6-[[(1R)-1-cyclobutylethyl]amino]-N'-hydroxy-8-[methoxy(phenyl)methyl]-7-[(4-methylcyclohexyl)methyl]purine-2-carboximidamide

C28H39N7O2 — CID 137182945

About 6-[[(1R)-1-cyclobutylethyl]amino]-N'-hydroxy-8-[methoxy(phenyl)methyl]-7-[(4-methylcyclohexyl)methyl]purine-2-carboximidamide

6-[[(1R)-1-cyclobutylethyl]amino]-N'-hydroxy-8-[methoxy(phenyl)methyl]-7-[(4-methylcyclohexyl)methyl]purine-2-carboximidamide (PubChem CID 137182945) has the molecular formula C28H39N7O2 and a molecular weight of 505.67 g/mol. Its IUPAC name is 6-[[(1R)-1-cyclobutylethyl]amino]-N'-hydroxy-8-[methoxy(phenyl)methyl]-7-[(4-methylcyclohexyl)methyl]purine-2-carboximidamide.

Molecular Properties

• Compound Name: 6-[[(1R)-1-cyclobutylethyl]amino]-N'-hydroxy-8-[methoxy(phenyl)methyl]-7-[(4-methylcyclohexyl)methyl]purine-2-carboximidamide
• PubChem CID: 137182945
• Molecular Formula: C28H39N7O2
• Molecular Weight: 505.67 g/mol
• Exact Mass: 505.32
• IUPAC Name: 6-[[(1R)-1-cyclobutylethyl]amino]-N'-hydroxy-8-[methoxy(phenyl)methyl]-7-[(4-methylcyclohexyl)methyl]purine-2-carboximidamide
• SMILES: COC(c1ccccc1)c1nc2nc(C(N)=NO)nc(N[C@H](C)C3CCC3)c2n1CC1CCC(C)CC1
• InChI: InChI=1S/C28H39N7O2/c1-17-12-14-19(15-13-17)16-35-22-25(30-18(2)20-10-7-11-20)31-27(24(29)34-36)32-26(22)33-28(35)23(37-3)21-8-5-4-6-9-21/h4-6,8-9,17-20,23,36H,7,10-16H2,1-3H3,(H2,29,34)(H,30,31,32)/t17?,18-,19?,23?/m1/s1
• InChIKey: DFBGPPMZJNORPU-DNCYMHDXSA-N
• XLogP: 5.08
• TPSA: 123.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.67
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	3
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': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[[(1R)-1-cyclobutylethyl]amino]-N'-hydroxy-8-[methoxy(phenyl)methyl]-7-[(4-methylcyclohexyl)methyl]purine-2-carboximidamide?

The IUPAC name of 6-[[(1R)-1-cyclobutylethyl]amino]-N'-hydroxy-8-[methoxy(phenyl)methyl]-7-[(4-methylcyclohexyl)methyl]purine-2-carboximidamide (CID 137182945) is 6-[[(1R)-1-cyclobutylethyl]amino]-N'-hydroxy-8-[methoxy(phenyl)methyl]-7-[(4-methylcyclohexyl)methyl]purine-2-carboximidamide.

What is the SMILES notation for 6-[[(1R)-1-cyclobutylethyl]amino]-N'-hydroxy-8-[methoxy(phenyl)methyl]-7-[(4-methylcyclohexyl)methyl]purine-2-carboximidamide?

The canonical SMILES for 6-[[(1R)-1-cyclobutylethyl]amino]-N'-hydroxy-8-[methoxy(phenyl)methyl]-7-[(4-methylcyclohexyl)methyl]purine-2-carboximidamide is COC(c1ccccc1)c1nc2nc(C(N)=NO)nc(N[C@H](C)C3CCC3)c2n1CC1CCC(C)CC1.

What is the InChIKey of 6-[[(1R)-1-cyclobutylethyl]amino]-N'-hydroxy-8-[methoxy(phenyl)methyl]-7-[(4-methylcyclohexyl)methyl]purine-2-carboximidamide?

The InChIKey is DFBGPPMZJNORPU-DNCYMHDXSA-N. The full InChI is InChI=1S/C28H39N7O2/c1-17-12-14-19(15-13-17)16-35-22-25(30-18(2)20-10-7-11-20)31-27(24(29)34-36)32-26(22)33-28(35)23(37-3)21-8-5-4-6-9-21/h4-6,8-9,17-20,23,36H,7,10-16H2,1-3H3,(H2,29,34)(H,30,31,32)/t17?,18-,19?,23?/m1/s1.

What are the key properties of 6-[[(1R)-1-cyclobutylethyl]amino]-N'-hydroxy-8-[methoxy(phenyl)methyl]-7-[(4-methylcyclohexyl)methyl]purine-2-carboximidamide?

6-[[(1R)-1-cyclobutylethyl]amino]-N'-hydroxy-8-[methoxy(phenyl)methyl]-7-[(4-methylcyclohexyl)methyl]purine-2-carboximidamide has a molecular weight of 505.67 g/mol, XLogP of 5.08, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[(1R)-1-cyclobutylethyl]amino]-N'-hydroxy-8-[methoxy(phenyl)methyl]-7-[(4-methylcyclohexyl)methyl]purine-2-carboximidamide is sourced from PubChem (CID 137182945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).