylpurin-9-yl)acetate;ethyl 2-[6-(butylamino)-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate;ethyl 2-[2-(cyclohexanecarbonylamino)-6-morpholin-4-ylpurin-9-yl]acetate;ethyl 2-[2-[(4-cyclohexylbenzoyl)amino]-6-morpholin-4-ylpurin-9-yl]acetate.

What is the SMILES notation for ethyl 2-(2-amino-6-chloropurin-9-yl)acetate;ethyl 2-(2-amino-6-morpholin-4-ylpurin-9-yl)acetate;ethyl 2-[6-(butylamino)-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate;ethyl 2-[2-(cyclohexanecarbonylamino)-6-morpholin-4-ylpurin-9-yl]acetate;ethyl 2-[2-[(4-cyclohexylbenzoyl)amino]-6-morpholin-4-ylpurin-9-yl]acetate?

The canonical SMILES for ethyl 2-(2-amino-6-chloropurin-9-yl)acetate;ethyl 2-(2-amino-6-morpholin-4-ylpurin-9-yl)acetate;ethyl 2-[6-(butylamino)-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate;ethyl 2-[2-(cyclohexanecarbonylamino)-6-morpholin-4-ylpurin-9-yl]acetate;ethyl 2-[2-[(4-cyclohexylbenzoyl)amino]-6-morpholin-4-ylpurin-9-yl]acetate is CCCCNc1nc(NC(=O)c2ccc(C3CCCCC3)cc2)nc2c1ncn2CC(=O)OCC.CCOC(=O)Cn1cnc2c(Cl)nc(N)nc21.CCOC(=O)Cn1cnc2c(N3CCOCC3)nc(N)nc21.CCOC(=O)Cn1cnc2c(N3CCOCC3)nc(NC(=O)C3CCCCC3)nc21.CCOC(=O)Cn1cnc2c(N3CCOCC3)nc(NC(=O)c3ccc(C4CCCCC4)cc3)nc21.

What is the InChIKey of ethyl 2-(2-amino-6-chloropurin-9-yl)acetate;ethyl 2-(2-amino-6-morpholin-4-ylpurin-9-yl)acetate;ethyl 2-[6-(butylamino)-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate;ethyl 2-[2-(cyclohexanecarbonylamino)-6-morpholin-4-ylpurin-9-yl]acetate;ethyl 2-[2-[(4-cyclohexylbenzoyl)amino]-6-morpholin-4-ylpurin-9-yl]acetate?

The InChIKey is UUFZAMDLBDCSBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N6O4.C26H34N6O3.C20H28N6O4.C13H18N6O3.C9H10ClN5O2/c1-2-36-21(33)16-32-17-27-22-23(31-12-14-35-15-13-31)28-26(29-24(22)32)30-25(34)20-10-8-19(9-11-20)18-6-4-3-5-7-18;1-3-5-15-27-23-22-24(32(17-28-22)16-21(33)35-4-2)30-26(29-23)31-25(34)20-13-11-19(12-14-20)18-9-7-6-8-10-18;1-2-30-15(27)12-26-13-21-16-17(25-8-10-29-11-9-25)22-20(23-18(16)26)24-19(28)14-6-4-3-5-7-14;1-2-22-9(20)7-19-8-15-10-11(16-13(14)17-12(10)19)18-3-5-21-6-4-18;1-2-17-5(16)3-15-4-12-6-7(10)13-9(11)14-8(6)15/h8-11,17-18H,2-7,12-16H2,1H3,(H,28,29,30,34);11-14,17-18H,3-10,15-16H2,1-2H3,(H2,27,29,30,31,34);13-14H,2-12H2,1H3,(H,22,23,24,28);8H,2-7H2,1H3,(H2,14,16,17);4H,2-3H2,1H3,(H2,11,13,14).

What are the key properties of ethyl 2-(2-amino-6-chloropurin-9-yl)acetate;ethyl 2-(2-amino-6-morpholin-4-ylpurin-9-yl)acetate;ethyl 2-[6-(butylamino)-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate;ethyl 2-[2-(cyclohexanecarbonylamino)-6-morpholin-4-ylpurin-9-yl]acetate;ethyl 2-[2-[(4-cyclohexylbenzoyl)amino]-6-morpholin-4-ylpurin-9-yl]acetate?

ethyl 2-(2-amino-6-chloropurin-9-yl)acetate;ethyl 2-(2-amino-6-morpholin-4-ylpurin-9-yl)acetate;ethyl 2-[6-(butylamino)-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate;ethyl 2-[2-(cyclohexanecarbonylamino)-6-morpholin-4-ylpurin-9-yl]acetate;ethyl 2-[2-[(4-cyclohexylbenzoyl)amino]-6-morpholin-4-ylpurin-9-yl]acetate has a molecular weight of 1949.65 g/mol, XLogP of 10.61, 30 rotatable bonds, 6 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-(2-amino-6-chloropurin-9-yl)acetate;ethyl 2-(2-amino-6-morpholin-4-ylpurin-9-yl)acetate;ethyl 2-[6-(butylamino)-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate;ethyl 2-[2-(cyclohexanecarbonylamino)-6-morpholin-4-ylpurin-9-yl]acetate;ethyl 2-[2-[(4-cyclohexylbenzoyl)amino]-6-morpholin-4-ylpurin-9-yl]acetate is sourced from PubChem (CID 161195178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).