8-[amino(pyridin-2-yl)methyl]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione;tert-butyl 4-chloro-2-(chloromethyl)indole-1-carboxylate;tert-butyl 4-chloro-2-[[3,7-dimethyl-2,6-dioxo-8-(pyridine-2-carbonyl)purin-1-yl]methyl]indole-1-carboxylate;tert-butyl 4-chloro-2-[[8-[(E)-N-hydroxy-C-pyridin-2-ylcarbonimidoyl]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate;N-chlorohydroxylamine;5,6-diamino-1-methylpyrimidine-2,4-dione;3-methyl-8-(pyridine-2-carbonyl)-7H-purine-2,6-dione;3-methyl-8-(pyridin-2-ylmethyl)-7H-purine-2,6-dione;2-pyridin-2-ylacetic acid

C126H123Cl6N37O24 — CID 172965632

About 8-[amino(pyridin-2-yl)methyl]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione;tert-butyl 4-chloro-2-(chloromethyl)indole-1-carboxylate;tert-butyl 4-chloro-2-[[3,7-dimethyl-2,6-dioxo-8-(pyridine-2-carbonyl)purin-1-yl]methyl]indole-1-carboxylate;tert-butyl 4-chloro-2-[[8-[(E)-N-hydroxy-C-pyridin-2-ylcarbonimidoyl]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate;N-chlorohydroxylamine;5,6-diamino-1-methylpyrimidine-2,4-dione;3-methyl-8-(pyridine-2-carbonyl)-7H-purine-2,6-dione;3-methyl-8-(pyridin-2-ylmethyl)-7H-purine-2,6-dione;2-pyridin-2-ylacetic acid

8-[amino(pyridin-2-yl)methyl]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione;tert-butyl 4-chloro-2-(chloromethyl)indole-1-carboxylate;tert-butyl 4-chloro-2-[[3,7-dimethyl-2,6-dioxo-8-(pyridine-2-carbonyl)purin-1-yl]methyl]indole-1-carboxylate;tert-butyl 4-chloro-2-[[8-[(E)-N-hydroxy-C-pyridin-2-ylcarbonimidoyl]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate;N-chlorohydroxylamine;5,6-diamino-1-methylpyrimidine-2,4-dione;3-methyl-8-(pyridine-2-carbonyl)-7H-purine-2,6-dione;3-methyl-8-(pyridin-2-ylmethyl)-7H-purine-2,6-dione;2-pyridin-2-ylacetic acid (PubChem CID 172965632) has the molecular formula C126H123Cl6N37O24 and a molecular weight of 2752.32 g/mol. Its IUPAC name is 8-[amino(pyridin-2-yl)methyl]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione;tert-butyl 4-chloro-2-(chloromethyl)indole-1-carboxylate;tert-butyl 4-chloro-2-[[3,7-dimethyl-2,6-dioxo-8-(pyridine-2-carbonyl)purin-1-yl]methyl]indole-1-carboxylate;tert-butyl 4-chloro-2-[[8-[(E)-N-hydroxy-C-pyridin-2-ylcarbonimidoyl]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate;N-chlorohydroxylamine;5,6-diamino-1-methylpyrimidine-2,4-dione;3-methyl-8-(pyridine-2-carbonyl)-7H-purine-2,6-dione;3-methyl-8-(pyridin-2-ylmethyl)-7H-purine-2,6-dione;2-pyridin-2-ylacetic acid.

Molecular Properties

• Compound Name: 8-[amino(pyridin-2-yl)methyl]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione;tert-butyl 4-chloro-2-(chloromethyl)indole-1-carboxylate;tert-butyl 4-chloro-2-[[3,7-dimethyl-2,6-dioxo-8-(pyridine-2-carbonyl)purin-1-yl]methyl]indole-1-carboxylate;tert-butyl 4-chloro-2-[[8-[(E)-N-hydroxy-C-pyridin-2-ylcarbonimidoyl]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate;N-chlorohydroxylamine;5,6-diamino-1-methylpyrimidine-2,4-dione;3-methyl-8-(pyridine-2-carbonyl)-7H-purine-2,6-dione;3-methyl-8-(pyridin-2-ylmethyl)-7H-purine-2,6-dione;2-pyridin-2-ylacetic acid
• PubChem CID: 172965632
• Molecular Formula: C126H123Cl6N37O24
• Molecular Weight: 2752.32 g/mol
• Exact Mass: 2747.77
• IUPAC Name: 8-[amino(pyridin-2-yl)methyl]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione;tert-butyl 4-chloro-2-(chloromethyl)indole-1-carboxylate;tert-butyl 4-chloro-2-[[3,7-dimethyl-2,6-dioxo-8-(pyridine-2-carbonyl)purin-1-yl]methyl]indole-1-carboxylate;tert-butyl 4-chloro-2-[[8-[(E)-N-hydroxy-C-pyridin-2-ylcarbonimidoyl]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate;N-chlorohydroxylamine;5,6-diamino-1-methylpyrimidine-2,4-dione;3-methyl-8-(pyridine-2-carbonyl)-7H-purine-2,6-dione;3-methyl-8-(pyridin-2-ylmethyl)-7H-purine-2,6-dione;2-pyridin-2-ylacetic acid
• SMILES: CC(C)(C)OC(=O)n1c(CCl)cc2c(Cl)cccc21.Cn1c(/C(=N/O)c2ccccn2)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3n1C(=O)OC(C)(C)C)c(=O)n2C.Cn1c(=O)[nH]c(=O)c2[nH]c(C(=O)c3ccccn3)nc21.Cn1c(=O)[nH]c(=O)c2[nH]c(Cc3ccccn3)nc21.Cn1c(C(=O)c2ccccn2)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3n1C(=O)OC(C)(C)C)c(=O)n2C.Cn1c(C(N)c2ccccn2)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3[nH]1)c(=O)n2C.Cn1c(N)c(N)c(=O)[nH]c1=O.O=C(O)Cc1ccccn1.ONCl
• InChI: InChI=1S/C27H26ClN7O5.C27H25ClN6O5.C22H20ClN7O2.C14H15Cl2NO2.C12H9N5O3.C12H11N5O2.C7H7NO2.C5H8N4O2.ClH2NO/c1-27(2,3)40-26(38)35-15(13-16-17(28)9-8-11-19(16)35)14-34-24(36)21-23(33(5)25(34)37)30-22(32(21)4)20(31-39)18-10-6-7-12-29-18;1-27(2,3)39-26(38)34-15(13-16-17(28)9-8-11-19(16)34)14-33-24(36)20-22(32(5)25(33)37)30-23(31(20)4)21(35)18-10-6-7-12-29-18;1-28-18-20(27-19(28)17(24)16-7-3-4-9-25-16)29(2)22(32)30(21(18)31)11-12-10-13-14(23)6-5-8-15(13)26-12;1-14(2,3)19-13(18)17-9(8-15)7-10-11(16)5-4-6-12(10)17;1-17-10-7(11(19)16-12(17)20)14-9(15-10)8(18)6-4-2-3-5-13-6;1-17-10-9(11(18)16-12(17)19)14-8(15-10)6-7-4-2-3-5-13-7;9-7(10)5-6-3-1-2-4-8-6;1-9-3(7)2(6)4(10)8-5(9)11;1-2-3/h6-13,39H,14H2,1-5H3;6-13H,14H2,1-5H3;3-10,17,26H,11,24H2,1-2H3;4-7H,8H2,1-3H3;2-5H,1H3,(H,14,15)(H,16,19,20);2-5H,6H2,1H3,(H,14,15)(H,16,18,19);1-4H,5H2,(H,9,10);6-7H2,1H3,(H,8,10,11);2-3H/b31-20+
• InChIKey: VOTFAHZMKBFWFE-HNPVRBPOSA-N
• XLogP: 12.45
• TPSA: 808.57 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 54
• Rotatable Bonds: 19
• Heavy Atoms: 193
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2752.32
LogP ≤ 5	12.45
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	54

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[amino(pyridin-2-yl)methyl]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione;tert-butyl 4-chloro-2-(chloromethyl)indole-1-carboxylate;tert-butyl 4-chloro-2-[[3,7-dimethyl-2,6-dioxo-8-(pyridine-2-carbonyl)purin-1-yl]methyl]indole-1-carboxylate;tert-butyl 4-chloro-2-[[8-[(E)-N-hydroxy-C-pyridin-2-ylcarbonimidoyl]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate;N-chlorohydroxylamine;5,6-diamino-1-methylpyrimidine-2,4-dione;3-methyl-8-(pyridine-2-carbonyl)-7H-purine-2,6-dione;3-methyl-8-(pyridin-2-ylmethyl)-7H-purine-2,6-dione;2-pyridin-2-ylacetic acid?

The IUPAC name of 8-[amino(pyridin-2-yl)methyl]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione;tert-butyl 4-chloro-2-(chloromethyl)indole-1-carboxylate;tert-butyl 4-chloro-2-[[3,7-dimethyl-2,6-dioxo-8-(pyridine-2-carbonyl)purin-1-yl]methyl]indole-1-carboxylate;tert-butyl 4-chloro-2-[[8-[(E)-N-hydroxy-C-pyridin-2-ylcarbonimidoyl]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate;N-chlorohydroxylamine;5,6-diamino-1-methylpyrimidine-2,4-dione;3-methyl-8-(pyridine-2-carbonyl)-7H-purine-2,6-dione;3-methyl-8-(pyridin-2-ylmethyl)-7H-purine-2,6-dione;2-pyridin-2-ylacetic acid (CID 172965632) is 8-[amino(pyridin-2-yl)methyl]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione;tert-butyl 4-chloro-2-(chloromethyl)indole-1-carboxylate;tert-butyl 4-chloro-2-[[3,7-dimethyl-2,6-dioxo-8-(pyridine-2-carbonyl)purin-1-yl]methyl]indole-1-carboxylate;tert-butyl 4-chloro-2-[[8-[(E)-N-hydroxy-C-pyridin-2-ylcarbonimidoyl]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate;N-chlorohydroxylamine;5,6-diamino-1-methylpyrimidine-2,4-dione;3-methyl-8-(pyridine-2-carbonyl)-7H-purine-2,6-dione;3-methyl-8-(pyridin-2-ylmethyl)-7H-purine-2,6-dione;2-pyridin-2-ylacetic acid.

What is the SMILES notation for 8-[amino(pyridin-2-yl)methyl]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione;tert-butyl 4-chloro-2-(chloromethyl)indole-1-carboxylate;tert-butyl 4-chloro-2-[[3,7-dimethyl-2,6-dioxo-8-(pyridine-2-carbonyl)purin-1-yl]methyl]indole-1-carboxylate;tert-butyl 4-chloro-2-[[8-[(E)-N-hydroxy-C-pyridin-2-ylcarbonimidoyl]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate;N-chlorohydroxylamine;5,6-diamino-1-methylpyrimidine-2,4-dione;3-methyl-8-(pyridine-2-carbonyl)-7H-purine-2,6-dione;3-methyl-8-(pyridin-2-ylmethyl)-7H-purine-2,6-dione;2-pyridin-2-ylacetic acid?

The canonical SMILES for 8-[amino(pyridin-2-yl)methyl]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione;tert-butyl 4-chloro-2-(chloromethyl)indole-1-carboxylate;tert-butyl 4-chloro-2-[[3,7-dimethyl-2,6-dioxo-8-(pyridine-2-carbonyl)purin-1-yl]methyl]indole-1-carboxylate;tert-butyl 4-chloro-2-[[8-[(E)-N-hydroxy-C-pyridin-2-ylcarbonimidoyl]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate;N-chlorohydroxylamine;5,6-diamino-1-methylpyrimidine-2,4-dione;3-methyl-8-(pyridine-2-carbonyl)-7H-purine-2,6-dione;3-methyl-8-(pyridin-2-ylmethyl)-7H-purine-2,6-dione;2-pyridin-2-ylacetic acid is CC(C)(C)OC(=O)n1c(CCl)cc2c(Cl)cccc21.Cn1c(/C(=N/O)c2ccccn2)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3n1C(=O)OC(C)(C)C)c(=O)n2C.Cn1c(=O)[nH]c(=O)c2[nH]c(C(=O)c3ccccn3)nc21.Cn1c(=O)[nH]c(=O)c2[nH]c(Cc3ccccn3)nc21.Cn1c(C(=O)c2ccccn2)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3n1C(=O)OC(C)(C)C)c(=O)n2C.Cn1c(C(N)c2ccccn2)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3[nH]1)c(=O)n2C.Cn1c(N)c(N)c(=O)[nH]c1=O.O=C(O)Cc1ccccn1.ONCl.

What is the InChIKey of 8-[amino(pyridin-2-yl)methyl]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione;tert-butyl 4-chloro-2-(chloromethyl)indole-1-carboxylate;tert-butyl 4-chloro-2-[[3,7-dimethyl-2,6-dioxo-8-(pyridine-2-carbonyl)purin-1-yl]methyl]indole-1-carboxylate;tert-butyl 4-chloro-2-[[8-[(E)-N-hydroxy-C-pyridin-2-ylcarbonimidoyl]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate;N-chlorohydroxylamine;5,6-diamino-1-methylpyrimidine-2,4-dione;3-methyl-8-(pyridine-2-carbonyl)-7H-purine-2,6-dione;3-methyl-8-(pyridin-2-ylmethyl)-7H-purine-2,6-dione;2-pyridin-2-ylacetic acid?

The InChIKey is VOTFAHZMKBFWFE-HNPVRBPOSA-N. The full InChI is InChI=1S/C27H26ClN7O5.C27H25ClN6O5.C22H20ClN7O2.C14H15Cl2NO2.C12H9N5O3.C12H11N5O2.C7H7NO2.C5H8N4O2.ClH2NO/c1-27(2,3)40-26(38)35-15(13-16-17(28)9-8-11-19(16)35)14-34-24(36)21-23(33(5)25(34)37)30-22(32(21)4)20(31-39)18-10-6-7-12-29-18;1-27(2,3)39-26(38)34-15(13-16-17(28)9-8-11-19(16)34)14-33-24(36)20-22(32(5)25(33)37)30-23(31(20)4)21(35)18-10-6-7-12-29-18;1-28-18-20(27-19(28)17(24)16-7-3-4-9-25-16)29(2)22(32)30(21(18)31)11-12-10-13-14(23)6-5-8-15(13)26-12;1-14(2,3)19-13(18)17-9(8-15)7-10-11(16)5-4-6-12(10)17;1-17-10-7(11(19)16-12(17)20)14-9(15-10)8(18)6-4-2-3-5-13-6;1-17-10-9(11(18)16-12(17)19)14-8(15-10)6-7-4-2-3-5-13-7;9-7(10)5-6-3-1-2-4-8-6;1-9-3(7)2(6)4(10)8-5(9)11;1-2-3/h6-13,39H,14H2,1-5H3;6-13H,14H2,1-5H3;3-10,17,26H,11,24H2,1-2H3;4-7H,8H2,1-3H3;2-5H,1H3,(H,14,15)(H,16,19,20);2-5H,6H2,1H3,(H,14,15)(H,16,18,19);1-4H,5H2,(H,9,10);6-7H2,1H3,(H,8,10,11);2-3H/b31-20+;;;;;;;;.

What are the key properties of 8-[amino(pyridin-2-yl)methyl]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione;tert-butyl 4-chloro-2-(chloromethyl)indole-1-carboxylate;tert-butyl 4-chloro-2-[[3,7-dimethyl-2,6-dioxo-8-(pyridine-2-carbonyl)purin-1-yl]methyl]indole-1-carboxylate;tert-butyl 4-chloro-2-[[8-[(E)-N-hydroxy-C-pyridin-2-ylcarbonimidoyl]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate;N-chlorohydroxylamine;5,6-diamino-1-methylpyrimidine-2,4-dione;3-methyl-8-(pyridine-2-carbonyl)-7H-purine-2,6-dione;3-methyl-8-(pyridin-2-ylmethyl)-7H-purine-2,6-dione;2-pyridin-2-ylacetic acid?

8-[amino(pyridin-2-yl)methyl]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione;tert-butyl 4-chloro-2-(chloromethyl)indole-1-carboxylate;tert-butyl 4-chloro-2-[[3,7-dimethyl-2,6-dioxo-8-(pyridine-2-carbonyl)purin-1-yl]methyl]indole-1-carboxylate;tert-butyl 4-chloro-2-[[8-[(E)-N-hydroxy-C-pyridin-2-ylcarbonimidoyl]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate;N-chlorohydroxylamine;5,6-diamino-1-methylpyrimidine-2,4-dione;3-methyl-8-(pyridine-2-carbonyl)-7H-purine-2,6-dione;3-methyl-8-(pyridin-2-ylmethyl)-7H-purine-2,6-dione;2-pyridin-2-ylacetic acid has a molecular weight of 2752.32 g/mol, XLogP of 12.45, 19 rotatable bonds, 13 hydrogen bond donors, and 54 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[amino(pyridin-2-yl)methyl]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione;tert-butyl 4-chloro-2-(chloromethyl)indole-1-carboxylate;tert-butyl 4-chloro-2-[[3,7-dimethyl-2,6-dioxo-8-(pyridine-2-carbonyl)purin-1-yl]methyl]indole-1-carboxylate;tert-butyl 4-chloro-2-[[8-[(E)-N-hydroxy-C-pyridin-2-ylcarbonimidoyl]-3,7-dimethyl-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate;N-chlorohydroxylamine;5,6-diamino-1-methylpyrimidine-2,4-dione;3-methyl-8-(pyridine-2-carbonyl)-7H-purine-2,6-dione;3-methyl-8-(pyridin-2-ylmethyl)-7H-purine-2,6-dione;2-pyridin-2-ylacetic acid is sourced from PubChem (CID 172965632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).