N-cyclohexyl-2-[[4-(4-fluorophenyl)-5-[2-(2-methoxyethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]methyl]-1,3-dioxane-5-carboxamide

C28H35FN6O4 — CID 90824795

About N-cyclohexyl-2-[[4-(4-fluorophenyl)-5-[2-(2-methoxyethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]methyl]-1,3-dioxane-5-carboxamide

N-cyclohexyl-2-[[4-(4-fluorophenyl)-5-[2-(2-methoxyethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]methyl]-1,3-dioxane-5-carboxamide (PubChem CID 90824795) has the molecular formula C28H35FN6O4 and a molecular weight of 538.62 g/mol. Its IUPAC name is N-cyclohexyl-2-[[4-(4-fluorophenyl)-5-[2-(2-methoxyethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]methyl]-1,3-dioxane-5-carboxamide.

Molecular Properties

• Compound Name: N-cyclohexyl-2-[[4-(4-fluorophenyl)-5-[2-(2-methoxyethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]methyl]-1,3-dioxane-5-carboxamide
• PubChem CID: 90824795
• Molecular Formula: C28H35FN6O4
• Molecular Weight: 538.62 g/mol
• Exact Mass: 538.27
• IUPAC Name: N-cyclohexyl-2-[[4-(4-fluorophenyl)-5-[2-(2-methoxyethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]methyl]-1,3-dioxane-5-carboxamide
• SMILES: COCCNc1nccc(-c2[nH]c(CC3OCC(C(=O)NC4CCCCC4)CO3)nc2-c2ccc(F)cc2)n1
• InChI: InChI=1S/C28H35FN6O4/c1-37-14-13-31-28-30-12-11-22(33-28)26-25(18-7-9-20(29)10-8-18)34-23(35-26)15-24-38-16-19(17-39-24)27(36)32-21-5-3-2-4-6-21/h7-12,19,21,24H,2-6,13-17H2,1H3,(H,32,36)(H,34,35)(H,30,31,33)
• InChIKey: QGYGAFITBQNULK-UHFFFAOYSA-N
• XLogP: 3.71
• TPSA: 123.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.62
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-[[4-(4-fluorophenyl)-5-[2-(2-methoxyethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]methyl]-1,3-dioxane-5-carboxamide?

The IUPAC name of N-cyclohexyl-2-[[4-(4-fluorophenyl)-5-[2-(2-methoxyethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]methyl]-1,3-dioxane-5-carboxamide (CID 90824795) is N-cyclohexyl-2-[[4-(4-fluorophenyl)-5-[2-(2-methoxyethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]methyl]-1,3-dioxane-5-carboxamide.

What is the SMILES notation for N-cyclohexyl-2-[[4-(4-fluorophenyl)-5-[2-(2-methoxyethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]methyl]-1,3-dioxane-5-carboxamide?

The canonical SMILES for N-cyclohexyl-2-[[4-(4-fluorophenyl)-5-[2-(2-methoxyethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]methyl]-1,3-dioxane-5-carboxamide is COCCNc1nccc(-c2[nH]c(CC3OCC(C(=O)NC4CCCCC4)CO3)nc2-c2ccc(F)cc2)n1.

What is the InChIKey of N-cyclohexyl-2-[[4-(4-fluorophenyl)-5-[2-(2-methoxyethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]methyl]-1,3-dioxane-5-carboxamide?

The InChIKey is QGYGAFITBQNULK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35FN6O4/c1-37-14-13-31-28-30-12-11-22(33-28)26-25(18-7-9-20(29)10-8-18)34-23(35-26)15-24-38-16-19(17-39-24)27(36)32-21-5-3-2-4-6-21/h7-12,19,21,24H,2-6,13-17H2,1H3,(H,32,36)(H,34,35)(H,30,31,33).

What are the key properties of N-cyclohexyl-2-[[4-(4-fluorophenyl)-5-[2-(2-methoxyethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]methyl]-1,3-dioxane-5-carboxamide?

N-cyclohexyl-2-[[4-(4-fluorophenyl)-5-[2-(2-methoxyethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]methyl]-1,3-dioxane-5-carboxamide has a molecular weight of 538.62 g/mol, XLogP of 3.71, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-cyclohexyl-2-[[4-(4-fluorophenyl)-5-[2-(2-methoxyethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]methyl]-1,3-dioxane-5-carboxamide is sourced from PubChem (CID 90824795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).