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

C25H28FN7O4 — CID 54393279

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

N-(cyanomethyl)-2-[4-(4-fluorophenyl)-5-[2-(3-methoxypropylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide (PubChem CID 54393279) has the molecular formula C25H28FN7O4 and a molecular weight of 509.54 g/mol. Its IUPAC name is N-(cyanomethyl)-2-[4-(4-fluorophenyl)-5-[2-(3-methoxypropylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide.

Molecular Properties

• Compound Name: N-(cyanomethyl)-2-[4-(4-fluorophenyl)-5-[2-(3-methoxypropylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide
• PubChem CID: 54393279
• Molecular Formula: C25H28FN7O4
• Molecular Weight: 509.54 g/mol
• Exact Mass: 509.22
• IUPAC Name: N-(cyanomethyl)-2-[4-(4-fluorophenyl)-5-[2-(3-methoxypropylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide
• SMILES: COCCCNc1nccc(-c2[nH]c(C3OCC(C)(C(=O)NCC#N)CO3)nc2-c2ccc(F)cc2)n1
• InChI: InChI=1S/C25H28FN7O4/c1-25(23(34)28-12-9-27)14-36-22(37-15-25)21-32-19(16-4-6-17(26)7-5-16)20(33-21)18-8-11-30-24(31-18)29-10-3-13-35-2/h4-8,11,22H,3,10,12-15H2,1-2H3,(H,28,34)(H,32,33)(H,29,30,31)
• InChIKey: VIECOVQETNIWOO-UHFFFAOYSA-N
• XLogP: 2.81
• TPSA: 147.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.54
LogP ≤ 5	2.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-(cyanomethyl)-2-[4-(4-fluorophenyl)-5-[2-(3-methoxypropylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide (CID 54393279) is N-(cyanomethyl)-2-[4-(4-fluorophenyl)-5-[2-(3-methoxypropylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide.

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

The canonical SMILES for N-(cyanomethyl)-2-[4-(4-fluorophenyl)-5-[2-(3-methoxypropylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide is COCCCNc1nccc(-c2[nH]c(C3OCC(C)(C(=O)NCC#N)CO3)nc2-c2ccc(F)cc2)n1.

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

The InChIKey is VIECOVQETNIWOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28FN7O4/c1-25(23(34)28-12-9-27)14-36-22(37-15-25)21-32-19(16-4-6-17(26)7-5-16)20(33-21)18-8-11-30-24(31-18)29-10-3-13-35-2/h4-8,11,22H,3,10,12-15H2,1-2H3,(H,28,34)(H,32,33)(H,29,30,31).

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

N-(cyanomethyl)-2-[4-(4-fluorophenyl)-5-[2-(3-methoxypropylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide has a molecular weight of 509.54 g/mol, XLogP of 2.81, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(cyanomethyl)-2-[4-(4-fluorophenyl)-5-[2-(3-methoxypropylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide is sourced from PubChem (CID 54393279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).