[amino-[6-(3-chlorophenyl)-7-[(4-ethenylcyclohexyl)methyl]-8-[1-(3-fluorophenyl)ethylamino]purin-2-yl]methylidene]carbamic acid

C30H31ClFN7O2 — CID 123165077

About [amino-[6-(3-chlorophenyl)-7-[(4-ethenylcyclohexyl)methyl]-8-[1-(3-fluorophenyl)ethylamino]purin-2-yl]methylidene]carbamic acid

[amino-[6-(3-chlorophenyl)-7-[(4-ethenylcyclohexyl)methyl]-8-[1-(3-fluorophenyl)ethylamino]purin-2-yl]methylidene]carbamic acid (PubChem CID 123165077) has the molecular formula C30H31ClFN7O2 and a molecular weight of 576.08 g/mol. Its IUPAC name is [amino-[6-(3-chlorophenyl)-7-[(4-ethenylcyclohexyl)methyl]-8-[1-(3-fluorophenyl)ethylamino]purin-2-yl]methylidene]carbamic acid.

Molecular Properties

• Compound Name: [amino-[6-(3-chlorophenyl)-7-[(4-ethenylcyclohexyl)methyl]-8-[1-(3-fluorophenyl)ethylamino]purin-2-yl]methylidene]carbamic acid
• PubChem CID: 123165077
• Molecular Formula: C30H31ClFN7O2
• Molecular Weight: 576.08 g/mol
• Exact Mass: 575.22
• IUPAC Name: [amino-[6-(3-chlorophenyl)-7-[(4-ethenylcyclohexyl)methyl]-8-[1-(3-fluorophenyl)ethylamino]purin-2-yl]methylidene]carbamic acid
• SMILES: C=CC1CCC(Cn2c(NC(C)c3cccc(F)c3)nc3nc(C(N)=NC(=O)O)nc(-c4cccc(Cl)c4)c32)CC1
• InChI: InChI=1S/C30H31ClFN7O2/c1-3-18-10-12-19(13-11-18)16-39-25-24(21-7-4-8-22(31)14-21)35-28(26(33)36-30(40)41)37-27(25)38-29(39)34-17(2)20-6-5-9-23(32)15-20/h3-9,14-15,17-19H,1,10-13,16H2,2H3,(H2,33,36)(H,40,41)(H,34,35,37,38)
• InChIKey: RZGUMMRJKJFNCB-UHFFFAOYSA-N
• XLogP: 6.83
• TPSA: 131.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.08
LogP ≤ 5	6.83
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': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [amino-[6-(3-chlorophenyl)-7-[(4-ethenylcyclohexyl)methyl]-8-[1-(3-fluorophenyl)ethylamino]purin-2-yl]methylidene]carbamic acid?

The IUPAC name of [amino-[6-(3-chlorophenyl)-7-[(4-ethenylcyclohexyl)methyl]-8-[1-(3-fluorophenyl)ethylamino]purin-2-yl]methylidene]carbamic acid (CID 123165077) is [amino-[6-(3-chlorophenyl)-7-[(4-ethenylcyclohexyl)methyl]-8-[1-(3-fluorophenyl)ethylamino]purin-2-yl]methylidene]carbamic acid.

What is the SMILES notation for [amino-[6-(3-chlorophenyl)-7-[(4-ethenylcyclohexyl)methyl]-8-[1-(3-fluorophenyl)ethylamino]purin-2-yl]methylidene]carbamic acid?

The canonical SMILES for [amino-[6-(3-chlorophenyl)-7-[(4-ethenylcyclohexyl)methyl]-8-[1-(3-fluorophenyl)ethylamino]purin-2-yl]methylidene]carbamic acid is C=CC1CCC(Cn2c(NC(C)c3cccc(F)c3)nc3nc(C(N)=NC(=O)O)nc(-c4cccc(Cl)c4)c32)CC1.

What is the InChIKey of [amino-[6-(3-chlorophenyl)-7-[(4-ethenylcyclohexyl)methyl]-8-[1-(3-fluorophenyl)ethylamino]purin-2-yl]methylidene]carbamic acid?

The InChIKey is RZGUMMRJKJFNCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31ClFN7O2/c1-3-18-10-12-19(13-11-18)16-39-25-24(21-7-4-8-22(31)14-21)35-28(26(33)36-30(40)41)37-27(25)38-29(39)34-17(2)20-6-5-9-23(32)15-20/h3-9,14-15,17-19H,1,10-13,16H2,2H3,(H2,33,36)(H,40,41)(H,34,35,37,38).

What are the key properties of [amino-[6-(3-chlorophenyl)-7-[(4-ethenylcyclohexyl)methyl]-8-[1-(3-fluorophenyl)ethylamino]purin-2-yl]methylidene]carbamic acid?

[amino-[6-(3-chlorophenyl)-7-[(4-ethenylcyclohexyl)methyl]-8-[1-(3-fluorophenyl)ethylamino]purin-2-yl]methylidene]carbamic acid has a molecular weight of 576.08 g/mol, XLogP of 6.83, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [amino-[6-(3-chlorophenyl)-7-[(4-ethenylcyclohexyl)methyl]-8-[1-(3-fluorophenyl)ethylamino]purin-2-yl]methylidene]carbamic acid is sourced from PubChem (CID 123165077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).