2-N-cyclohexyl-6-N-[2-(2-phenyl-1H-imidazol-5-yl)ethyl]-9-propan-2-ylpurine-2,6-diamine

C25H32N8 — CID 142220704

About 2-N-cyclohexyl-6-N-[2-(2-phenyl-1H-imidazol-5-yl)ethyl]-9-propan-2-ylpurine-2,6-diamine

2-N-cyclohexyl-6-N-[2-(2-phenyl-1H-imidazol-5-yl)ethyl]-9-propan-2-ylpurine-2,6-diamine (PubChem CID 142220704) has the molecular formula C25H32N8 and a molecular weight of 444.59 g/mol. Its IUPAC name is 2-N-cyclohexyl-6-N-[2-(2-phenyl-1H-imidazol-5-yl)ethyl]-9-propan-2-ylpurine-2,6-diamine.

Molecular Properties

• Compound Name: 2-N-cyclohexyl-6-N-[2-(2-phenyl-1H-imidazol-5-yl)ethyl]-9-propan-2-ylpurine-2,6-diamine
• PubChem CID: 142220704
• Molecular Formula: C25H32N8
• Molecular Weight: 444.59 g/mol
• Exact Mass: 444.27
• IUPAC Name: 2-N-cyclohexyl-6-N-[2-(2-phenyl-1H-imidazol-5-yl)ethyl]-9-propan-2-ylpurine-2,6-diamine
• SMILES: CC(C)n1cnc2c(NCCc3cnc(-c4ccccc4)[nH]3)nc(NC3CCCCC3)nc21
• InChI: InChI=1S/C25H32N8/c1-17(2)33-16-28-21-23(31-25(32-24(21)33)30-19-11-7-4-8-12-19)26-14-13-20-15-27-22(29-20)18-9-5-3-6-10-18/h3,5-6,9-10,15-17,19H,4,7-8,11-14H2,1-2H3,(H,27,29)(H2,26,30,31,32)
• InChIKey: PBBHYGPUUSWTTO-UHFFFAOYSA-N
• XLogP: 5.20
• TPSA: 96.34 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	444.59
LogP ≤ 5	5.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-N-cyclohexyl-6-N-[2-(2-phenyl-1H-imidazol-5-yl)ethyl]-9-propan-2-ylpurine-2,6-diamine?

The IUPAC name of 2-N-cyclohexyl-6-N-[2-(2-phenyl-1H-imidazol-5-yl)ethyl]-9-propan-2-ylpurine-2,6-diamine (CID 142220704) is 2-N-cyclohexyl-6-N-[2-(2-phenyl-1H-imidazol-5-yl)ethyl]-9-propan-2-ylpurine-2,6-diamine.

What is the SMILES notation for 2-N-cyclohexyl-6-N-[2-(2-phenyl-1H-imidazol-5-yl)ethyl]-9-propan-2-ylpurine-2,6-diamine?

The canonical SMILES for 2-N-cyclohexyl-6-N-[2-(2-phenyl-1H-imidazol-5-yl)ethyl]-9-propan-2-ylpurine-2,6-diamine is CC(C)n1cnc2c(NCCc3cnc(-c4ccccc4)[nH]3)nc(NC3CCCCC3)nc21.

What is the InChIKey of 2-N-cyclohexyl-6-N-[2-(2-phenyl-1H-imidazol-5-yl)ethyl]-9-propan-2-ylpurine-2,6-diamine?

The InChIKey is PBBHYGPUUSWTTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N8/c1-17(2)33-16-28-21-23(31-25(32-24(21)33)30-19-11-7-4-8-12-19)26-14-13-20-15-27-22(29-20)18-9-5-3-6-10-18/h3,5-6,9-10,15-17,19H,4,7-8,11-14H2,1-2H3,(H,27,29)(H2,26,30,31,32).

What are the key properties of 2-N-cyclohexyl-6-N-[2-(2-phenyl-1H-imidazol-5-yl)ethyl]-9-propan-2-ylpurine-2,6-diamine?

2-N-cyclohexyl-6-N-[2-(2-phenyl-1H-imidazol-5-yl)ethyl]-9-propan-2-ylpurine-2,6-diamine has a molecular weight of 444.59 g/mol, XLogP of 5.20, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-cyclohexyl-6-N-[2-(2-phenyl-1H-imidazol-5-yl)ethyl]-9-propan-2-ylpurine-2,6-diamine is sourced from PubChem (CID 142220704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).