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

C28H43N7O3 — CID 123420581

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

[amino-[6-(1-cyclobutylethylamino)-7-[(4-methylcyclohexyl)methyl]-8-[1-(oxan-4-yl)ethyl]purin-2-yl]methylidene]carbamic acid (PubChem CID 123420581) has the molecular formula C28H43N7O3 and a molecular weight of 525.70 g/mol. Its IUPAC name is [amino-[6-(1-cyclobutylethylamino)-7-[(4-methylcyclohexyl)methyl]-8-[1-(oxan-4-yl)ethyl]purin-2-yl]methylidene]carbamic acid.

Molecular Properties

• Compound Name: [amino-[6-(1-cyclobutylethylamino)-7-[(4-methylcyclohexyl)methyl]-8-[1-(oxan-4-yl)ethyl]purin-2-yl]methylidene]carbamic acid
• PubChem CID: 123420581
• Molecular Formula: C28H43N7O3
• Molecular Weight: 525.70 g/mol
• Exact Mass: 525.34
• IUPAC Name: [amino-[6-(1-cyclobutylethylamino)-7-[(4-methylcyclohexyl)methyl]-8-[1-(oxan-4-yl)ethyl]purin-2-yl]methylidene]carbamic acid
• SMILES: CC1CCC(Cn2c(C(C)C3CCOCC3)nc3nc(C(N)=NC(=O)O)nc(NC(C)C4CCC4)c32)CC1
• InChI: InChI=1S/C28H43N7O3/c1-16-7-9-19(10-8-16)15-35-22-24(30-18(3)21-5-4-6-21)32-26(23(29)31-28(36)37)33-25(22)34-27(35)17(2)20-11-13-38-14-12-20/h16-21H,4-15H2,1-3H3,(H2,29,31)(H,36,37)(H,30,32,33)
• InChIKey: BYAIOAJXDUKMDG-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 140.54 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	525.70
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [amino-[6-(1-cyclobutylethylamino)-7-[(4-methylcyclohexyl)methyl]-8-[1-(oxan-4-yl)ethyl]purin-2-yl]methylidene]carbamic acid (CID 123420581) is [amino-[6-(1-cyclobutylethylamino)-7-[(4-methylcyclohexyl)methyl]-8-[1-(oxan-4-yl)ethyl]purin-2-yl]methylidene]carbamic acid.

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

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

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

The InChIKey is BYAIOAJXDUKMDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H43N7O3/c1-16-7-9-19(10-8-16)15-35-22-24(30-18(3)21-5-4-6-21)32-26(23(29)31-28(36)37)33-25(22)34-27(35)17(2)20-11-13-38-14-12-20/h16-21H,4-15H2,1-3H3,(H2,29,31)(H,36,37)(H,30,32,33).

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

[amino-[6-(1-cyclobutylethylamino)-7-[(4-methylcyclohexyl)methyl]-8-[1-(oxan-4-yl)ethyl]purin-2-yl]methylidene]carbamic acid has a molecular weight of 525.70 g/mol, XLogP of 5.17, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [amino-[6-(1-cyclobutylethylamino)-7-[(4-methylcyclohexyl)methyl]-8-[1-(oxan-4-yl)ethyl]purin-2-yl]methylidene]carbamic acid is sourced from PubChem (CID 123420581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).