8-(1-aminopropan-2-yl)-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-8-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate;tert-butyl N-[2-(3-methyl-2,6-dioxo-7H-purin-8-yl)propyl]carbamate;5,6-diamino-1-methylpyrimidine-2,4-dione;2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

C90H119Cl4N23O20 — CID 160714274

About 8-(1-aminopropan-2-yl)-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-8-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate;tert-butyl N-[2-(3-methyl-2,6-dioxo-7H-purin-8-yl)propyl]carbamate;5,6-diamino-1-methylpyrimidine-2,4-dione;2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid

8-(1-aminopropan-2-yl)-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-8-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate;tert-butyl N-[2-(3-methyl-2,6-dioxo-7H-purin-8-yl)propyl]carbamate;5,6-diamino-1-methylpyrimidine-2,4-dione;2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (PubChem CID 160714274) has the molecular formula C90H119Cl4N23O20 and a molecular weight of 1984.89 g/mol. Its IUPAC name is 8-(1-aminopropan-2-yl)-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-8-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate;tert-butyl N-[2-(3-methyl-2,6-dioxo-7H-purin-8-yl)propyl]carbamate;5,6-diamino-1-methylpyrimidine-2,4-dione;2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

Molecular Properties

• Compound Name: 8-(1-aminopropan-2-yl)-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-8-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate;tert-butyl N-[2-(3-methyl-2,6-dioxo-7H-purin-8-yl)propyl]carbamate;5,6-diamino-1-methylpyrimidine-2,4-dione;2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
• PubChem CID: 160714274
• Molecular Formula: C90H119Cl4N23O20
• Molecular Weight: 1984.89 g/mol
• Exact Mass: 1981.78
• IUPAC Name: 8-(1-aminopropan-2-yl)-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-8-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate;tert-butyl N-[2-(3-methyl-2,6-dioxo-7H-purin-8-yl)propyl]carbamate;5,6-diamino-1-methylpyrimidine-2,4-dione;2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
• SMILES: CC(C)(C)OC(=O)n1c(CCl)cc2c(Cl)cccc21.CC(CN)c1nc2c(c(=O)n(Cc3cc4c(Cl)cccc4[nH]3)c(=O)n2C)n1C.CC(CNC(=O)OC(C)(C)C)C(=O)O.CC(CNC(=O)OC(C)(C)C)c1nc2c([nH]1)c(=O)[nH]c(=O)n2C.CC(CNC(=O)OC(C)(C)C)c1nc2c(c(=O)n(Cc3cc4c(Cl)cccc4n3C(=O)OC(C)(C)C)c(=O)n2C)n1C.Cn1c(N)c(N)c(=O)[nH]c1=O
• InChI: InChI=1S/C29H37ClN6O6.C19H21ClN6O2.C14H15Cl2NO2.C14H21N5O4.C9H17NO4.C5H8N4O2/c1-16(14-31-25(38)41-28(2,3)4)22-32-23-21(33(22)8)24(37)35(26(39)34(23)9)15-17-13-18-19(30)11-10-12-20(18)36(17)27(40)42-29(5,6)7;1-10(8-21)16-23-17-15(24(16)2)18(27)26(19(28)25(17)3)9-11-7-12-13(20)5-4-6-14(12)22-11;1-14(2,3)19-13(18)17-9(8-15)7-10-11(16)5-4-6-12(10)17;1-7(6-15-13(22)23-14(2,3)4)9-16-8-10(17-9)19(5)12(21)18-11(8)20;1-6(7(11)12)5-10-8(13)14-9(2,3)4;1-9-3(7)2(6)4(10)8-5(9)11/h10-13,16H,14-15H2,1-9H3,(H,31,38);4-7,10,22H,8-9,21H2,1-3H3;4-7H,8H2,1-3H3;7H,6H2,1-5H3,(H,15,22)(H,16,17)(H,18,20,21);6H,5H2,1-4H3,(H,10,13)(H,11,12);6-7H2,1H3,(H,8,10,11)
• InChIKey: RSGOBTSCCFWHLG-UHFFFAOYSA-N
• XLogP: 11.05
• TPSA: 570.64 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 35
• Rotatable Bonds: 16
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1984.89
LogP ≤ 5	11.05
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	35

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-aminopropan-2-yl)-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-8-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate;tert-butyl N-[2-(3-methyl-2,6-dioxo-7H-purin-8-yl)propyl]carbamate;5,6-diamino-1-methylpyrimidine-2,4-dione;2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The IUPAC name of 8-(1-aminopropan-2-yl)-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-8-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate;tert-butyl N-[2-(3-methyl-2,6-dioxo-7H-purin-8-yl)propyl]carbamate;5,6-diamino-1-methylpyrimidine-2,4-dione;2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid (CID 160714274) is 8-(1-aminopropan-2-yl)-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-8-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate;tert-butyl N-[2-(3-methyl-2,6-dioxo-7H-purin-8-yl)propyl]carbamate;5,6-diamino-1-methylpyrimidine-2,4-dione;2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid.

What is the SMILES notation for 8-(1-aminopropan-2-yl)-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-8-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate;tert-butyl N-[2-(3-methyl-2,6-dioxo-7H-purin-8-yl)propyl]carbamate;5,6-diamino-1-methylpyrimidine-2,4-dione;2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The canonical SMILES for 8-(1-aminopropan-2-yl)-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-8-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate;tert-butyl N-[2-(3-methyl-2,6-dioxo-7H-purin-8-yl)propyl]carbamate;5,6-diamino-1-methylpyrimidine-2,4-dione;2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is CC(C)(C)OC(=O)n1c(CCl)cc2c(Cl)cccc21.CC(CN)c1nc2c(c(=O)n(Cc3cc4c(Cl)cccc4[nH]3)c(=O)n2C)n1C.CC(CNC(=O)OC(C)(C)C)C(=O)O.CC(CNC(=O)OC(C)(C)C)c1nc2c([nH]1)c(=O)[nH]c(=O)n2C.CC(CNC(=O)OC(C)(C)C)c1nc2c(c(=O)n(Cc3cc4c(Cl)cccc4n3C(=O)OC(C)(C)C)c(=O)n2C)n1C.Cn1c(N)c(N)c(=O)[nH]c1=O.

What is the InChIKey of 8-(1-aminopropan-2-yl)-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-8-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate;tert-butyl N-[2-(3-methyl-2,6-dioxo-7H-purin-8-yl)propyl]carbamate;5,6-diamino-1-methylpyrimidine-2,4-dione;2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

The InChIKey is RSGOBTSCCFWHLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37ClN6O6.C19H21ClN6O2.C14H15Cl2NO2.C14H21N5O4.C9H17NO4.C5H8N4O2/c1-16(14-31-25(38)41-28(2,3)4)22-32-23-21(33(22)8)24(37)35(26(39)34(23)9)15-17-13-18-19(30)11-10-12-20(18)36(17)27(40)42-29(5,6)7;1-10(8-21)16-23-17-15(24(16)2)18(27)26(19(28)25(17)3)9-11-7-12-13(20)5-4-6-14(12)22-11;1-14(2,3)19-13(18)17-9(8-15)7-10-11(16)5-4-6-12(10)17;1-7(6-15-13(22)23-14(2,3)4)9-16-8-10(17-9)19(5)12(21)18-11(8)20;1-6(7(11)12)5-10-8(13)14-9(2,3)4;1-9-3(7)2(6)4(10)8-5(9)11/h10-13,16H,14-15H2,1-9H3,(H,31,38);4-7,10,22H,8-9,21H2,1-3H3;4-7H,8H2,1-3H3;7H,6H2,1-5H3,(H,15,22)(H,16,17)(H,18,20,21);6H,5H2,1-4H3,(H,10,13)(H,11,12);6-7H2,1H3,(H,8,10,11).

What are the key properties of 8-(1-aminopropan-2-yl)-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-8-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate;tert-butyl N-[2-(3-methyl-2,6-dioxo-7H-purin-8-yl)propyl]carbamate;5,6-diamino-1-methylpyrimidine-2,4-dione;2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid?

8-(1-aminopropan-2-yl)-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-8-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate;tert-butyl N-[2-(3-methyl-2,6-dioxo-7H-purin-8-yl)propyl]carbamate;5,6-diamino-1-methylpyrimidine-2,4-dione;2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid has a molecular weight of 1984.89 g/mol, XLogP of 11.05, 16 rotatable bonds, 11 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(1-aminopropan-2-yl)-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-8-[1-[(2-methylpropan-2-yl)oxycarbonylamino]propan-2-yl]-2,6-dioxopurin-1-yl]methyl]indole-1-carboxylate;tert-butyl N-[2-(3-methyl-2,6-dioxo-7H-purin-8-yl)propyl]carbamate;5,6-diamino-1-methylpyrimidine-2,4-dione;2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid is sourced from PubChem (CID 160714274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).