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

C30H39N7O4 — CID 123849195

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

[amino-[6-(1-cyclobutylethylamino)-8-(1,2-dihydroxy-1-phenylethyl)-7-[(4-ethenylcyclohexyl)methyl]purin-2-yl]methylidene]carbamic acid (PubChem CID 123849195) has the molecular formula C30H39N7O4 and a molecular weight of 561.69 g/mol. Its IUPAC name is [amino-[6-(1-cyclobutylethylamino)-8-(1,2-dihydroxy-1-phenylethyl)-7-[(4-ethenylcyclohexyl)methyl]purin-2-yl]methylidene]carbamic acid.

Molecular Properties

• Compound Name: [amino-[6-(1-cyclobutylethylamino)-8-(1,2-dihydroxy-1-phenylethyl)-7-[(4-ethenylcyclohexyl)methyl]purin-2-yl]methylidene]carbamic acid
• PubChem CID: 123849195
• Molecular Formula: C30H39N7O4
• Molecular Weight: 561.69 g/mol
• Exact Mass: 561.31
• IUPAC Name: [amino-[6-(1-cyclobutylethylamino)-8-(1,2-dihydroxy-1-phenylethyl)-7-[(4-ethenylcyclohexyl)methyl]purin-2-yl]methylidene]carbamic acid
• SMILES: C=CC1CCC(Cn2c(C(O)(CO)c3ccccc3)nc3nc(C(N)=NC(=O)O)nc(NC(C)C4CCC4)c32)CC1
• InChI: InChI=1S/C30H39N7O4/c1-3-19-12-14-20(15-13-19)16-37-23-25(32-18(2)21-8-7-9-21)34-27(24(31)33-29(39)40)35-26(23)36-28(37)30(41,17-38)22-10-5-4-6-11-22/h3-6,10-11,18-21,38,41H,1,7-9,12-17H2,2H3,(H2,31,33)(H,39,40)(H,32,34,35)
• InChIKey: IFLBWTOQMKKTNB-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 171.77 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.69
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	5
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': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [amino-[6-(1-cyclobutylethylamino)-8-(1,2-dihydroxy-1-phenylethyl)-7-[(4-ethenylcyclohexyl)methyl]purin-2-yl]methylidene]carbamic acid (CID 123849195) is [amino-[6-(1-cyclobutylethylamino)-8-(1,2-dihydroxy-1-phenylethyl)-7-[(4-ethenylcyclohexyl)methyl]purin-2-yl]methylidene]carbamic acid.

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

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

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

The InChIKey is IFLBWTOQMKKTNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N7O4/c1-3-19-12-14-20(15-13-19)16-37-23-25(32-18(2)21-8-7-9-21)34-27(24(31)33-29(39)40)35-26(23)36-28(37)30(41,17-38)22-10-5-4-6-11-22/h3-6,10-11,18-21,38,41H,1,7-9,12-17H2,2H3,(H2,31,33)(H,39,40)(H,32,34,35).

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

[amino-[6-(1-cyclobutylethylamino)-8-(1,2-dihydroxy-1-phenylethyl)-7-[(4-ethenylcyclohexyl)methyl]purin-2-yl]methylidene]carbamic acid has a molecular weight of 561.69 g/mol, XLogP of 4.03, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [amino-[6-(1-cyclobutylethylamino)-8-(1,2-dihydroxy-1-phenylethyl)-7-[(4-ethenylcyclohexyl)methyl]purin-2-yl]methylidene]carbamic acid is sourced from PubChem (CID 123849195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).