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

C30H37N7O3 — CID 123729753

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

[amino-[6-(1-cyclobutylethylamino)-7-[(4-ethynylcyclohexyl)methyl]-8-(1-hydroxy-1-phenylethyl)purin-2-yl]methylidene]carbamic acid (PubChem CID 123729753) has the molecular formula C30H37N7O3 and a molecular weight of 543.67 g/mol. Its IUPAC name is [amino-[6-(1-cyclobutylethylamino)-7-[(4-ethynylcyclohexyl)methyl]-8-(1-hydroxy-1-phenylethyl)purin-2-yl]methylidene]carbamic acid.

Molecular Properties

• Compound Name: [amino-[6-(1-cyclobutylethylamino)-7-[(4-ethynylcyclohexyl)methyl]-8-(1-hydroxy-1-phenylethyl)purin-2-yl]methylidene]carbamic acid
• PubChem CID: 123729753
• Molecular Formula: C30H37N7O3
• Molecular Weight: 543.67 g/mol
• Exact Mass: 543.30
• IUPAC Name: [amino-[6-(1-cyclobutylethylamino)-7-[(4-ethynylcyclohexyl)methyl]-8-(1-hydroxy-1-phenylethyl)purin-2-yl]methylidene]carbamic acid
• SMILES: C#CC1CCC(Cn2c(C(C)(O)c3ccccc3)nc3nc(C(N)=NC(=O)O)nc(NC(C)C4CCC4)c32)CC1
• InChI: InChI=1S/C30H37N7O3/c1-4-19-13-15-20(16-14-19)17-37-23-25(32-18(2)21-9-8-10-21)34-27(24(31)33-29(38)39)35-26(23)36-28(37)30(3,40)22-11-6-5-7-12-22/h1,5-7,11-12,18-21,40H,8-10,13-17H2,2-3H3,(H2,31,33)(H,38,39)(H,32,34,35)
• InChIKey: MRSBOCYPPVJEPN-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 151.54 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.67
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [amino-[6-(1-cyclobutylethylamino)-7-[(4-ethynylcyclohexyl)methyl]-8-(1-hydroxy-1-phenylethyl)purin-2-yl]methylidene]carbamic acid (CID 123729753) is [amino-[6-(1-cyclobutylethylamino)-7-[(4-ethynylcyclohexyl)methyl]-8-(1-hydroxy-1-phenylethyl)purin-2-yl]methylidene]carbamic acid.

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

The canonical SMILES for [amino-[6-(1-cyclobutylethylamino)-7-[(4-ethynylcyclohexyl)methyl]-8-(1-hydroxy-1-phenylethyl)purin-2-yl]methylidene]carbamic acid is C#CC1CCC(Cn2c(C(C)(O)c3ccccc3)nc3nc(C(N)=NC(=O)O)nc(NC(C)C4CCC4)c32)CC1.

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

The InChIKey is MRSBOCYPPVJEPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N7O3/c1-4-19-13-15-20(16-14-19)17-37-23-25(32-18(2)21-9-8-10-21)34-27(24(31)33-29(38)39)35-26(23)36-28(37)30(3,40)22-11-6-5-7-12-22/h1,5-7,11-12,18-21,40H,8-10,13-17H2,2-3H3,(H2,31,33)(H,38,39)(H,32,34,35).

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

[amino-[6-(1-cyclobutylethylamino)-7-[(4-ethynylcyclohexyl)methyl]-8-(1-hydroxy-1-phenylethyl)purin-2-yl]methylidene]carbamic acid has a molecular weight of 543.67 g/mol, XLogP of 4.51, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [amino-[6-(1-cyclobutylethylamino)-7-[(4-ethynylcyclohexyl)methyl]-8-(1-hydroxy-1-phenylethyl)purin-2-yl]methylidene]carbamic acid is sourced from PubChem (CID 123729753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).