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

C29H39N7O2 — CID 123357554

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

[amino-[6-(1-cyclobutylethylamino)-7-[(4-methylcyclohexyl)methyl]-8-(2-phenylethyl)purin-2-yl]methylidene]carbamic acid (PubChem CID 123357554) has the molecular formula C29H39N7O2 and a molecular weight of 517.68 g/mol. Its IUPAC name is [amino-[6-(1-cyclobutylethylamino)-7-[(4-methylcyclohexyl)methyl]-8-(2-phenylethyl)purin-2-yl]methylidene]carbamic acid.

Molecular Properties

• Compound Name: [amino-[6-(1-cyclobutylethylamino)-7-[(4-methylcyclohexyl)methyl]-8-(2-phenylethyl)purin-2-yl]methylidene]carbamic acid
• PubChem CID: 123357554
• Molecular Formula: C29H39N7O2
• Molecular Weight: 517.68 g/mol
• Exact Mass: 517.32
• IUPAC Name: [amino-[6-(1-cyclobutylethylamino)-7-[(4-methylcyclohexyl)methyl]-8-(2-phenylethyl)purin-2-yl]methylidene]carbamic acid
• SMILES: CC1CCC(Cn2c(CCc3ccccc3)nc3nc(C(N)=NC(=O)O)nc(NC(C)C4CCC4)c32)CC1
• InChI: InChI=1S/C29H39N7O2/c1-18-11-13-21(14-12-18)17-36-23(16-15-20-7-4-3-5-8-20)32-27-24(36)26(31-19(2)22-9-6-10-22)34-28(35-27)25(30)33-29(37)38/h3-5,7-8,18-19,21-22H,6,9-17H2,1-2H3,(H2,30,33)(H,37,38)(H,31,34,35)
• InChIKey: BKXDFRHJNFIIIN-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 131.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.68
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-(2-phenylethyl)purin-2-yl]methylidene]carbamic acid?

The IUPAC name of [amino-[6-(1-cyclobutylethylamino)-7-[(4-methylcyclohexyl)methyl]-8-(2-phenylethyl)purin-2-yl]methylidene]carbamic acid (CID 123357554) is [amino-[6-(1-cyclobutylethylamino)-7-[(4-methylcyclohexyl)methyl]-8-(2-phenylethyl)purin-2-yl]methylidene]carbamic acid.

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

The canonical SMILES for [amino-[6-(1-cyclobutylethylamino)-7-[(4-methylcyclohexyl)methyl]-8-(2-phenylethyl)purin-2-yl]methylidene]carbamic acid is CC1CCC(Cn2c(CCc3ccccc3)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-(2-phenylethyl)purin-2-yl]methylidene]carbamic acid?

The InChIKey is BKXDFRHJNFIIIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N7O2/c1-18-11-13-21(14-12-18)17-36-23(16-15-20-7-4-3-5-8-20)32-27-24(36)26(31-19(2)22-9-6-10-22)34-28(35-27)25(30)33-29(37)38/h3-5,7-8,18-19,21-22H,6,9-17H2,1-2H3,(H2,30,33)(H,37,38)(H,31,34,35).

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

[amino-[6-(1-cyclobutylethylamino)-7-[(4-methylcyclohexyl)methyl]-8-(2-phenylethyl)purin-2-yl]methylidene]carbamic acid has a molecular weight of 517.68 g/mol, XLogP of 5.42, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [amino-[6-(1-cyclobutylethylamino)-7-[(4-methylcyclohexyl)methyl]-8-(2-phenylethyl)purin-2-yl]methylidene]carbamic acid is sourced from PubChem (CID 123357554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).