2-N-(4-aminocyclohexyl)-6-N-[(6-phenyl-3-pyridinyl)methyl]-9-propan-2-ylpurine-2,6-diamine;2-chloro-N-[(6-phenyl-3-pyridinyl)methyl]-9-propan-2-ylpurin-6-amine;2-chloro-N-[(6-phenyl-3-pyridinyl)methyl]-7H-purin-6-amine;6-chloropyridine-3-carboxamide;cyclohexane-1,4-diamine;ethanol;2-iodopropane;phenylboronic acid;6-phenylpyridine-3-carboxamide;(6-phenyl-3-pyridinyl)methanamine;N-[4-[[6-[(6-phenyl-3-pyridinyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]acetamide

C138H159BCl3IN36O6 — CID 159812664

IUPAC2-N-(4-aminocyclohexyl)-6-N-[(6-phenyl-3-pyridinyl)methyl]-9-propan-2-ylpurine-2,6-diamine;2-chloro-N-[(6-phenyl-3-pyridinyl)methyl]-9-propan-2-ylpurin-6-amine;2-chloro-N-[(6-phenyl-3-pyridinyl)methyl]-7H-purin-6-amine;6-chloropyridine-3-carboxamide;cyclohexane-1,4-diamine;ethanol;2-iodopropane;phenylboronic acid;6-phenylpyridine-3-carboxamide;(6-phenyl-3-pyridinyl)methanamine;N-[4-[[6-[(6-phenyl-3-pyridinyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]acetamide
SMILESCC(=O)NC1CCC(Nc2nc(NCc3ccc(-c4ccccc4)nc3)c3ncn(C(C)C)c3n2)CC1.CC(C)I.CC(C)n1cnc2c(NCc3ccc(-c4ccccc4)nc3)nc(Cl)nc21.CC(C)n1cnc2c(NCc3ccc(-c4ccccc4)nc3)nc(NC3CCC(N)CC3)nc21.CCO.Clc1nc(NCc2ccc(-c3ccccc3)nc2)c2[nH]cnc2n1.NC(=O)c1ccc(-c2ccccc2)nc1.NC(=O)c1ccc(Cl)nc1.NC1CCC(N)CC1.NCc1ccc(-c2ccccc2)nc1.OB(O)c1ccccc1
InChIInChI=1S/C28H34N8O.C26H32N8.C20H19ClN6.C17H13ClN6.C12H10N2O.C12H12N2.C6H7BO2.C6H5ClN2O.C6H14N2.C3H7I.C2H6O/c1-18(2)36-17-31-25-26(30-16-20-9-14-24(29-15-20)21-7-5-4-6-8-21)34-28(35-27(25)36)33-23-12-10-22(11-13-23)32-19(3)37;1-17(2)34-16-30-23-24(32-26(33-25(23)34)31-21-11-9-20(27)10-12-21)29-15-18-8-13-22(28-14-18)19-6-4-3-5-7-19;1-13(2)27-12-24-17-18(25-20(21)26-19(17)27)23-11-14-8-9-16(22-10-14)15-6-4-3-5-7-15;18-17-23-15(14-16(24-17)22-10-21-14)20-9-11-6-7-13(19-8-11)12-4-2-1-3-5-12;13-12(15)10-6-7-11(14-8-10)9-4-2-1-3-5-9;13-8-10-6-7-12(14-9-10)11-4-2-1-3-5-11;8-7(9)6-4-2-1-3-5-6;7-5-2-1-4(3-9-5)6(8)10;7-5-1-2-6(8)4-3-5;1-3(2)4;1-2-3/h4-9,14-15,17-18,22-23H,10-13,16H2,1-3H3,(H,32,37)(H2,30,33,34,35);3-8,13-14,16-17,20-21H,9-12,15,27H2,1-2H3,(H2,29,31,32,33);3-10,12-13H,11H2,1-2H3,(H,23,25,26);1-8,10H,9H2,(H2,20,21,22,23,24);1-8H,(H2,13,15);1-7,9H,8,13H2;1-5,8-9H;1-3H,(H2,8,10);5-6H,1-4,7-8H2;3H,1-2H3;3H,2H2,1H3
InChIKeyNLFNZBVCRMKXPO-UHFFFAOYSA-N
MW2662.11 g/mol
LogP24.42
Rot. Bonds30

About 2-N-(4-aminocyclohexyl)-6-N-[(6-phenyl-3-pyridinyl)methyl]-9-propan-2-ylpurine-2,6-diamine;2-chloro-N-[(6-phenyl-3-pyridinyl)methyl]-9-propan-2-ylpurin-6-amine;2-chloro-N-[(6-phenyl-3-pyridinyl)methyl]-7H-purin-6-amine;6-chloropyridine-3-carboxamide;cyclohexane-1,4-diamine;ethanol;2-iodopropane;phenylboronic acid;6-phenylpyridine-3-carboxamide;(6-phenyl-3-pyridinyl)methanamine;N-[4-[[6-[(6-phenyl-3-pyridinyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]acetamide

2-N-(4-aminocyclohexyl)-6-N-[(6-phenyl-3-pyridinyl)methyl]-9-propan-2-ylpurine-2,6-diamine;2-chloro-N-[(6-phenyl-3-pyridinyl)methyl]-9-propan-2-ylpurin-6-amine;2-chloro-N-[(6-phenyl-3-pyridinyl)methyl]-7H-purin-6-amine;6-chloropyridine-3-carboxamide;cyclohexane-1,4-diamine;ethanol;2-iodopropane;phenylboronic acid;6-phenylpyridine-3-carboxamide;(6-phenyl-3-pyridinyl)methanamine;N-[4-[[6-[(6-phenyl-3-pyridinyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]acetamide (PubChem CID 159812664) has the molecular formula C138H159BCl3IN36O6 and a molecular weight of 2662.11 g/mol. Its IUPAC name is 2-N-(4-aminocyclohexyl)-6-N-[(6-phenyl-3-pyridinyl)methyl]-9-propan-2-ylpurine-2,6-diamine;2-chloro-N-[(6-phenyl-3-pyridinyl)methyl]-9-propan-2-ylpurin-6-amine;2-chloro-N-[(6-phenyl-3-pyridinyl)methyl]-7H-purin-6-amine;6-chloropyridine-3-carboxamide;cyclohexane-1,4-diamine;ethanol;2-iodopropane;phenylboronic acid;6-phenylpyridine-3-carboxamide;(6-phenyl-3-pyridinyl)methanamine;N-[4-[[6-[(6-phenyl-3-pyridinyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]acetamide.

Molecular Properties

Compound Name2-N-(4-aminocyclohexyl)-6-N-[(6-phenyl-3-pyridinyl)methyl]-9-propan-2-ylpurine-2,6-diamine;2-chloro-N-[(6-phenyl-3-pyridinyl)methyl]-9-propan-2-ylpurin-6-amine;2-chloro-N-[(6-phenyl-3-pyridinyl)methyl]-7H-purin-6-amine;6-chloropyridine-3-carboxamide;cyclohexane-1,4-diamine;ethanol;2-iodopropane;phenylboronic acid;6-phenylpyridine-3-carboxamide;(6-phenyl-3-pyridinyl)methanamine;N-[4-[[6-[(6-phenyl-3-pyridinyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]acetamide
PubChem CID159812664
Molecular FormulaC138H159BCl3IN36O6
Molecular Weight2662.11 g/mol
Exact Mass2659.14
IUPAC Name2-N-(4-aminocyclohexyl)-6-N-[(6-phenyl-3-pyridinyl)methyl]-9-propan-2-ylpurine-2,6-diamine;2-chloro-N-[(6-phenyl-3-pyridinyl)methyl]-9-propan-2-ylpurin-6-amine;2-chloro-N-[(6-phenyl-3-pyridinyl)methyl]-7H-purin-6-amine;6-chloropyridine-3-carboxamide;cyclohexane-1,4-diamine;ethanol;2-iodopropane;phenylboronic acid;6-phenylpyridine-3-carboxamide;(6-phenyl-3-pyridinyl)methanamine;N-[4-[[6-[(6-phenyl-3-pyridinyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]acetamide
SMILESCC(=O)NC1CCC(Nc2nc(NCc3ccc(-c4ccccc4)nc3)c3ncn(C(C)C)c3n2)CC1.CC(C)I.CC(C)n1cnc2c(NCc3ccc(-c4ccccc4)nc3)nc(Cl)nc21.CC(C)n1cnc2c(NCc3ccc(-c4ccccc4)nc3)nc(NC3CCC(N)CC3)nc21.CCO.Clc1nc(NCc2ccc(-c3ccccc3)nc2)c2[nH]cnc2n1.NC(=O)c1ccc(-c2ccccc2)nc1.NC(=O)c1ccc(Cl)nc1.NC1CCC(N)CC1.NCc1ccc(-c2ccccc2)nc1.OB(O)c1ccccc1
InChIInChI=1S/C28H34N8O.C26H32N8.C20H19ClN6.C17H13ClN6.C12H10N2O.C12H12N2.C6H7BO2.C6H5ClN2O.C6H14N2.C3H7I.C2H6O/c1-18(2)36-17-31-25-26(30-16-20-9-14-24(29-15-20)21-7-5-4-6-8-21)34-28(35-27(25)36)33-23-12-10-22(11-13-23)32-19(3)37;1-17(2)34-16-30-23-24(32-26(33-25(23)34)31-21-11-9-20(27)10-12-21)29-15-18-8-13-22(28-14-18)19-6-4-3-5-7-19;1-13(2)27-12-24-17-18(25-20(21)26-19(17)27)23-11-14-8-9-16(22-10-14)15-6-4-3-5-7-15;18-17-23-15(14-16(24-17)22-10-21-14)20-9-11-6-7-13(19-8-11)12-4-2-1-3-5-12;13-12(15)10-6-7-11(14-8-10)9-4-2-1-3-5-9;13-8-10-6-7-12(14-9-10)11-4-2-1-3-5-11;8-7(9)6-4-2-1-3-5-6;7-5-2-1-4(3-9-5)6(8)10;7-5-1-2-6(8)4-3-5;1-3(2)4;1-2-3/h4-9,14-15,17-18,22-23H,10-13,16H2,1-3H3,(H,32,37)(H2,30,33,34,35);3-8,13-14,16-17,20-21H,9-12,15,27H2,1-2H3,(H2,29,31,32,33);3-10,12-13H,11H2,1-2H3,(H,23,25,26);1-8,10H,9H2,(H2,20,21,22,23,24);1-8H,(H2,13,15);1-7,9H,8,13H2;1-5,8-9H;1-3H,(H2,8,10);5-6H,1-4,7-8H2;3H,1-2H3;3H,2H2,1H3
InChIKeyNLFNZBVCRMKXPO-UHFFFAOYSA-N
XLogP24.42
TPSA627.72 Ų
H-Bond Donors17
H-Bond Acceptors38
Rotatable Bonds30
Heavy Atoms185
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002662.11
LogP ≤ 524.42
H-Bond Donors ≤ 517
H-Bond Acceptors ≤ 1038

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'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-[(6-phenyl-3-pyridinyl)methyl]-9-propan-2-ylpurine-2,6-diamine;2-chloro-N-[(6-phenyl-3-pyridinyl)methyl]-9-propan-2-ylpurin-6-amine;2-chloro-N-[(6-phenyl-3-pyridinyl)methyl]-7H-purin-6-amine;6-chloropyridine-3-carboxamide;cyclohexane-1,4-diamine;ethanol;2-iodopropane;phenylboronic acid;6-phenylpyridine-3-carboxamide;(6-phenyl-3-pyridinyl)methanamine;N-[4-[[6-[(6-phenyl-3-pyridinyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-N-(4-aminocyclohexyl)-6-N-[(6-phenyl-3-pyridinyl)methyl]-9-propan-2-ylpurine-2,6-diamine;2-chloro-N-[(6-phenyl-3-pyridinyl)methyl]-9-propan-2-ylpurin-6-amine;2-chloro-N-[(6-phenyl-3-pyridinyl)methyl]-7H-purin-6-amine;6-chloropyridine-3-carboxamide;cyclohexane-1,4-diamine;ethanol;2-iodopropane;phenylboronic acid;6-phenylpyridine-3-carboxamide;(6-phenyl-3-pyridinyl)methanamine;N-[4-[[6-[(6-phenyl-3-pyridinyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]acetamide?
The IUPAC name of 2-N-(4-aminocyclohexyl)-6-N-[(6-phenyl-3-pyridinyl)methyl]-9-propan-2-ylpurine-2,6-diamine;2-chloro-N-[(6-phenyl-3-pyridinyl)methyl]-9-propan-2-ylpurin-6-amine;2-chloro-N-[(6-phenyl-3-pyridinyl)methyl]-7H-purin-6-amine;6-chloropyridine-3-carboxamide;cyclohexane-1,4-diamine;ethanol;2-iodopropane;phenylboronic acid;6-phenylpyridine-3-carboxamide;(6-phenyl-3-pyridinyl)methanamine;N-[4-[[6-[(6-phenyl-3-pyridinyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]acetamide (CID 159812664) is 2-N-(4-aminocyclohexyl)-6-N-[(6-phenyl-3-pyridinyl)methyl]-9-propan-2-ylpurine-2,6-diamine;2-chloro-N-[(6-phenyl-3-pyridinyl)methyl]-9-propan-2-ylpurin-6-amine;2-chloro-N-[(6-phenyl-3-pyridinyl)methyl]-7H-purin-6-amine;6-chloropyridine-3-carboxamide;cyclohexane-1,4-diamine;ethanol;2-iodopropane;phenylboronic acid;6-phenylpyridine-3-carboxamide;(6-phenyl-3-pyridinyl)methanamine;N-[4-[[6-[(6-phenyl-3-pyridinyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]acetamide.
What is the SMILES notation for 2-N-(4-aminocyclohexyl)-6-N-[(6-phenyl-3-pyridinyl)methyl]-9-propan-2-ylpurine-2,6-diamine;2-chloro-N-[(6-phenyl-3-pyridinyl)methyl]-9-propan-2-ylpurin-6-amine;2-chloro-N-[(6-phenyl-3-pyridinyl)methyl]-7H-purin-6-amine;6-chloropyridine-3-carboxamide;cyclohexane-1,4-diamine;ethanol;2-iodopropane;phenylboronic acid;6-phenylpyridine-3-carboxamide;(6-phenyl-3-pyridinyl)methanamine;N-[4-[[6-[(6-phenyl-3-pyridinyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]acetamide?
The canonical SMILES for 2-N-(4-aminocyclohexyl)-6-N-[(6-phenyl-3-pyridinyl)methyl]-9-propan-2-ylpurine-2,6-diamine;2-chloro-N-[(6-phenyl-3-pyridinyl)methyl]-9-propan-2-ylpurin-6-amine;2-chloro-N-[(6-phenyl-3-pyridinyl)methyl]-7H-purin-6-amine;6-chloropyridine-3-carboxamide;cyclohexane-1,4-diamine;ethanol;2-iodopropane;phenylboronic acid;6-phenylpyridine-3-carboxamide;(6-phenyl-3-pyridinyl)methanamine;N-[4-[[6-[(6-phenyl-3-pyridinyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]acetamide is CC(=O)NC1CCC(Nc2nc(NCc3ccc(-c4ccccc4)nc3)c3ncn(C(C)C)c3n2)CC1.CC(C)I.CC(C)n1cnc2c(NCc3ccc(-c4ccccc4)nc3)nc(Cl)nc21.CC(C)n1cnc2c(NCc3ccc(-c4ccccc4)nc3)nc(NC3CCC(N)CC3)nc21.CCO.Clc1nc(NCc2ccc(-c3ccccc3)nc2)c2[nH]cnc2n1.NC(=O)c1ccc(-c2ccccc2)nc1.NC(=O)c1ccc(Cl)nc1.NC1CCC(N)CC1.NCc1ccc(-c2ccccc2)nc1.OB(O)c1ccccc1.
What is the InChIKey of 2-N-(4-aminocyclohexyl)-6-N-[(6-phenyl-3-pyridinyl)methyl]-9-propan-2-ylpurine-2,6-diamine;2-chloro-N-[(6-phenyl-3-pyridinyl)methyl]-9-propan-2-ylpurin-6-amine;2-chloro-N-[(6-phenyl-3-pyridinyl)methyl]-7H-purin-6-amine;6-chloropyridine-3-carboxamide;cyclohexane-1,4-diamine;ethanol;2-iodopropane;phenylboronic acid;6-phenylpyridine-3-carboxamide;(6-phenyl-3-pyridinyl)methanamine;N-[4-[[6-[(6-phenyl-3-pyridinyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]acetamide?
The InChIKey is NLFNZBVCRMKXPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N8O.C26H32N8.C20H19ClN6.C17H13ClN6.C12H10N2O.C12H12N2.C6H7BO2.C6H5ClN2O.C6H14N2.C3H7I.C2H6O/c1-18(2)36-17-31-25-26(30-16-20-9-14-24(29-15-20)21-7-5-4-6-8-21)34-28(35-27(25)36)33-23-12-10-22(11-13-23)32-19(3)37;1-17(2)34-16-30-23-24(32-26(33-25(23)34)31-21-11-9-20(27)10-12-21)29-15-18-8-13-22(28-14-18)19-6-4-3-5-7-19;1-13(2)27-12-24-17-18(25-20(21)26-19(17)27)23-11-14-8-9-16(22-10-14)15-6-4-3-5-7-15;18-17-23-15(14-16(24-17)22-10-21-14)20-9-11-6-7-13(19-8-11)12-4-2-1-3-5-12;13-12(15)10-6-7-11(14-8-10)9-4-2-1-3-5-9;13-8-10-6-7-12(14-9-10)11-4-2-1-3-5-11;8-7(9)6-4-2-1-3-5-6;7-5-2-1-4(3-9-5)6(8)10;7-5-1-2-6(8)4-3-5;1-3(2)4;1-2-3/h4-9,14-15,17-18,22-23H,10-13,16H2,1-3H3,(H,32,37)(H2,30,33,34,35);3-8,13-14,16-17,20-21H,9-12,15,27H2,1-2H3,(H2,29,31,32,33);3-10,12-13H,11H2,1-2H3,(H,23,25,26);1-8,10H,9H2,(H2,20,21,22,23,24);1-8H,(H2,13,15);1-7,9H,8,13H2;1-5,8-9H;1-3H,(H2,8,10);5-6H,1-4,7-8H2;3H,1-2H3;3H,2H2,1H3.
What are the key properties of 2-N-(4-aminocyclohexyl)-6-N-[(6-phenyl-3-pyridinyl)methyl]-9-propan-2-ylpurine-2,6-diamine;2-chloro-N-[(6-phenyl-3-pyridinyl)methyl]-9-propan-2-ylpurin-6-amine;2-chloro-N-[(6-phenyl-3-pyridinyl)methyl]-7H-purin-6-amine;6-chloropyridine-3-carboxamide;cyclohexane-1,4-diamine;ethanol;2-iodopropane;phenylboronic acid;6-phenylpyridine-3-carboxamide;(6-phenyl-3-pyridinyl)methanamine;N-[4-[[6-[(6-phenyl-3-pyridinyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]acetamide?
2-N-(4-aminocyclohexyl)-6-N-[(6-phenyl-3-pyridinyl)methyl]-9-propan-2-ylpurine-2,6-diamine;2-chloro-N-[(6-phenyl-3-pyridinyl)methyl]-9-propan-2-ylpurin-6-amine;2-chloro-N-[(6-phenyl-3-pyridinyl)methyl]-7H-purin-6-amine;6-chloropyridine-3-carboxamide;cyclohexane-1,4-diamine;ethanol;2-iodopropane;phenylboronic acid;6-phenylpyridine-3-carboxamide;(6-phenyl-3-pyridinyl)methanamine;N-[4-[[6-[(6-phenyl-3-pyridinyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]acetamide has a molecular weight of 2662.11 g/mol, XLogP of 24.42, 30 rotatable bonds, 17 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-aminocyclohexyl)-6-N-[(6-phenyl-3-pyridinyl)methyl]-9-propan-2-ylpurine-2,6-diamine;2-chloro-N-[(6-phenyl-3-pyridinyl)methyl]-9-propan-2-ylpurin-6-amine;2-chloro-N-[(6-phenyl-3-pyridinyl)methyl]-7H-purin-6-amine;6-chloropyridine-3-carboxamide;cyclohexane-1,4-diamine;ethanol;2-iodopropane;phenylboronic acid;6-phenylpyridine-3-carboxamide;(6-phenyl-3-pyridinyl)methanamine;N-[4-[[6-[(6-phenyl-3-pyridinyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]acetamide is sourced from PubChem (CID 159812664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).