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

C34H41N7O2 — CID 123422091

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

[amino-[6-(1-cyclobutylethylamino)-7-[(4-ethynylcyclohexyl)methyl]-8-(2-phenylcyclohexen-1-yl)purin-2-yl]methylidene]carbamic acid (PubChem CID 123422091) has the molecular formula C34H41N7O2 and a molecular weight of 579.75 g/mol. Its IUPAC name is [amino-[6-(1-cyclobutylethylamino)-7-[(4-ethynylcyclohexyl)methyl]-8-(2-phenylcyclohexen-1-yl)purin-2-yl]methylidene]carbamic acid.

Molecular Properties

• Compound Name: [amino-[6-(1-cyclobutylethylamino)-7-[(4-ethynylcyclohexyl)methyl]-8-(2-phenylcyclohexen-1-yl)purin-2-yl]methylidene]carbamic acid
• PubChem CID: 123422091
• Molecular Formula: C34H41N7O2
• Molecular Weight: 579.75 g/mol
• Exact Mass: 579.33
• IUPAC Name: [amino-[6-(1-cyclobutylethylamino)-7-[(4-ethynylcyclohexyl)methyl]-8-(2-phenylcyclohexen-1-yl)purin-2-yl]methylidene]carbamic acid
• SMILES: C#CC1CCC(Cn2c(C3=C(c4ccccc4)CCCC3)nc3nc(C(N)=NC(=O)O)nc(NC(C)C4CCC4)c32)CC1
• InChI: InChI=1S/C34H41N7O2/c1-3-22-16-18-23(19-17-22)20-41-28-30(36-21(2)24-12-9-13-24)38-32(29(35)37-34(42)43)39-31(28)40-33(41)27-15-8-7-14-26(27)25-10-5-4-6-11-25/h1,4-6,10-11,21-24H,7-9,12-20H2,2H3,(H2,35,37)(H,42,43)(H,36,38,39)
• InChIKey: PTVOPYWVBLBQHS-UHFFFAOYSA-N
• XLogP: 6.73
• TPSA: 131.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.75
LogP ≤ 5	6.73
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'}, {'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-(2-phenylcyclohexen-1-yl)purin-2-yl]methylidene]carbamic acid?

The IUPAC name of [amino-[6-(1-cyclobutylethylamino)-7-[(4-ethynylcyclohexyl)methyl]-8-(2-phenylcyclohexen-1-yl)purin-2-yl]methylidene]carbamic acid (CID 123422091) is [amino-[6-(1-cyclobutylethylamino)-7-[(4-ethynylcyclohexyl)methyl]-8-(2-phenylcyclohexen-1-yl)purin-2-yl]methylidene]carbamic acid.

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

The canonical SMILES for [amino-[6-(1-cyclobutylethylamino)-7-[(4-ethynylcyclohexyl)methyl]-8-(2-phenylcyclohexen-1-yl)purin-2-yl]methylidene]carbamic acid is C#CC1CCC(Cn2c(C3=C(c4ccccc4)CCCC3)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-(2-phenylcyclohexen-1-yl)purin-2-yl]methylidene]carbamic acid?

The InChIKey is PTVOPYWVBLBQHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41N7O2/c1-3-22-16-18-23(19-17-22)20-41-28-30(36-21(2)24-12-9-13-24)38-32(29(35)37-34(42)43)39-31(28)40-33(41)27-15-8-7-14-26(27)25-10-5-4-6-11-25/h1,4-6,10-11,21-24H,7-9,12-20H2,2H3,(H2,35,37)(H,42,43)(H,36,38,39).

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

[amino-[6-(1-cyclobutylethylamino)-7-[(4-ethynylcyclohexyl)methyl]-8-(2-phenylcyclohexen-1-yl)purin-2-yl]methylidene]carbamic acid has a molecular weight of 579.75 g/mol, XLogP of 6.73, 8 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-ethynylcyclohexyl)methyl]-8-(2-phenylcyclohexen-1-yl)purin-2-yl]methylidene]carbamic acid is sourced from PubChem (CID 123422091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).