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

C130H150Cl4N28O23 — CID 162202620

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

8-(1-amino-2-phenylethyl)-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione;tert-butyl N-[1-[(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate;tert-butyl 4-chloro-2-(chloromethyl)indole-1-carboxylate;tert-butyl 4-chloro-2-[[3,7-dimethyl-8-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate;tert-butyl N-[1-(3,7-dimethyl-2,6-dioxopurin-8-yl)-2-phenylethyl]carbamate;tert-butyl N-[1-(3-methyl-2,6-dioxo-7H-purin-8-yl)-2-phenylethyl]carbamate (PubChem CID 162202620) has the molecular formula C130H150Cl4N28O23 and a molecular weight of 2614.61 g/mol. Its IUPAC name is 8-(1-amino-2-phenylethyl)-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione;tert-butyl N-[1-[(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate;tert-butyl 4-chloro-2-(chloromethyl)indole-1-carboxylate;tert-butyl 4-chloro-2-[[3,7-dimethyl-8-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate;tert-butyl N-[1-(3,7-dimethyl-2,6-dioxopurin-8-yl)-2-phenylethyl]carbamate;tert-butyl N-[1-(3-methyl-2,6-dioxo-7H-purin-8-yl)-2-phenylethyl]carbamate.

Molecular Properties

• Compound Name: 8-(1-amino-2-phenylethyl)-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione;tert-butyl N-[1-[(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate;tert-butyl 4-chloro-2-(chloromethyl)indole-1-carboxylate;tert-butyl 4-chloro-2-[[3,7-dimethyl-8-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate;tert-butyl N-[1-(3,7-dimethyl-2,6-dioxopurin-8-yl)-2-phenylethyl]carbamate;tert-butyl N-[1-(3-methyl-2,6-dioxo-7H-purin-8-yl)-2-phenylethyl]carbamate
• PubChem CID: 162202620
• Molecular Formula: C130H150Cl4N28O23
• Molecular Weight: 2614.61 g/mol
• Exact Mass: 2611.02
• IUPAC Name: 8-(1-amino-2-phenylethyl)-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione;tert-butyl N-[1-[(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate;tert-butyl 4-chloro-2-(chloromethyl)indole-1-carboxylate;tert-butyl 4-chloro-2-[[3,7-dimethyl-8-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate;tert-butyl N-[1-(3,7-dimethyl-2,6-dioxopurin-8-yl)-2-phenylethyl]carbamate;tert-butyl N-[1-(3-methyl-2,6-dioxo-7H-purin-8-yl)-2-phenylethyl]carbamate
• SMILES: CC(C)(C)OC(=O)n1c(CCl)cc2c(Cl)cccc21.Cn1c(=O)[nH]c(=O)c2[nH]c(C(Cc3ccccc3)NC(=O)OC(C)(C)C)nc21.Cn1c(C(Cc2ccccc2)NC(=O)OC(C)(C)C)nc2c1c(=O)[nH]c(=O)n2C.Cn1c(C(Cc2ccccc2)NC(=O)OC(C)(C)C)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3n1C(=O)OC(C)(C)C)c(=O)n2C.Cn1c(C(N)Cc2ccccc2)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3[nH]1)c(=O)n2C.Cn1c(N)c(NC(=O)C(Cc2ccccc2)NC(=O)OC(C)(C)C)c(=O)[nH]c1=O
• InChI: InChI=1S/C34H39ClN6O6.C24H23ClN6O2.C20H25N5O4.C19H25N5O5.C19H23N5O4.C14H15Cl2NO2/c1-33(2,3)46-30(43)36-24(17-20-13-10-9-11-14-20)27-37-28-26(38(27)7)29(42)40(31(44)39(28)8)19-21-18-22-23(35)15-12-16-25(22)41(21)32(45)47-34(4,5)6;1-29-20-22(28-21(29)18(26)11-14-7-4-3-5-8-14)30(2)24(33)31(23(20)32)13-15-12-16-17(25)9-6-10-19(16)27-15;1-20(2,3)29-19(28)21-13(11-12-9-7-6-8-10-12)15-22-16-14(24(15)4)17(26)23-18(27)25(16)5;1-19(2,3)29-18(28)21-12(10-11-8-6-5-7-9-11)15(25)22-13-14(20)24(4)17(27)23-16(13)26;1-19(2,3)28-18(27)20-12(10-11-8-6-5-7-9-11)14-21-13-15(22-14)24(4)17(26)23-16(13)25;1-14(2,3)19-13(18)17-9(8-15)7-10-11(16)5-4-6-12(10)17/h9-16,18,24H,17,19H2,1-8H3,(H,36,43);3-10,12,18,27H,11,13,26H2,1-2H3;6-10,13H,11H2,1-5H3,(H,21,28)(H,23,26,27);5-9,12H,10,20H2,1-4H3,(H,21,28)(H,22,25)(H,23,26,27);5-9,12H,10H2,1-4H3,(H,20,27)(H,21,22)(H,23,25,26);4-7H,8H2,1-3H3
• InChIKey: ZRUAQNCCCKPTFB-UHFFFAOYSA-N
• XLogP: 17.62
• TPSA: 647.43 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 41
• Rotatable Bonds: 25
• Heavy Atoms: 185
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2614.61
LogP ≤ 5	17.62
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	41

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

The IUPAC name of 8-(1-amino-2-phenylethyl)-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione;tert-butyl N-[1-[(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate;tert-butyl 4-chloro-2-(chloromethyl)indole-1-carboxylate;tert-butyl 4-chloro-2-[[3,7-dimethyl-8-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate;tert-butyl N-[1-(3,7-dimethyl-2,6-dioxopurin-8-yl)-2-phenylethyl]carbamate;tert-butyl N-[1-(3-methyl-2,6-dioxo-7H-purin-8-yl)-2-phenylethyl]carbamate (CID 162202620) is 8-(1-amino-2-phenylethyl)-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione;tert-butyl N-[1-[(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate;tert-butyl 4-chloro-2-(chloromethyl)indole-1-carboxylate;tert-butyl 4-chloro-2-[[3,7-dimethyl-8-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate;tert-butyl N-[1-(3,7-dimethyl-2,6-dioxopurin-8-yl)-2-phenylethyl]carbamate;tert-butyl N-[1-(3-methyl-2,6-dioxo-7H-purin-8-yl)-2-phenylethyl]carbamate.

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

The canonical SMILES for 8-(1-amino-2-phenylethyl)-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione;tert-butyl N-[1-[(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate;tert-butyl 4-chloro-2-(chloromethyl)indole-1-carboxylate;tert-butyl 4-chloro-2-[[3,7-dimethyl-8-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate;tert-butyl N-[1-(3,7-dimethyl-2,6-dioxopurin-8-yl)-2-phenylethyl]carbamate;tert-butyl N-[1-(3-methyl-2,6-dioxo-7H-purin-8-yl)-2-phenylethyl]carbamate is CC(C)(C)OC(=O)n1c(CCl)cc2c(Cl)cccc21.Cn1c(=O)[nH]c(=O)c2[nH]c(C(Cc3ccccc3)NC(=O)OC(C)(C)C)nc21.Cn1c(C(Cc2ccccc2)NC(=O)OC(C)(C)C)nc2c1c(=O)[nH]c(=O)n2C.Cn1c(C(Cc2ccccc2)NC(=O)OC(C)(C)C)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3n1C(=O)OC(C)(C)C)c(=O)n2C.Cn1c(C(N)Cc2ccccc2)nc2c1c(=O)n(Cc1cc3c(Cl)cccc3[nH]1)c(=O)n2C.Cn1c(N)c(NC(=O)C(Cc2ccccc2)NC(=O)OC(C)(C)C)c(=O)[nH]c1=O.

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

The InChIKey is ZRUAQNCCCKPTFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39ClN6O6.C24H23ClN6O2.C20H25N5O4.C19H25N5O5.C19H23N5O4.C14H15Cl2NO2/c1-33(2,3)46-30(43)36-24(17-20-13-10-9-11-14-20)27-37-28-26(38(27)7)29(42)40(31(44)39(28)8)19-21-18-22-23(35)15-12-16-25(22)41(21)32(45)47-34(4,5)6;1-29-20-22(28-21(29)18(26)11-14-7-4-3-5-8-14)30(2)24(33)31(23(20)32)13-15-12-16-17(25)9-6-10-19(16)27-15;1-20(2,3)29-19(28)21-13(11-12-9-7-6-8-10-12)15-22-16-14(24(15)4)17(26)23-18(27)25(16)5;1-19(2,3)29-18(28)21-12(10-11-8-6-5-7-9-11)15(25)22-13-14(20)24(4)17(27)23-16(13)26;1-19(2,3)28-18(27)20-12(10-11-8-6-5-7-9-11)14-21-13-15(22-14)24(4)17(26)23-16(13)25;1-14(2,3)19-13(18)17-9(8-15)7-10-11(16)5-4-6-12(10)17/h9-16,18,24H,17,19H2,1-8H3,(H,36,43);3-10,12,18,27H,11,13,26H2,1-2H3;6-10,13H,11H2,1-5H3,(H,21,28)(H,23,26,27);5-9,12H,10,20H2,1-4H3,(H,21,28)(H,22,25)(H,23,26,27);5-9,12H,10H2,1-4H3,(H,20,27)(H,21,22)(H,23,25,26);4-7H,8H2,1-3H3.

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

8-(1-amino-2-phenylethyl)-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione;tert-butyl N-[1-[(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate;tert-butyl 4-chloro-2-(chloromethyl)indole-1-carboxylate;tert-butyl 4-chloro-2-[[3,7-dimethyl-8-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate;tert-butyl N-[1-(3,7-dimethyl-2,6-dioxopurin-8-yl)-2-phenylethyl]carbamate;tert-butyl N-[1-(3-methyl-2,6-dioxo-7H-purin-8-yl)-2-phenylethyl]carbamate has a molecular weight of 2614.61 g/mol, XLogP of 17.62, 25 rotatable bonds, 12 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(1-amino-2-phenylethyl)-1-[(4-chloro-1H-indol-2-yl)methyl]-3,7-dimethylpurine-2,6-dione;tert-butyl N-[1-[(6-amino-1-methyl-2,4-dioxopyrimidin-5-yl)amino]-1-oxo-3-phenylpropan-2-yl]carbamate;tert-butyl 4-chloro-2-(chloromethyl)indole-1-carboxylate;tert-butyl 4-chloro-2-[[3,7-dimethyl-8-[1-[(2-methylpropan-2-yl)oxycarbonylamino]-2-phenylethyl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate;tert-butyl N-[1-(3,7-dimethyl-2,6-dioxopurin-8-yl)-2-phenylethyl]carbamate;tert-butyl N-[1-(3-methyl-2,6-dioxo-7H-purin-8-yl)-2-phenylethyl]carbamate is sourced from PubChem (CID 162202620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).