tert-butyl 4-[8-bromo-9-[(4-methoxyphenyl)methyl]purin-6-yl]piperazine-1-carboxylate;tert-butyl 4-[9-[(4-methoxyphenyl)methyl]-8-(3-phenoxyprop-1-ynyl)purin-6-yl]piperazine-1-carboxylate;tert-butyl 4-[9-[(4-methoxyphenyl)methyl]purin-6-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;6-chloro-9-[(4-methoxyphenyl)methyl]purine;1-(chloromethyl)-4-methoxybenzene;6-chloro-7H-purine;prop-2-enoxybenzene

C119H140BrCl3N28O15 — CID 160715805

About tert-butyl 4-[8-bromo-9-[(4-methoxyphenyl)methyl]purin-6-yl]piperazine-1-carboxylate;tert-butyl 4-[9-[(4-methoxyphenyl)methyl]-8-(3-phenoxyprop-1-ynyl)purin-6-yl]piperazine-1-carboxylate;tert-butyl 4-[9-[(4-methoxyphenyl)methyl]purin-6-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;6-chloro-9-[(4-methoxyphenyl)methyl]purine;1-(chloromethyl)-4-methoxybenzene;6-chloro-7H-purine;prop-2-enoxybenzene

tert-butyl 4-[8-bromo-9-[(4-methoxyphenyl)methyl]purin-6-yl]piperazine-1-carboxylate;tert-butyl 4-[9-[(4-methoxyphenyl)methyl]-8-(3-phenoxyprop-1-ynyl)purin-6-yl]piperazine-1-carboxylate;tert-butyl 4-[9-[(4-methoxyphenyl)methyl]purin-6-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;6-chloro-9-[(4-methoxyphenyl)methyl]purine;1-(chloromethyl)-4-methoxybenzene;6-chloro-7H-purine;prop-2-enoxybenzene (PubChem CID 160715805) has the molecular formula C119H140BrCl3N28O15 and a molecular weight of 2388.87 g/mol. Its IUPAC name is tert-butyl 4-[8-bromo-9-[(4-methoxyphenyl)methyl]purin-6-yl]piperazine-1-carboxylate;tert-butyl 4-[9-[(4-methoxyphenyl)methyl]-8-(3-phenoxyprop-1-ynyl)purin-6-yl]piperazine-1-carboxylate;tert-butyl 4-[9-[(4-methoxyphenyl)methyl]purin-6-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;6-chloro-9-[(4-methoxyphenyl)methyl]purine;1-(chloromethyl)-4-methoxybenzene;6-chloro-7H-purine;prop-2-enoxybenzene.

Molecular Properties

• Compound Name: tert-butyl 4-[8-bromo-9-[(4-methoxyphenyl)methyl]purin-6-yl]piperazine-1-carboxylate;tert-butyl 4-[9-[(4-methoxyphenyl)methyl]-8-(3-phenoxyprop-1-ynyl)purin-6-yl]piperazine-1-carboxylate;tert-butyl 4-[9-[(4-methoxyphenyl)methyl]purin-6-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;6-chloro-9-[(4-methoxyphenyl)methyl]purine;1-(chloromethyl)-4-methoxybenzene;6-chloro-7H-purine;prop-2-enoxybenzene
• PubChem CID: 160715805
• Molecular Formula: C119H140BrCl3N28O15
• Molecular Weight: 2388.87 g/mol
• Exact Mass: 2384.93
• IUPAC Name: tert-butyl 4-[8-bromo-9-[(4-methoxyphenyl)methyl]purin-6-yl]piperazine-1-carboxylate;tert-butyl 4-[9-[(4-methoxyphenyl)methyl]-8-(3-phenoxyprop-1-ynyl)purin-6-yl]piperazine-1-carboxylate;tert-butyl 4-[9-[(4-methoxyphenyl)methyl]purin-6-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;6-chloro-9-[(4-methoxyphenyl)methyl]purine;1-(chloromethyl)-4-methoxybenzene;6-chloro-7H-purine;prop-2-enoxybenzene
• SMILES: C=CCOc1ccccc1.CC(C)(C)OC(=O)N1CCNCC1.COc1ccc(CCl)cc1.COc1ccc(Cn2c(Br)nc3c(N4CCN(C(=O)OC(C)(C)C)CC4)ncnc32)cc1.COc1ccc(Cn2c(C#CCOc3ccccc3)nc3c(N4CCN(C(=O)OC(C)(C)C)CC4)ncnc32)cc1.COc1ccc(Cn2cnc3c(Cl)ncnc32)cc1.COc1ccc(Cn2cnc3c(N4CCN(C(=O)OC(C)(C)C)CC4)ncnc32)cc1.Clc1ncnc2nc[nH]c12
• InChI: InChI=1S/C31H34N6O4.C22H27BrN6O3.C22H28N6O3.C13H11ClN4O.C9H18N2O2.C9H10O.C8H9ClO.C5H3ClN4/c1-31(2,3)41-30(38)36-18-16-35(17-19-36)28-27-29(33-22-32-28)37(21-23-12-14-24(39-4)15-13-23)26(34-27)11-8-20-40-25-9-6-5-7-10-25;1-22(2,3)32-21(30)28-11-9-27(10-12-28)18-17-19(25-14-24-18)29(20(23)26-17)13-15-5-7-16(31-4)8-6-15;1-22(2,3)31-21(29)27-11-9-26(10-12-27)19-18-20(24-14-23-19)28(15-25-18)13-16-5-7-17(30-4)8-6-16;1-19-10-4-2-9(3-5-10)6-18-8-17-11-12(14)15-7-16-13(11)18;1-9(2,3)13-8(12)11-6-4-10-5-7-11;1-2-8-10-9-6-4-3-5-7-9;1-10-8-4-2-7(6-9)3-5-8;6-4-3-5(9-1-7-3)10-2-8-4/h5-7,9-10,12-15,22H,16-21H2,1-4H3;5-8,14H,9-13H2,1-4H3;5-8,14-15H,9-13H2,1-4H3;2-5,7-8H,6H2,1H3;10H,4-7H2,1-3H3;2-7H,1,8H2;2-5H,6H2,1H3;1-2H,(H,7,8,9,10)
• InChIKey: RSLMVPJJEOVZFS-UHFFFAOYSA-N
• XLogP: 20.07
• TPSA: 433.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 38
• Rotatable Bonds: 22
• Heavy Atoms: 166
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2388.87
LogP ≤ 5	20.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[8-bromo-9-[(4-methoxyphenyl)methyl]purin-6-yl]piperazine-1-carboxylate;tert-butyl 4-[9-[(4-methoxyphenyl)methyl]-8-(3-phenoxyprop-1-ynyl)purin-6-yl]piperazine-1-carboxylate;tert-butyl 4-[9-[(4-methoxyphenyl)methyl]purin-6-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;6-chloro-9-[(4-methoxyphenyl)methyl]purine;1-(chloromethyl)-4-methoxybenzene;6-chloro-7H-purine;prop-2-enoxybenzene?

The IUPAC name of tert-butyl 4-[8-bromo-9-[(4-methoxyphenyl)methyl]purin-6-yl]piperazine-1-carboxylate;tert-butyl 4-[9-[(4-methoxyphenyl)methyl]-8-(3-phenoxyprop-1-ynyl)purin-6-yl]piperazine-1-carboxylate;tert-butyl 4-[9-[(4-methoxyphenyl)methyl]purin-6-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;6-chloro-9-[(4-methoxyphenyl)methyl]purine;1-(chloromethyl)-4-methoxybenzene;6-chloro-7H-purine;prop-2-enoxybenzene (CID 160715805) is tert-butyl 4-[8-bromo-9-[(4-methoxyphenyl)methyl]purin-6-yl]piperazine-1-carboxylate;tert-butyl 4-[9-[(4-methoxyphenyl)methyl]-8-(3-phenoxyprop-1-ynyl)purin-6-yl]piperazine-1-carboxylate;tert-butyl 4-[9-[(4-methoxyphenyl)methyl]purin-6-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;6-chloro-9-[(4-methoxyphenyl)methyl]purine;1-(chloromethyl)-4-methoxybenzene;6-chloro-7H-purine;prop-2-enoxybenzene.

What is the SMILES notation for tert-butyl 4-[8-bromo-9-[(4-methoxyphenyl)methyl]purin-6-yl]piperazine-1-carboxylate;tert-butyl 4-[9-[(4-methoxyphenyl)methyl]-8-(3-phenoxyprop-1-ynyl)purin-6-yl]piperazine-1-carboxylate;tert-butyl 4-[9-[(4-methoxyphenyl)methyl]purin-6-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;6-chloro-9-[(4-methoxyphenyl)methyl]purine;1-(chloromethyl)-4-methoxybenzene;6-chloro-7H-purine;prop-2-enoxybenzene?

The canonical SMILES for tert-butyl 4-[8-bromo-9-[(4-methoxyphenyl)methyl]purin-6-yl]piperazine-1-carboxylate;tert-butyl 4-[9-[(4-methoxyphenyl)methyl]-8-(3-phenoxyprop-1-ynyl)purin-6-yl]piperazine-1-carboxylate;tert-butyl 4-[9-[(4-methoxyphenyl)methyl]purin-6-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;6-chloro-9-[(4-methoxyphenyl)methyl]purine;1-(chloromethyl)-4-methoxybenzene;6-chloro-7H-purine;prop-2-enoxybenzene is C=CCOc1ccccc1.CC(C)(C)OC(=O)N1CCNCC1.COc1ccc(CCl)cc1.COc1ccc(Cn2c(Br)nc3c(N4CCN(C(=O)OC(C)(C)C)CC4)ncnc32)cc1.COc1ccc(Cn2c(C#CCOc3ccccc3)nc3c(N4CCN(C(=O)OC(C)(C)C)CC4)ncnc32)cc1.COc1ccc(Cn2cnc3c(Cl)ncnc32)cc1.COc1ccc(Cn2cnc3c(N4CCN(C(=O)OC(C)(C)C)CC4)ncnc32)cc1.Clc1ncnc2nc[nH]c12.

What is the InChIKey of tert-butyl 4-[8-bromo-9-[(4-methoxyphenyl)methyl]purin-6-yl]piperazine-1-carboxylate;tert-butyl 4-[9-[(4-methoxyphenyl)methyl]-8-(3-phenoxyprop-1-ynyl)purin-6-yl]piperazine-1-carboxylate;tert-butyl 4-[9-[(4-methoxyphenyl)methyl]purin-6-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;6-chloro-9-[(4-methoxyphenyl)methyl]purine;1-(chloromethyl)-4-methoxybenzene;6-chloro-7H-purine;prop-2-enoxybenzene?

The InChIKey is RSLMVPJJEOVZFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N6O4.C22H27BrN6O3.C22H28N6O3.C13H11ClN4O.C9H18N2O2.C9H10O.C8H9ClO.C5H3ClN4/c1-31(2,3)41-30(38)36-18-16-35(17-19-36)28-27-29(33-22-32-28)37(21-23-12-14-24(39-4)15-13-23)26(34-27)11-8-20-40-25-9-6-5-7-10-25;1-22(2,3)32-21(30)28-11-9-27(10-12-28)18-17-19(25-14-24-18)29(20(23)26-17)13-15-5-7-16(31-4)8-6-15;1-22(2,3)31-21(29)27-11-9-26(10-12-27)19-18-20(24-14-23-19)28(15-25-18)13-16-5-7-17(30-4)8-6-16;1-19-10-4-2-9(3-5-10)6-18-8-17-11-12(14)15-7-16-13(11)18;1-9(2,3)13-8(12)11-6-4-10-5-7-11;1-2-8-10-9-6-4-3-5-7-9;1-10-8-4-2-7(6-9)3-5-8;6-4-3-5(9-1-7-3)10-2-8-4/h5-7,9-10,12-15,22H,16-21H2,1-4H3;5-8,14H,9-13H2,1-4H3;5-8,14-15H,9-13H2,1-4H3;2-5,7-8H,6H2,1H3;10H,4-7H2,1-3H3;2-7H,1,8H2;2-5H,6H2,1H3;1-2H,(H,7,8,9,10).

What are the key properties of tert-butyl 4-[8-bromo-9-[(4-methoxyphenyl)methyl]purin-6-yl]piperazine-1-carboxylate;tert-butyl 4-[9-[(4-methoxyphenyl)methyl]-8-(3-phenoxyprop-1-ynyl)purin-6-yl]piperazine-1-carboxylate;tert-butyl 4-[9-[(4-methoxyphenyl)methyl]purin-6-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;6-chloro-9-[(4-methoxyphenyl)methyl]purine;1-(chloromethyl)-4-methoxybenzene;6-chloro-7H-purine;prop-2-enoxybenzene?

tert-butyl 4-[8-bromo-9-[(4-methoxyphenyl)methyl]purin-6-yl]piperazine-1-carboxylate;tert-butyl 4-[9-[(4-methoxyphenyl)methyl]-8-(3-phenoxyprop-1-ynyl)purin-6-yl]piperazine-1-carboxylate;tert-butyl 4-[9-[(4-methoxyphenyl)methyl]purin-6-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;6-chloro-9-[(4-methoxyphenyl)methyl]purine;1-(chloromethyl)-4-methoxybenzene;6-chloro-7H-purine;prop-2-enoxybenzene has a molecular weight of 2388.87 g/mol, XLogP of 20.07, 22 rotatable bonds, 2 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[8-bromo-9-[(4-methoxyphenyl)methyl]purin-6-yl]piperazine-1-carboxylate;tert-butyl 4-[9-[(4-methoxyphenyl)methyl]-8-(3-phenoxyprop-1-ynyl)purin-6-yl]piperazine-1-carboxylate;tert-butyl 4-[9-[(4-methoxyphenyl)methyl]purin-6-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;6-chloro-9-[(4-methoxyphenyl)methyl]purine;1-(chloromethyl)-4-methoxybenzene;6-chloro-7H-purine;prop-2-enoxybenzene is sourced from PubChem (CID 160715805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).