[amino-[6-(1-cyclobutylethylamino)-7-[(4-ethenylcyclohexyl)methyl]-8-[1-hydroxy-1-(oxan-4-yl)ethyl]purin-2-yl]methylidene]carbamic acid

C29H43N7O4 — CID 123342803

About [amino-[6-(1-cyclobutylethylamino)-7-[(4-ethenylcyclohexyl)methyl]-8-[1-hydroxy-1-(oxan-4-yl)ethyl]purin-2-yl]methylidene]carbamic acid

[amino-[6-(1-cyclobutylethylamino)-7-[(4-ethenylcyclohexyl)methyl]-8-[1-hydroxy-1-(oxan-4-yl)ethyl]purin-2-yl]methylidene]carbamic acid (PubChem CID 123342803) has the molecular formula C29H43N7O4 and a molecular weight of 553.71 g/mol. Its IUPAC name is [amino-[6-(1-cyclobutylethylamino)-7-[(4-ethenylcyclohexyl)methyl]-8-[1-hydroxy-1-(oxan-4-yl)ethyl]purin-2-yl]methylidene]carbamic acid.

Molecular Properties

• Compound Name: [amino-[6-(1-cyclobutylethylamino)-7-[(4-ethenylcyclohexyl)methyl]-8-[1-hydroxy-1-(oxan-4-yl)ethyl]purin-2-yl]methylidene]carbamic acid
• PubChem CID: 123342803
• Molecular Formula: C29H43N7O4
• Molecular Weight: 553.71 g/mol
• Exact Mass: 553.34
• IUPAC Name: [amino-[6-(1-cyclobutylethylamino)-7-[(4-ethenylcyclohexyl)methyl]-8-[1-hydroxy-1-(oxan-4-yl)ethyl]purin-2-yl]methylidene]carbamic acid
• SMILES: C=CC1CCC(Cn2c(C(C)(O)C3CCOCC3)nc3nc(C(N)=NC(=O)O)nc(NC(C)C4CCC4)c32)CC1
• InChI: InChI=1S/C29H43N7O4/c1-4-18-8-10-19(11-9-18)16-36-22-24(31-17(2)20-6-5-7-20)33-26(23(30)32-28(37)38)34-25(22)35-27(36)29(3,39)21-12-14-40-15-13-21/h4,17-21,39H,1,5-16H2,2-3H3,(H2,30,32)(H,37,38)(H,31,33,34)
• InChIKey: RPBKAXAMMWTSPO-UHFFFAOYSA-N
• XLogP: 4.44
• TPSA: 160.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.71
LogP ≤ 5	4.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [amino-[6-(1-cyclobutylethylamino)-7-[(4-ethenylcyclohexyl)methyl]-8-[1-hydroxy-1-(oxan-4-yl)ethyl]purin-2-yl]methylidene]carbamic acid?

The IUPAC name of [amino-[6-(1-cyclobutylethylamino)-7-[(4-ethenylcyclohexyl)methyl]-8-[1-hydroxy-1-(oxan-4-yl)ethyl]purin-2-yl]methylidene]carbamic acid (CID 123342803) is [amino-[6-(1-cyclobutylethylamino)-7-[(4-ethenylcyclohexyl)methyl]-8-[1-hydroxy-1-(oxan-4-yl)ethyl]purin-2-yl]methylidene]carbamic acid.

What is the SMILES notation for [amino-[6-(1-cyclobutylethylamino)-7-[(4-ethenylcyclohexyl)methyl]-8-[1-hydroxy-1-(oxan-4-yl)ethyl]purin-2-yl]methylidene]carbamic acid?

The canonical SMILES for [amino-[6-(1-cyclobutylethylamino)-7-[(4-ethenylcyclohexyl)methyl]-8-[1-hydroxy-1-(oxan-4-yl)ethyl]purin-2-yl]methylidene]carbamic acid is C=CC1CCC(Cn2c(C(C)(O)C3CCOCC3)nc3nc(C(N)=NC(=O)O)nc(NC(C)C4CCC4)c32)CC1.

What is the InChIKey of [amino-[6-(1-cyclobutylethylamino)-7-[(4-ethenylcyclohexyl)methyl]-8-[1-hydroxy-1-(oxan-4-yl)ethyl]purin-2-yl]methylidene]carbamic acid?

The InChIKey is RPBKAXAMMWTSPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H43N7O4/c1-4-18-8-10-19(11-9-18)16-36-22-24(31-17(2)20-6-5-7-20)33-26(23(30)32-28(37)38)34-25(22)35-27(36)29(3,39)21-12-14-40-15-13-21/h4,17-21,39H,1,5-16H2,2-3H3,(H2,30,32)(H,37,38)(H,31,33,34).

What are the key properties of [amino-[6-(1-cyclobutylethylamino)-7-[(4-ethenylcyclohexyl)methyl]-8-[1-hydroxy-1-(oxan-4-yl)ethyl]purin-2-yl]methylidene]carbamic acid?

[amino-[6-(1-cyclobutylethylamino)-7-[(4-ethenylcyclohexyl)methyl]-8-[1-hydroxy-1-(oxan-4-yl)ethyl]purin-2-yl]methylidene]carbamic acid has a molecular weight of 553.71 g/mol, XLogP of 4.44, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [amino-[6-(1-cyclobutylethylamino)-7-[(4-ethenylcyclohexyl)methyl]-8-[1-hydroxy-1-(oxan-4-yl)ethyl]purin-2-yl]methylidene]carbamic acid is sourced from PubChem (CID 123342803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).