8-[(1R)-1-amino-2-pyridin-2-ylethyl]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione;tert-butyl N-[(2R)-1-[(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)amino]-1-oxo-3-pyridin-2-ylpropan-2-yl]carbamate;tert-butyl 4-chloro-2-(chloromethyl)indole-1-carboxylate;tert-butyl 4-chloro-2-[[3,7-dimethyl-8-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridin-2-ylethyl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate;tert-butyl N-[(1R)-1-(3,7-dimethyl-2,6-dioxopurin-8-yl)-2-pyridin-2-ylethyl]carbamate;tert-butyl N-[(1R)-1-(3-methyl-2,6-dioxo-7H-purin-8-yl)-2-pyridin-2-ylethyl]carbamate

C125H145Cl4N33O23 — CID 159307025

About 8-[(1R)-1-amino-2-pyridin-2-ylethyl]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione;tert-butyl N-[(2R)-1-[(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)amino]-1-oxo-3-pyridin-2-ylpropan-2-yl]carbamate;tert-butyl 4-chloro-2-(chloromethyl)indole-1-carboxylate;tert-butyl 4-chloro-2-[[3,7-dimethyl-8-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridin-2-ylethyl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate;tert-butyl N-[(1R)-1-(3,7-dimethyl-2,6-dioxopurin-8-yl)-2-pyridin-2-ylethyl]carbamate;tert-butyl N-[(1R)-1-(3-methyl-2,6-dioxo-7H-purin-8-yl)-2-pyridin-2-ylethyl]carbamate

8-[(1R)-1-amino-2-pyridin-2-ylethyl]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione;tert-butyl N-[(2R)-1-[(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)amino]-1-oxo-3-pyridin-2-ylpropan-2-yl]carbamate;tert-butyl 4-chloro-2-(chloromethyl)indole-1-carboxylate;tert-butyl 4-chloro-2-[[3,7-dimethyl-8-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridin-2-ylethyl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate;tert-butyl N-[(1R)-1-(3,7-dimethyl-2,6-dioxopurin-8-yl)-2-pyridin-2-ylethyl]carbamate;tert-butyl N-[(1R)-1-(3-methyl-2,6-dioxo-7H-purin-8-yl)-2-pyridin-2-ylethyl]carbamate (PubChem CID 159307025) has the molecular formula C125H145Cl4N33O23 and a molecular weight of 2619.55 g/mol. Its IUPAC name is 8-[(1R)-1-amino-2-pyridin-2-ylethyl]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione;tert-butyl N-[(2R)-1-[(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)amino]-1-oxo-3-pyridin-2-ylpropan-2-yl]carbamate;tert-butyl 4-chloro-2-(chloromethyl)indole-1-carboxylate;tert-butyl 4-chloro-2-[[3,7-dimethyl-8-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridin-2-ylethyl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate;tert-butyl N-[(1R)-1-(3,7-dimethyl-2,6-dioxopurin-8-yl)-2-pyridin-2-ylethyl]carbamate;tert-butyl N-[(1R)-1-(3-methyl-2,6-dioxo-7H-purin-8-yl)-2-pyridin-2-ylethyl]carbamate.

Molecular Properties

• Compound Name: 8-[(1R)-1-amino-2-pyridin-2-ylethyl]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione;tert-butyl N-[(2R)-1-[(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)amino]-1-oxo-3-pyridin-2-ylpropan-2-yl]carbamate;tert-butyl 4-chloro-2-(chloromethyl)indole-1-carboxylate;tert-butyl 4-chloro-2-[[3,7-dimethyl-8-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridin-2-ylethyl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate;tert-butyl N-[(1R)-1-(3,7-dimethyl-2,6-dioxopurin-8-yl)-2-pyridin-2-ylethyl]carbamate;tert-butyl N-[(1R)-1-(3-methyl-2,6-dioxo-7H-purin-8-yl)-2-pyridin-2-ylethyl]carbamate
• PubChem CID: 159307025
• Molecular Formula: C125H145Cl4N33O23
• Molecular Weight: 2619.55 g/mol
• Exact Mass: 2615.99
• IUPAC Name: 8-[(1R)-1-amino-2-pyridin-2-ylethyl]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione;tert-butyl N-[(2R)-1-[(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)amino]-1-oxo-3-pyridin-2-ylpropan-2-yl]carbamate;tert-butyl 4-chloro-2-(chloromethyl)indole-1-carboxylate;tert-butyl 4-chloro-2-[[3,7-dimethyl-8-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridin-2-ylethyl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate;tert-butyl N-[(1R)-1-(3,7-dimethyl-2,6-dioxopurin-8-yl)-2-pyridin-2-ylethyl]carbamate;tert-butyl N-[(1R)-1-(3-methyl-2,6-dioxo-7H-purin-8-yl)-2-pyridin-2-ylethyl]carbamate
• SMILES: CC(C)(C)OC(=O)n1c(CCl)cc2c(Cl)cccc21.Cn1c(=O)[nH]c(=O)c2[nH]c([C@@H](Cc3ccccn3)NC(=O)OC(C)(C)C)nc21.Cn1c(N)c(NC(=O)[C@@H](Cc2ccccn2)NC(=O)OC(C)(C)C)c(=O)[nH]c1=O.Cn1c([C@@H](Cc2ccccn2)NC(=O)OC(C)(C)C)nc2c1c(=O)[nH]c(=O)n2C.Cn1c([C@@H](Cc2ccccn2)NC(=O)OC(C)(C)C)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3n1C(=O)OC(C)(C)C)c(=O)n2C.Cn1c([C@H](N)Cc2ccccn2)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3[nH]1)c(=O)n2C
• InChI: InChI=1S/C33H38ClN7O6.C23H22ClN7O2.C19H24N6O4.C18H24N6O5.C18H22N6O4.C14H15Cl2NO2/c1-32(2,3)46-29(43)36-23(16-19-12-9-10-15-35-19)26-37-27-25(38(26)7)28(42)40(30(44)39(27)8)18-20-17-21-22(34)13-11-14-24(21)41(20)31(45)47-33(4,5)6;1-29-19-21(28-20(29)17(25)11-13-6-3-4-9-26-13)30(2)23(33)31(22(19)32)12-14-10-15-16(24)7-5-8-18(15)27-14;1-19(2,3)29-18(28)21-12(10-11-8-6-7-9-20-11)14-22-15-13(24(14)4)16(26)23-17(27)25(15)5;1-18(2,3)29-17(28)21-11(9-10-7-5-6-8-20-10)14(25)22-12-13(19)24(4)16(27)23-15(12)26;1-18(2,3)28-17(27)20-11(9-10-7-5-6-8-19-10)13-21-12-14(22-13)24(4)16(26)23-15(12)25;1-14(2,3)19-13(18)17-9(8-15)7-10-11(16)5-4-6-12(10)17/h9-15,17,23H,16,18H2,1-8H3,(H,36,43);3-10,17,27H,11-12,25H2,1-2H3;6-9,12H,10H2,1-5H3,(H,21,28)(H,23,26,27);5-8,11H,9,19H2,1-4H3,(H,21,28)(H,22,25)(H,23,26,27);5-8,11H,9H2,1-4H3,(H,20,27)(H,21,22)(H,23,25,26);4-7H,8H2,1-3H3/t23-;17-;12-;2*11-;/m11111./s1
• InChIKey: LCAVGQSCKYMUHX-GKTIXUDISA-N
• XLogP: 14.59
• TPSA: 711.88 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 46
• Rotatable Bonds: 25
• Heavy Atoms: 185
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2619.55
LogP ≤ 5	14.59
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	46

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-[(1R)-1-amino-2-pyridin-2-ylethyl]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione;tert-butyl N-[(2R)-1-[(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)amino]-1-oxo-3-pyridin-2-ylpropan-2-yl]carbamate;tert-butyl 4-chloro-2-(chloromethyl)indole-1-carboxylate;tert-butyl 4-chloro-2-[[3,7-dimethyl-8-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridin-2-ylethyl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate;tert-butyl N-[(1R)-1-(3,7-dimethyl-2,6-dioxopurin-8-yl)-2-pyridin-2-ylethyl]carbamate;tert-butyl N-[(1R)-1-(3-methyl-2,6-dioxo-7H-purin-8-yl)-2-pyridin-2-ylethyl]carbamate?

The IUPAC name of 8-[(1R)-1-amino-2-pyridin-2-ylethyl]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione;tert-butyl N-[(2R)-1-[(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)amino]-1-oxo-3-pyridin-2-ylpropan-2-yl]carbamate;tert-butyl 4-chloro-2-(chloromethyl)indole-1-carboxylate;tert-butyl 4-chloro-2-[[3,7-dimethyl-8-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridin-2-ylethyl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate;tert-butyl N-[(1R)-1-(3,7-dimethyl-2,6-dioxopurin-8-yl)-2-pyridin-2-ylethyl]carbamate;tert-butyl N-[(1R)-1-(3-methyl-2,6-dioxo-7H-purin-8-yl)-2-pyridin-2-ylethyl]carbamate (CID 159307025) is 8-[(1R)-1-amino-2-pyridin-2-ylethyl]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione;tert-butyl N-[(2R)-1-[(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)amino]-1-oxo-3-pyridin-2-ylpropan-2-yl]carbamate;tert-butyl 4-chloro-2-(chloromethyl)indole-1-carboxylate;tert-butyl 4-chloro-2-[[3,7-dimethyl-8-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridin-2-ylethyl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate;tert-butyl N-[(1R)-1-(3,7-dimethyl-2,6-dioxopurin-8-yl)-2-pyridin-2-ylethyl]carbamate;tert-butyl N-[(1R)-1-(3-methyl-2,6-dioxo-7H-purin-8-yl)-2-pyridin-2-ylethyl]carbamate.

What is the SMILES notation for 8-[(1R)-1-amino-2-pyridin-2-ylethyl]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione;tert-butyl N-[(2R)-1-[(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)amino]-1-oxo-3-pyridin-2-ylpropan-2-yl]carbamate;tert-butyl 4-chloro-2-(chloromethyl)indole-1-carboxylate;tert-butyl 4-chloro-2-[[3,7-dimethyl-8-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridin-2-ylethyl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate;tert-butyl N-[(1R)-1-(3,7-dimethyl-2,6-dioxopurin-8-yl)-2-pyridin-2-ylethyl]carbamate;tert-butyl N-[(1R)-1-(3-methyl-2,6-dioxo-7H-purin-8-yl)-2-pyridin-2-ylethyl]carbamate?

The canonical SMILES for 8-[(1R)-1-amino-2-pyridin-2-ylethyl]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione;tert-butyl N-[(2R)-1-[(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)amino]-1-oxo-3-pyridin-2-ylpropan-2-yl]carbamate;tert-butyl 4-chloro-2-(chloromethyl)indole-1-carboxylate;tert-butyl 4-chloro-2-[[3,7-dimethyl-8-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridin-2-ylethyl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate;tert-butyl N-[(1R)-1-(3,7-dimethyl-2,6-dioxopurin-8-yl)-2-pyridin-2-ylethyl]carbamate;tert-butyl N-[(1R)-1-(3-methyl-2,6-dioxo-7H-purin-8-yl)-2-pyridin-2-ylethyl]carbamate is CC(C)(C)OC(=O)n1c(CCl)cc2c(Cl)cccc21.Cn1c(=O)[nH]c(=O)c2[nH]c([C@@H](Cc3ccccn3)NC(=O)OC(C)(C)C)nc21.Cn1c(N)c(NC(=O)[C@@H](Cc2ccccn2)NC(=O)OC(C)(C)C)c(=O)[nH]c1=O.Cn1c([C@@H](Cc2ccccn2)NC(=O)OC(C)(C)C)nc2c1c(=O)[nH]c(=O)n2C.Cn1c([C@@H](Cc2ccccn2)NC(=O)OC(C)(C)C)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3n1C(=O)OC(C)(C)C)c(=O)n2C.Cn1c([C@H](N)Cc2ccccn2)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3[nH]1)c(=O)n2C.

What is the InChIKey of 8-[(1R)-1-amino-2-pyridin-2-ylethyl]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione;tert-butyl N-[(2R)-1-[(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)amino]-1-oxo-3-pyridin-2-ylpropan-2-yl]carbamate;tert-butyl 4-chloro-2-(chloromethyl)indole-1-carboxylate;tert-butyl 4-chloro-2-[[3,7-dimethyl-8-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridin-2-ylethyl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate;tert-butyl N-[(1R)-1-(3,7-dimethyl-2,6-dioxopurin-8-yl)-2-pyridin-2-ylethyl]carbamate;tert-butyl N-[(1R)-1-(3-methyl-2,6-dioxo-7H-purin-8-yl)-2-pyridin-2-ylethyl]carbamate?

The InChIKey is LCAVGQSCKYMUHX-GKTIXUDISA-N. The full InChI is InChI=1S/C33H38ClN7O6.C23H22ClN7O2.C19H24N6O4.C18H24N6O5.C18H22N6O4.C14H15Cl2NO2/c1-32(2,3)46-29(43)36-23(16-19-12-9-10-15-35-19)26-37-27-25(38(26)7)28(42)40(30(44)39(27)8)18-20-17-21-22(34)13-11-14-24(21)41(20)31(45)47-33(4,5)6;1-29-19-21(28-20(29)17(25)11-13-6-3-4-9-26-13)30(2)23(33)31(22(19)32)12-14-10-15-16(24)7-5-8-18(15)27-14;1-19(2,3)29-18(28)21-12(10-11-8-6-7-9-20-11)14-22-15-13(24(14)4)16(26)23-17(27)25(15)5;1-18(2,3)29-17(28)21-11(9-10-7-5-6-8-20-10)14(25)22-12-13(19)24(4)16(27)23-15(12)26;1-18(2,3)28-17(27)20-11(9-10-7-5-6-8-19-10)13-21-12-14(22-13)24(4)16(26)23-15(12)25;1-14(2,3)19-13(18)17-9(8-15)7-10-11(16)5-4-6-12(10)17/h9-15,17,23H,16,18H2,1-8H3,(H,36,43);3-10,17,27H,11-12,25H2,1-2H3;6-9,12H,10H2,1-5H3,(H,21,28)(H,23,26,27);5-8,11H,9,19H2,1-4H3,(H,21,28)(H,22,25)(H,23,26,27);5-8,11H,9H2,1-4H3,(H,20,27)(H,21,22)(H,23,25,26);4-7H,8H2,1-3H3/t23-;17-;12-;2*11-;/m11111./s1.

What are the key properties of 8-[(1R)-1-amino-2-pyridin-2-ylethyl]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione;tert-butyl N-[(2R)-1-[(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)amino]-1-oxo-3-pyridin-2-ylpropan-2-yl]carbamate;tert-butyl 4-chloro-2-(chloromethyl)indole-1-carboxylate;tert-butyl 4-chloro-2-[[3,7-dimethyl-8-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridin-2-ylethyl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate;tert-butyl N-[(1R)-1-(3,7-dimethyl-2,6-dioxopurin-8-yl)-2-pyridin-2-ylethyl]carbamate;tert-butyl N-[(1R)-1-(3-methyl-2,6-dioxo-7H-purin-8-yl)-2-pyridin-2-ylethyl]carbamate?

8-[(1R)-1-amino-2-pyridin-2-ylethyl]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione;tert-butyl N-[(2R)-1-[(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)amino]-1-oxo-3-pyridin-2-ylpropan-2-yl]carbamate;tert-butyl 4-chloro-2-(chloromethyl)indole-1-carboxylate;tert-butyl 4-chloro-2-[[3,7-dimethyl-8-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridin-2-ylethyl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate;tert-butyl N-[(1R)-1-(3,7-dimethyl-2,6-dioxopurin-8-yl)-2-pyridin-2-ylethyl]carbamate;tert-butyl N-[(1R)-1-(3-methyl-2,6-dioxo-7H-purin-8-yl)-2-pyridin-2-ylethyl]carbamate has a molecular weight of 2619.55 g/mol, XLogP of 14.59, 25 rotatable bonds, 12 hydrogen bond donors, and 46 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[(1R)-1-amino-2-pyridin-2-ylethyl]-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione;tert-butyl N-[(2R)-1-[(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)amino]-1-oxo-3-pyridin-2-ylpropan-2-yl]carbamate;tert-butyl 4-chloro-2-(chloromethyl)indole-1-carboxylate;tert-butyl 4-chloro-2-[[3,7-dimethyl-8-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-pyridin-2-ylethyl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate;tert-butyl N-[(1R)-1-(3,7-dimethyl-2,6-dioxopurin-8-yl)-2-pyridin-2-ylethyl]carbamate;tert-butyl N-[(1R)-1-(3-methyl-2,6-dioxo-7H-purin-8-yl)-2-pyridin-2-ylethyl]carbamate is sourced from PubChem (CID 159307025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).