2-N-(4-aminocyclohexyl)-6-N-[(3-iodophenyl)methyl]-9-propan-2-ylpurine-2,6-diamine;2-N-(4-aminocyclohexyl)-9-propan-2-yl-6-N-[(3-thiophen-3-ylphenyl)methyl]purine-2,6-diamine;tert-butyl N-[4-[[6-[(3-iodophenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]carbamate;tert-butyl N-[4-[[9-propan-2-yl-6-[(3-thiophen-3-ylphenyl)methylamino]purin-2-yl]amino]cyclohexyl]carbamate;2-chloro-N-[(3-iodophenyl)methyl]-9-propan-2-ylpurin-6-amine;2-chloro-N-[(3-iodophenyl)methyl]-7H-purin-6-amine;cyclohexane-1,4-diamine;ethanol;(3-iodophenyl)methanamine;2-iodopropane;N-[4-[[9-propan-2-yl-6-[(3-thiophen-3-ylphenyl)methylamino]purin-2-yl]amino]cyclohexyl]acetamide;thiophen-3-ylboronic acid

C178H231BCl2I6N48O8S4 — CID 160677637

IUPAC2-N-(4-aminocyclohexyl)-6-N-[(3-iodophenyl)methyl]-9-propan-2-ylpurine-2,6-diamine;2-N-(4-aminocyclohexyl)-9-propan-2-yl-6-N-[(3-thiophen-3-ylphenyl)methyl]purine-2,6-diamine;tert-butyl N-[4-[[6-[(3-iodophenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]carbamate;tert-butyl N-[4-[[9-propan-2-yl-6-[(3-thiophen-3-ylphenyl)methylamino]purin-2-yl]amino]cyclohexyl]carbamate;2-chloro-N-[(3-iodophenyl)methyl]-9-propan-2-ylpurin-6-amine;2-chloro-N-[(3-iodophenyl)methyl]-7H-purin-6-amine;cyclohexane-1,4-diamine;ethanol;(3-iodophenyl)methanamine;2-iodopropane;N-[4-[[9-propan-2-yl-6-[(3-thiophen-3-ylphenyl)methylamino]purin-2-yl]amino]cyclohexyl]acetamide;thiophen-3-ylboronic acid
SMILESCC(=O)NC1CCC(Nc2nc(NCc3cccc(-c4ccsc4)c3)c3ncn(C(C)C)c3n2)CC1.CC(C)I.CC(C)n1cnc2c(NCc3cccc(-c4ccsc4)c3)nc(NC3CCC(N)CC3)nc21.CC(C)n1cnc2c(NCc3cccc(-c4ccsc4)c3)nc(NC3CCC(NC(=O)OC(C)(C)C)CC3)nc21.CC(C)n1cnc2c(NCc3cccc(I)c3)nc(Cl)nc21.CC(C)n1cnc2c(NCc3cccc(I)c3)nc(NC3CCC(N)CC3)nc21.CC(C)n1cnc2c(NCc3cccc(I)c3)nc(NC3CCC(NC(=O)OC(C)(C)C)CC3)nc21.CCO.Clc1nc(NCc2cccc(I)c2)c2[nH]cnc2n1.NC1CCC(N)CC1.NCc1cccc(I)c1.OB(O)c1ccsc1
InChIInChI=1S/C30H39N7O2S.C27H33N7OS.C26H36IN7O2.C25H31N7S.C21H28IN7.C15H15ClIN5.C12H9ClIN5.C7H8IN.C6H14N2.C4H5BO2S.C3H7I.C2H6O/c1-19(2)37-18-32-25-26(31-16-20-7-6-8-21(15-20)22-13-14-40-17-22)35-28(36-27(25)37)33-23-9-11-24(12-10-23)34-29(38)39-30(3,4)5;1-17(2)34-16-29-24-25(28-14-19-5-4-6-20(13-19)21-11-12-36-15-21)32-27(33-26(24)34)31-23-9-7-22(8-10-23)30-18(3)35;1-16(2)34-15-29-21-22(28-14-17-7-6-8-18(27)13-17)32-24(33-23(21)34)30-19-9-11-20(12-10-19)31-25(35)36-26(3,4)5;1-16(2)32-15-28-22-23(27-13-17-4-3-5-18(12-17)19-10-11-33-14-19)30-25(31-24(22)32)29-21-8-6-20(26)7-9-21;1-13(2)29-12-25-18-19(24-11-14-4-3-5-15(22)10-14)27-21(28-20(18)29)26-17-8-6-16(23)7-9-17;1-9(2)22-8-19-12-13(20-15(16)21-14(12)22)18-7-10-4-3-5-11(17)6-10;13-12-18-10(9-11(19-12)17-6-16-9)15-5-7-2-1-3-8(14)4-7;8-7-3-1-2-6(4-7)5-9;7-5-1-2-6(8)4-3-5;6-5(7)4-1-2-8-3-4;1-3(2)4;1-2-3/h6-8,13-15,17-19,23-24H,9-12,16H2,1-5H3,(H,34,38)(H2,31,33,35,36);4-6,11-13,15-17,22-23H,7-10,14H2,1-3H3,(H,30,35)(H2,28,31,32,33);6-8,13,15-16,19-20H,9-12,14H2,1-5H3,(H,31,35)(H2,28,30,32,33);3-5,10-12,14-16,20-21H,6-9,13,26H2,1-2H3,(H2,27,29,30,31);3-5,10,12-13,16-17H,6-9,11,23H2,1-2H3,(H2,24,26,27,28);3-6,8-9H,7H2,1-2H3,(H,18,20,21);1-4,6H,5H2,(H2,15,16,17,18,19);1-4H,5,9H2;5-6H,1-4,7-8H2;1-3,6-7H;3H,1-2H3;3H,2H2,1H3
InChIKeyRNSPWBUEAYDLOB-UHFFFAOYSA-N
MW4142.54 g/mol
LogP38.93
Rot. Bonds45

About 2-N-(4-aminocyclohexyl)-6-N-[(3-iodophenyl)methyl]-9-propan-2-ylpurine-2,6-diamine;2-N-(4-aminocyclohexyl)-9-propan-2-yl-6-N-[(3-thiophen-3-ylphenyl)methyl]purine-2,6-diamine;tert-butyl N-[4-[[6-[(3-iodophenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]carbamate;tert-butyl N-[4-[[9-propan-2-yl-6-[(3-thiophen-3-ylphenyl)methylamino]purin-2-yl]amino]cyclohexyl]carbamate;2-chloro-N-[(3-iodophenyl)methyl]-9-propan-2-ylpurin-6-amine;2-chloro-N-[(3-iodophenyl)methyl]-7H-purin-6-amine;cyclohexane-1,4-diamine;ethanol;(3-iodophenyl)methanamine;2-iodopropane;N-[4-[[9-propan-2-yl-6-[(3-thiophen-3-ylphenyl)methylamino]purin-2-yl]amino]cyclohexyl]acetamide;thiophen-3-ylboronic acid

2-N-(4-aminocyclohexyl)-6-N-[(3-iodophenyl)methyl]-9-propan-2-ylpurine-2,6-diamine;2-N-(4-aminocyclohexyl)-9-propan-2-yl-6-N-[(3-thiophen-3-ylphenyl)methyl]purine-2,6-diamine;tert-butyl N-[4-[[6-[(3-iodophenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]carbamate;tert-butyl N-[4-[[9-propan-2-yl-6-[(3-thiophen-3-ylphenyl)methylamino]purin-2-yl]amino]cyclohexyl]carbamate;2-chloro-N-[(3-iodophenyl)methyl]-9-propan-2-ylpurin-6-amine;2-chloro-N-[(3-iodophenyl)methyl]-7H-purin-6-amine;cyclohexane-1,4-diamine;ethanol;(3-iodophenyl)methanamine;2-iodopropane;N-[4-[[9-propan-2-yl-6-[(3-thiophen-3-ylphenyl)methylamino]purin-2-yl]amino]cyclohexyl]acetamide;thiophen-3-ylboronic acid (PubChem CID 160677637) has the molecular formula C178H231BCl2I6N48O8S4 and a molecular weight of 4142.54 g/mol. Its IUPAC name is 2-N-(4-aminocyclohexyl)-6-N-[(3-iodophenyl)methyl]-9-propan-2-ylpurine-2,6-diamine;2-N-(4-aminocyclohexyl)-9-propan-2-yl-6-N-[(3-thiophen-3-ylphenyl)methyl]purine-2,6-diamine;tert-butyl N-[4-[[6-[(3-iodophenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]carbamate;tert-butyl N-[4-[[9-propan-2-yl-6-[(3-thiophen-3-ylphenyl)methylamino]purin-2-yl]amino]cyclohexyl]carbamate;2-chloro-N-[(3-iodophenyl)methyl]-9-propan-2-ylpurin-6-amine;2-chloro-N-[(3-iodophenyl)methyl]-7H-purin-6-amine;cyclohexane-1,4-diamine;ethanol;(3-iodophenyl)methanamine;2-iodopropane;N-[4-[[9-propan-2-yl-6-[(3-thiophen-3-ylphenyl)methylamino]purin-2-yl]amino]cyclohexyl]acetamide;thiophen-3-ylboronic acid.

Molecular Properties

Compound Name2-N-(4-aminocyclohexyl)-6-N-[(3-iodophenyl)methyl]-9-propan-2-ylpurine-2,6-diamine;2-N-(4-aminocyclohexyl)-9-propan-2-yl-6-N-[(3-thiophen-3-ylphenyl)methyl]purine-2,6-diamine;tert-butyl N-[4-[[6-[(3-iodophenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]carbamate;tert-butyl N-[4-[[9-propan-2-yl-6-[(3-thiophen-3-ylphenyl)methylamino]purin-2-yl]amino]cyclohexyl]carbamate;2-chloro-N-[(3-iodophenyl)methyl]-9-propan-2-ylpurin-6-amine;2-chloro-N-[(3-iodophenyl)methyl]-7H-purin-6-amine;cyclohexane-1,4-diamine;ethanol;(3-iodophenyl)methanamine;2-iodopropane;N-[4-[[9-propan-2-yl-6-[(3-thiophen-3-ylphenyl)methylamino]purin-2-yl]amino]cyclohexyl]acetamide;thiophen-3-ylboronic acid
PubChem CID160677637
Molecular FormulaC178H231BCl2I6N48O8S4
Molecular Weight4142.54 g/mol
Exact Mass4139.18
IUPAC Name2-N-(4-aminocyclohexyl)-6-N-[(3-iodophenyl)methyl]-9-propan-2-ylpurine-2,6-diamine;2-N-(4-aminocyclohexyl)-9-propan-2-yl-6-N-[(3-thiophen-3-ylphenyl)methyl]purine-2,6-diamine;tert-butyl N-[4-[[6-[(3-iodophenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]carbamate;tert-butyl N-[4-[[9-propan-2-yl-6-[(3-thiophen-3-ylphenyl)methylamino]purin-2-yl]amino]cyclohexyl]carbamate;2-chloro-N-[(3-iodophenyl)methyl]-9-propan-2-ylpurin-6-amine;2-chloro-N-[(3-iodophenyl)methyl]-7H-purin-6-amine;cyclohexane-1,4-diamine;ethanol;(3-iodophenyl)methanamine;2-iodopropane;N-[4-[[9-propan-2-yl-6-[(3-thiophen-3-ylphenyl)methylamino]purin-2-yl]amino]cyclohexyl]acetamide;thiophen-3-ylboronic acid
SMILESCC(=O)NC1CCC(Nc2nc(NCc3cccc(-c4ccsc4)c3)c3ncn(C(C)C)c3n2)CC1.CC(C)I.CC(C)n1cnc2c(NCc3cccc(-c4ccsc4)c3)nc(NC3CCC(N)CC3)nc21.CC(C)n1cnc2c(NCc3cccc(-c4ccsc4)c3)nc(NC3CCC(NC(=O)OC(C)(C)C)CC3)nc21.CC(C)n1cnc2c(NCc3cccc(I)c3)nc(Cl)nc21.CC(C)n1cnc2c(NCc3cccc(I)c3)nc(NC3CCC(N)CC3)nc21.CC(C)n1cnc2c(NCc3cccc(I)c3)nc(NC3CCC(NC(=O)OC(C)(C)C)CC3)nc21.CCO.Clc1nc(NCc2cccc(I)c2)c2[nH]cnc2n1.NC1CCC(N)CC1.NCc1cccc(I)c1.OB(O)c1ccsc1
InChIInChI=1S/C30H39N7O2S.C27H33N7OS.C26H36IN7O2.C25H31N7S.C21H28IN7.C15H15ClIN5.C12H9ClIN5.C7H8IN.C6H14N2.C4H5BO2S.C3H7I.C2H6O/c1-19(2)37-18-32-25-26(31-16-20-7-6-8-21(15-20)22-13-14-40-17-22)35-28(36-27(25)37)33-23-9-11-24(12-10-23)34-29(38)39-30(3,4)5;1-17(2)34-16-29-24-25(28-14-19-5-4-6-20(13-19)21-11-12-36-15-21)32-27(33-26(24)34)31-23-9-7-22(8-10-23)30-18(3)35;1-16(2)34-15-29-21-22(28-14-17-7-6-8-18(27)13-17)32-24(33-23(21)34)30-19-9-11-20(12-10-19)31-25(35)36-26(3,4)5;1-16(2)32-15-28-22-23(27-13-17-4-3-5-18(12-17)19-10-11-33-14-19)30-25(31-24(22)32)29-21-8-6-20(26)7-9-21;1-13(2)29-12-25-18-19(24-11-14-4-3-5-15(22)10-14)27-21(28-20(18)29)26-17-8-6-16(23)7-9-17;1-9(2)22-8-19-12-13(20-15(16)21-14(12)22)18-7-10-4-3-5-11(17)6-10;13-12-18-10(9-11(19-12)17-6-16-9)15-5-7-2-1-3-8(14)4-7;8-7-3-1-2-6(4-7)5-9;7-5-1-2-6(8)4-3-5;6-5(7)4-1-2-8-3-4;1-3(2)4;1-2-3/h6-8,13-15,17-19,23-24H,9-12,16H2,1-5H3,(H,34,38)(H2,31,33,35,36);4-6,11-13,15-17,22-23H,7-10,14H2,1-3H3,(H,30,35)(H2,28,31,32,33);6-8,13,15-16,19-20H,9-12,14H2,1-5H3,(H,31,35)(H2,28,30,32,33);3-5,10-12,14-16,20-21H,6-9,13,26H2,1-2H3,(H2,27,29,30,31);3-5,10,12-13,16-17H,6-9,11,23H2,1-2H3,(H2,24,26,27,28);3-6,8-9H,7H2,1-2H3,(H,18,20,21);1-4,6H,5H2,(H2,15,16,17,18,19);1-4H,5,9H2;5-6H,1-4,7-8H2;1-3,6-7H;3H,1-2H3;3H,2H2,1H3
InChIKeyRNSPWBUEAYDLOB-UHFFFAOYSA-N
XLogP38.93
TPSA756.97 Ų
H-Bond Donors24
H-Bond Acceptors56
Rotatable Bonds45
Heavy Atoms247
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004142.54
LogP ≤ 538.93
H-Bond Donors ≤ 524
H-Bond Acceptors ≤ 1056

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze 2-N-(4-aminocyclohexyl)-6-N-[(3-iodophenyl)methyl]-9-propan-2-ylpurine-2,6-diamine;2-N-(4-aminocyclohexyl)-9-propan-2-yl-6-N-[(3-thiophen-3-ylphenyl)methyl]purine-2,6-diamine;tert-butyl N-[4-[[6-[(3-iodophenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]carbamate;tert-butyl N-[4-[[9-propan-2-yl-6-[(3-thiophen-3-ylphenyl)methylamino]purin-2-yl]amino]cyclohexyl]carbamate;2-chloro-N-[(3-iodophenyl)methyl]-9-propan-2-ylpurin-6-amine;2-chloro-N-[(3-iodophenyl)methyl]-7H-purin-6-amine;cyclohexane-1,4-diamine;ethanol;(3-iodophenyl)methanamine;2-iodopropane;N-[4-[[9-propan-2-yl-6-[(3-thiophen-3-ylphenyl)methylamino]purin-2-yl]amino]cyclohexyl]acetamide;thiophen-3-ylboronic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-N-(4-aminocyclohexyl)-6-N-[(3-iodophenyl)methyl]-9-propan-2-ylpurine-2,6-diamine;2-N-(4-aminocyclohexyl)-9-propan-2-yl-6-N-[(3-thiophen-3-ylphenyl)methyl]purine-2,6-diamine;tert-butyl N-[4-[[6-[(3-iodophenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]carbamate;tert-butyl N-[4-[[9-propan-2-yl-6-[(3-thiophen-3-ylphenyl)methylamino]purin-2-yl]amino]cyclohexyl]carbamate;2-chloro-N-[(3-iodophenyl)methyl]-9-propan-2-ylpurin-6-amine;2-chloro-N-[(3-iodophenyl)methyl]-7H-purin-6-amine;cyclohexane-1,4-diamine;ethanol;(3-iodophenyl)methanamine;2-iodopropane;N-[4-[[9-propan-2-yl-6-[(3-thiophen-3-ylphenyl)methylamino]purin-2-yl]amino]cyclohexyl]acetamide;thiophen-3-ylboronic acid?
The IUPAC name of 2-N-(4-aminocyclohexyl)-6-N-[(3-iodophenyl)methyl]-9-propan-2-ylpurine-2,6-diamine;2-N-(4-aminocyclohexyl)-9-propan-2-yl-6-N-[(3-thiophen-3-ylphenyl)methyl]purine-2,6-diamine;tert-butyl N-[4-[[6-[(3-iodophenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]carbamate;tert-butyl N-[4-[[9-propan-2-yl-6-[(3-thiophen-3-ylphenyl)methylamino]purin-2-yl]amino]cyclohexyl]carbamate;2-chloro-N-[(3-iodophenyl)methyl]-9-propan-2-ylpurin-6-amine;2-chloro-N-[(3-iodophenyl)methyl]-7H-purin-6-amine;cyclohexane-1,4-diamine;ethanol;(3-iodophenyl)methanamine;2-iodopropane;N-[4-[[9-propan-2-yl-6-[(3-thiophen-3-ylphenyl)methylamino]purin-2-yl]amino]cyclohexyl]acetamide;thiophen-3-ylboronic acid (CID 160677637) is 2-N-(4-aminocyclohexyl)-6-N-[(3-iodophenyl)methyl]-9-propan-2-ylpurine-2,6-diamine;2-N-(4-aminocyclohexyl)-9-propan-2-yl-6-N-[(3-thiophen-3-ylphenyl)methyl]purine-2,6-diamine;tert-butyl N-[4-[[6-[(3-iodophenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]carbamate;tert-butyl N-[4-[[9-propan-2-yl-6-[(3-thiophen-3-ylphenyl)methylamino]purin-2-yl]amino]cyclohexyl]carbamate;2-chloro-N-[(3-iodophenyl)methyl]-9-propan-2-ylpurin-6-amine;2-chloro-N-[(3-iodophenyl)methyl]-7H-purin-6-amine;cyclohexane-1,4-diamine;ethanol;(3-iodophenyl)methanamine;2-iodopropane;N-[4-[[9-propan-2-yl-6-[(3-thiophen-3-ylphenyl)methylamino]purin-2-yl]amino]cyclohexyl]acetamide;thiophen-3-ylboronic acid.
What is the SMILES notation for 2-N-(4-aminocyclohexyl)-6-N-[(3-iodophenyl)methyl]-9-propan-2-ylpurine-2,6-diamine;2-N-(4-aminocyclohexyl)-9-propan-2-yl-6-N-[(3-thiophen-3-ylphenyl)methyl]purine-2,6-diamine;tert-butyl N-[4-[[6-[(3-iodophenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]carbamate;tert-butyl N-[4-[[9-propan-2-yl-6-[(3-thiophen-3-ylphenyl)methylamino]purin-2-yl]amino]cyclohexyl]carbamate;2-chloro-N-[(3-iodophenyl)methyl]-9-propan-2-ylpurin-6-amine;2-chloro-N-[(3-iodophenyl)methyl]-7H-purin-6-amine;cyclohexane-1,4-diamine;ethanol;(3-iodophenyl)methanamine;2-iodopropane;N-[4-[[9-propan-2-yl-6-[(3-thiophen-3-ylphenyl)methylamino]purin-2-yl]amino]cyclohexyl]acetamide;thiophen-3-ylboronic acid?
The canonical SMILES for 2-N-(4-aminocyclohexyl)-6-N-[(3-iodophenyl)methyl]-9-propan-2-ylpurine-2,6-diamine;2-N-(4-aminocyclohexyl)-9-propan-2-yl-6-N-[(3-thiophen-3-ylphenyl)methyl]purine-2,6-diamine;tert-butyl N-[4-[[6-[(3-iodophenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]carbamate;tert-butyl N-[4-[[9-propan-2-yl-6-[(3-thiophen-3-ylphenyl)methylamino]purin-2-yl]amino]cyclohexyl]carbamate;2-chloro-N-[(3-iodophenyl)methyl]-9-propan-2-ylpurin-6-amine;2-chloro-N-[(3-iodophenyl)methyl]-7H-purin-6-amine;cyclohexane-1,4-diamine;ethanol;(3-iodophenyl)methanamine;2-iodopropane;N-[4-[[9-propan-2-yl-6-[(3-thiophen-3-ylphenyl)methylamino]purin-2-yl]amino]cyclohexyl]acetamide;thiophen-3-ylboronic acid is CC(=O)NC1CCC(Nc2nc(NCc3cccc(-c4ccsc4)c3)c3ncn(C(C)C)c3n2)CC1.CC(C)I.CC(C)n1cnc2c(NCc3cccc(-c4ccsc4)c3)nc(NC3CCC(N)CC3)nc21.CC(C)n1cnc2c(NCc3cccc(-c4ccsc4)c3)nc(NC3CCC(NC(=O)OC(C)(C)C)CC3)nc21.CC(C)n1cnc2c(NCc3cccc(I)c3)nc(Cl)nc21.CC(C)n1cnc2c(NCc3cccc(I)c3)nc(NC3CCC(N)CC3)nc21.CC(C)n1cnc2c(NCc3cccc(I)c3)nc(NC3CCC(NC(=O)OC(C)(C)C)CC3)nc21.CCO.Clc1nc(NCc2cccc(I)c2)c2[nH]cnc2n1.NC1CCC(N)CC1.NCc1cccc(I)c1.OB(O)c1ccsc1.
What is the InChIKey of 2-N-(4-aminocyclohexyl)-6-N-[(3-iodophenyl)methyl]-9-propan-2-ylpurine-2,6-diamine;2-N-(4-aminocyclohexyl)-9-propan-2-yl-6-N-[(3-thiophen-3-ylphenyl)methyl]purine-2,6-diamine;tert-butyl N-[4-[[6-[(3-iodophenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]carbamate;tert-butyl N-[4-[[9-propan-2-yl-6-[(3-thiophen-3-ylphenyl)methylamino]purin-2-yl]amino]cyclohexyl]carbamate;2-chloro-N-[(3-iodophenyl)methyl]-9-propan-2-ylpurin-6-amine;2-chloro-N-[(3-iodophenyl)methyl]-7H-purin-6-amine;cyclohexane-1,4-diamine;ethanol;(3-iodophenyl)methanamine;2-iodopropane;N-[4-[[9-propan-2-yl-6-[(3-thiophen-3-ylphenyl)methylamino]purin-2-yl]amino]cyclohexyl]acetamide;thiophen-3-ylboronic acid?
The InChIKey is RNSPWBUEAYDLOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N7O2S.C27H33N7OS.C26H36IN7O2.C25H31N7S.C21H28IN7.C15H15ClIN5.C12H9ClIN5.C7H8IN.C6H14N2.C4H5BO2S.C3H7I.C2H6O/c1-19(2)37-18-32-25-26(31-16-20-7-6-8-21(15-20)22-13-14-40-17-22)35-28(36-27(25)37)33-23-9-11-24(12-10-23)34-29(38)39-30(3,4)5;1-17(2)34-16-29-24-25(28-14-19-5-4-6-20(13-19)21-11-12-36-15-21)32-27(33-26(24)34)31-23-9-7-22(8-10-23)30-18(3)35;1-16(2)34-15-29-21-22(28-14-17-7-6-8-18(27)13-17)32-24(33-23(21)34)30-19-9-11-20(12-10-19)31-25(35)36-26(3,4)5;1-16(2)32-15-28-22-23(27-13-17-4-3-5-18(12-17)19-10-11-33-14-19)30-25(31-24(22)32)29-21-8-6-20(26)7-9-21;1-13(2)29-12-25-18-19(24-11-14-4-3-5-15(22)10-14)27-21(28-20(18)29)26-17-8-6-16(23)7-9-17;1-9(2)22-8-19-12-13(20-15(16)21-14(12)22)18-7-10-4-3-5-11(17)6-10;13-12-18-10(9-11(19-12)17-6-16-9)15-5-7-2-1-3-8(14)4-7;8-7-3-1-2-6(4-7)5-9;7-5-1-2-6(8)4-3-5;6-5(7)4-1-2-8-3-4;1-3(2)4;1-2-3/h6-8,13-15,17-19,23-24H,9-12,16H2,1-5H3,(H,34,38)(H2,31,33,35,36);4-6,11-13,15-17,22-23H,7-10,14H2,1-3H3,(H,30,35)(H2,28,31,32,33);6-8,13,15-16,19-20H,9-12,14H2,1-5H3,(H,31,35)(H2,28,30,32,33);3-5,10-12,14-16,20-21H,6-9,13,26H2,1-2H3,(H2,27,29,30,31);3-5,10,12-13,16-17H,6-9,11,23H2,1-2H3,(H2,24,26,27,28);3-6,8-9H,7H2,1-2H3,(H,18,20,21);1-4,6H,5H2,(H2,15,16,17,18,19);1-4H,5,9H2;5-6H,1-4,7-8H2;1-3,6-7H;3H,1-2H3;3H,2H2,1H3.
What are the key properties of 2-N-(4-aminocyclohexyl)-6-N-[(3-iodophenyl)methyl]-9-propan-2-ylpurine-2,6-diamine;2-N-(4-aminocyclohexyl)-9-propan-2-yl-6-N-[(3-thiophen-3-ylphenyl)methyl]purine-2,6-diamine;tert-butyl N-[4-[[6-[(3-iodophenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]carbamate;tert-butyl N-[4-[[9-propan-2-yl-6-[(3-thiophen-3-ylphenyl)methylamino]purin-2-yl]amino]cyclohexyl]carbamate;2-chloro-N-[(3-iodophenyl)methyl]-9-propan-2-ylpurin-6-amine;2-chloro-N-[(3-iodophenyl)methyl]-7H-purin-6-amine;cyclohexane-1,4-diamine;ethanol;(3-iodophenyl)methanamine;2-iodopropane;N-[4-[[9-propan-2-yl-6-[(3-thiophen-3-ylphenyl)methylamino]purin-2-yl]amino]cyclohexyl]acetamide;thiophen-3-ylboronic acid?
2-N-(4-aminocyclohexyl)-6-N-[(3-iodophenyl)methyl]-9-propan-2-ylpurine-2,6-diamine;2-N-(4-aminocyclohexyl)-9-propan-2-yl-6-N-[(3-thiophen-3-ylphenyl)methyl]purine-2,6-diamine;tert-butyl N-[4-[[6-[(3-iodophenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]carbamate;tert-butyl N-[4-[[9-propan-2-yl-6-[(3-thiophen-3-ylphenyl)methylamino]purin-2-yl]amino]cyclohexyl]carbamate;2-chloro-N-[(3-iodophenyl)methyl]-9-propan-2-ylpurin-6-amine;2-chloro-N-[(3-iodophenyl)methyl]-7H-purin-6-amine;cyclohexane-1,4-diamine;ethanol;(3-iodophenyl)methanamine;2-iodopropane;N-[4-[[9-propan-2-yl-6-[(3-thiophen-3-ylphenyl)methylamino]purin-2-yl]amino]cyclohexyl]acetamide;thiophen-3-ylboronic acid has a molecular weight of 4142.54 g/mol, XLogP of 38.93, 45 rotatable bonds, 24 hydrogen bond donors, and 56 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-aminocyclohexyl)-6-N-[(3-iodophenyl)methyl]-9-propan-2-ylpurine-2,6-diamine;2-N-(4-aminocyclohexyl)-9-propan-2-yl-6-N-[(3-thiophen-3-ylphenyl)methyl]purine-2,6-diamine;tert-butyl N-[4-[[6-[(3-iodophenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]carbamate;tert-butyl N-[4-[[9-propan-2-yl-6-[(3-thiophen-3-ylphenyl)methylamino]purin-2-yl]amino]cyclohexyl]carbamate;2-chloro-N-[(3-iodophenyl)methyl]-9-propan-2-ylpurin-6-amine;2-chloro-N-[(3-iodophenyl)methyl]-7H-purin-6-amine;cyclohexane-1,4-diamine;ethanol;(3-iodophenyl)methanamine;2-iodopropane;N-[4-[[9-propan-2-yl-6-[(3-thiophen-3-ylphenyl)methylamino]purin-2-yl]amino]cyclohexyl]acetamide;thiophen-3-ylboronic acid is sourced from PubChem (CID 160677637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).