2-N-[(1R,2S)-2-aminocyclohexyl]-6-N-[(4-bromophenyl)methyl]-9-propan-2-ylpurine-2,6-diamine;2-N-[(1R,2S)-2-aminocyclohexyl]-9-propan-2-yl-6-N-[(4-pyridin-2-ylphenyl)methyl]purine-2,6-diamine;cis-(1R,2S)-cyclohexane-1,2-diamine;ethanol;2-methylpyridine

C61H87BrN18O — CID 158672793

About 2-N-[(1R,2S)-2-aminocyclohexyl]-6-N-[(4-bromophenyl)methyl]-9-propan-2-ylpurine-2,6-diamine;2-N-[(1R,2S)-2-aminocyclohexyl]-9-propan-2-yl-6-N-[(4-pyridin-2-ylphenyl)methyl]purine-2,6-diamine;cis-(1R,2S)-cyclohexane-1,2-diamine;ethanol;2-methylpyridine

2-N-[(1R,2S)-2-aminocyclohexyl]-6-N-[(4-bromophenyl)methyl]-9-propan-2-ylpurine-2,6-diamine;2-N-[(1R,2S)-2-aminocyclohexyl]-9-propan-2-yl-6-N-[(4-pyridin-2-ylphenyl)methyl]purine-2,6-diamine;cis-(1R,2S)-cyclohexane-1,2-diamine;ethanol;2-methylpyridine (PubChem CID 158672793) has the molecular formula C61H87BrN18O and a molecular weight of 1168.40 g/mol. Its IUPAC name is 2-N-[(1R,2S)-2-aminocyclohexyl]-6-N-[(4-bromophenyl)methyl]-9-propan-2-ylpurine-2,6-diamine;2-N-[(1R,2S)-2-aminocyclohexyl]-9-propan-2-yl-6-N-[(4-pyridin-2-ylphenyl)methyl]purine-2,6-diamine;cis-(1R,2S)-cyclohexane-1,2-diamine;ethanol;2-methylpyridine.

Molecular Properties

• Compound Name: 2-N-[(1R,2S)-2-aminocyclohexyl]-6-N-[(4-bromophenyl)methyl]-9-propan-2-ylpurine-2,6-diamine;2-N-[(1R,2S)-2-aminocyclohexyl]-9-propan-2-yl-6-N-[(4-pyridin-2-ylphenyl)methyl]purine-2,6-diamine;cis-(1R,2S)-cyclohexane-1,2-diamine;ethanol;2-methylpyridine
• PubChem CID: 158672793
• Molecular Formula: C61H87BrN18O
• Molecular Weight: 1168.40 g/mol
• Exact Mass: 1166.65
• IUPAC Name: 2-N-[(1R,2S)-2-aminocyclohexyl]-6-N-[(4-bromophenyl)methyl]-9-propan-2-ylpurine-2,6-diamine;2-N-[(1R,2S)-2-aminocyclohexyl]-9-propan-2-yl-6-N-[(4-pyridin-2-ylphenyl)methyl]purine-2,6-diamine;cis-(1R,2S)-cyclohexane-1,2-diamine;ethanol;2-methylpyridine
• SMILES: CC(C)n1cnc2c(NCc3ccc(-c4ccccn4)cc3)nc(N[C@@H]3CCCC[C@@H]3N)nc21.CC(C)n1cnc2c(NCc3ccc(Br)cc3)nc(N[C@@H]3CCCC[C@@H]3N)nc21.CCO.Cc1ccccn1.N[C@@H]1CCCC[C@@H]1N
• InChI: InChI=1S/C26H32N8.C21H28BrN7.C6H14N2.C6H7N.C2H6O/c1-17(2)34-16-30-23-24(32-26(33-25(23)34)31-22-9-4-3-7-20(22)27)29-15-18-10-12-19(13-11-18)21-8-5-6-14-28-21;1-13(2)29-12-25-18-19(24-11-14-7-9-15(22)10-8-14)27-21(28-20(18)29)26-17-6-4-3-5-16(17)23;7-5-3-1-2-4-6(5)8;1-6-4-2-3-5-7-6;1-2-3/h5-6,8,10-14,16-17,20,22H,3-4,7,9,15,27H2,1-2H3,(H2,29,31,32,33);7-10,12-13,16-17H,3-6,11,23H2,1-2H3,(H2,24,26,27,28);5-6H,1-4,7-8H2;2-5H,1H3;3H,2H2,1H3/t20-,22+;16-,17+;5-,6+;;/m00.../s1
• InChIKey: IEDPXJVPLALHCN-OHLFRIFHSA-N
• XLogP: 10.83
• TPSA: 285.41 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 19
• Rotatable Bonds: 13
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1168.40
LogP ≤ 5	10.83
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of 2-N-[(1R,2S)-2-aminocyclohexyl]-6-N-[(4-bromophenyl)methyl]-9-propan-2-ylpurine-2,6-diamine;2-N-[(1R,2S)-2-aminocyclohexyl]-9-propan-2-yl-6-N-[(4-pyridin-2-ylphenyl)methyl]purine-2,6-diamine;cis-(1R,2S)-cyclohexane-1,2-diamine;ethanol;2-methylpyridine?

The IUPAC name of 2-N-[(1R,2S)-2-aminocyclohexyl]-6-N-[(4-bromophenyl)methyl]-9-propan-2-ylpurine-2,6-diamine;2-N-[(1R,2S)-2-aminocyclohexyl]-9-propan-2-yl-6-N-[(4-pyridin-2-ylphenyl)methyl]purine-2,6-diamine;cis-(1R,2S)-cyclohexane-1,2-diamine;ethanol;2-methylpyridine (CID 158672793) is 2-N-[(1R,2S)-2-aminocyclohexyl]-6-N-[(4-bromophenyl)methyl]-9-propan-2-ylpurine-2,6-diamine;2-N-[(1R,2S)-2-aminocyclohexyl]-9-propan-2-yl-6-N-[(4-pyridin-2-ylphenyl)methyl]purine-2,6-diamine;cis-(1R,2S)-cyclohexane-1,2-diamine;ethanol;2-methylpyridine.

What is the SMILES notation for 2-N-[(1R,2S)-2-aminocyclohexyl]-6-N-[(4-bromophenyl)methyl]-9-propan-2-ylpurine-2,6-diamine;2-N-[(1R,2S)-2-aminocyclohexyl]-9-propan-2-yl-6-N-[(4-pyridin-2-ylphenyl)methyl]purine-2,6-diamine;cis-(1R,2S)-cyclohexane-1,2-diamine;ethanol;2-methylpyridine?

The canonical SMILES for 2-N-[(1R,2S)-2-aminocyclohexyl]-6-N-[(4-bromophenyl)methyl]-9-propan-2-ylpurine-2,6-diamine;2-N-[(1R,2S)-2-aminocyclohexyl]-9-propan-2-yl-6-N-[(4-pyridin-2-ylphenyl)methyl]purine-2,6-diamine;cis-(1R,2S)-cyclohexane-1,2-diamine;ethanol;2-methylpyridine is CC(C)n1cnc2c(NCc3ccc(-c4ccccn4)cc3)nc(N[C@@H]3CCCC[C@@H]3N)nc21.CC(C)n1cnc2c(NCc3ccc(Br)cc3)nc(N[C@@H]3CCCC[C@@H]3N)nc21.CCO.Cc1ccccn1.N[C@@H]1CCCC[C@@H]1N.

What is the InChIKey of 2-N-[(1R,2S)-2-aminocyclohexyl]-6-N-[(4-bromophenyl)methyl]-9-propan-2-ylpurine-2,6-diamine;2-N-[(1R,2S)-2-aminocyclohexyl]-9-propan-2-yl-6-N-[(4-pyridin-2-ylphenyl)methyl]purine-2,6-diamine;cis-(1R,2S)-cyclohexane-1,2-diamine;ethanol;2-methylpyridine?

The InChIKey is IEDPXJVPLALHCN-OHLFRIFHSA-N. The full InChI is InChI=1S/C26H32N8.C21H28BrN7.C6H14N2.C6H7N.C2H6O/c1-17(2)34-16-30-23-24(32-26(33-25(23)34)31-22-9-4-3-7-20(22)27)29-15-18-10-12-19(13-11-18)21-8-5-6-14-28-21;1-13(2)29-12-25-18-19(24-11-14-7-9-15(22)10-8-14)27-21(28-20(18)29)26-17-6-4-3-5-16(17)23;7-5-3-1-2-4-6(5)8;1-6-4-2-3-5-7-6;1-2-3/h5-6,8,10-14,16-17,20,22H,3-4,7,9,15,27H2,1-2H3,(H2,29,31,32,33);7-10,12-13,16-17H,3-6,11,23H2,1-2H3,(H2,24,26,27,28);5-6H,1-4,7-8H2;2-5H,1H3;3H,2H2,1H3/t20-,22+;16-,17+;5-,6+;;/m00.../s1.

What are the key properties of 2-N-[(1R,2S)-2-aminocyclohexyl]-6-N-[(4-bromophenyl)methyl]-9-propan-2-ylpurine-2,6-diamine;2-N-[(1R,2S)-2-aminocyclohexyl]-9-propan-2-yl-6-N-[(4-pyridin-2-ylphenyl)methyl]purine-2,6-diamine;cis-(1R,2S)-cyclohexane-1,2-diamine;ethanol;2-methylpyridine?

2-N-[(1R,2S)-2-aminocyclohexyl]-6-N-[(4-bromophenyl)methyl]-9-propan-2-ylpurine-2,6-diamine;2-N-[(1R,2S)-2-aminocyclohexyl]-9-propan-2-yl-6-N-[(4-pyridin-2-ylphenyl)methyl]purine-2,6-diamine;cis-(1R,2S)-cyclohexane-1,2-diamine;ethanol;2-methylpyridine has a molecular weight of 1168.40 g/mol, XLogP of 10.83, 13 rotatable bonds, 9 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-[(1R,2S)-2-aminocyclohexyl]-6-N-[(4-bromophenyl)methyl]-9-propan-2-ylpurine-2,6-diamine;2-N-[(1R,2S)-2-aminocyclohexyl]-9-propan-2-yl-6-N-[(4-pyridin-2-ylphenyl)methyl]purine-2,6-diamine;cis-(1R,2S)-cyclohexane-1,2-diamine;ethanol;2-methylpyridine is sourced from PubChem (CID 158672793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).