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

C25H26FN7O3 — CID 54059720

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

N-(cyanomethyl)-2-[4-(4-fluorophenyl)-5-(2-pyrrolidin-1-ylpyrimidin-4-yl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide (PubChem CID 54059720) has the molecular formula C25H26FN7O3 and a molecular weight of 491.53 g/mol. Its IUPAC name is N-(cyanomethyl)-2-[4-(4-fluorophenyl)-5-(2-pyrrolidin-1-ylpyrimidin-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-pyrrolidin-1-ylpyrimidin-4-yl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide
• PubChem CID: 54059720
• Molecular Formula: C25H26FN7O3
• Molecular Weight: 491.53 g/mol
• Exact Mass: 491.21
• IUPAC Name: N-(cyanomethyl)-2-[4-(4-fluorophenyl)-5-(2-pyrrolidin-1-ylpyrimidin-4-yl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide
• SMILES: CC1(C(=O)NCC#N)COC(c2nc(-c3ccc(F)cc3)c(-c3ccnc(N4CCCC4)n3)[nH]2)OC1
• InChI: InChI=1S/C25H26FN7O3/c1-25(23(34)28-11-9-27)14-35-22(36-15-25)21-31-19(16-4-6-17(26)7-5-16)20(32-21)18-8-10-29-24(30-18)33-12-2-3-13-33/h4-8,10,22H,2-3,11-15H2,1H3,(H,28,34)(H,31,32)
• InChIKey: LYURLTOIDQEQHM-UHFFFAOYSA-N
• XLogP: 2.96
• TPSA: 129.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.53
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-2-[4-(4-fluorophenyl)-5-(2-pyrrolidin-1-ylpyrimidin-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-pyrrolidin-1-ylpyrimidin-4-yl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide (CID 54059720) is N-(cyanomethyl)-2-[4-(4-fluorophenyl)-5-(2-pyrrolidin-1-ylpyrimidin-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-pyrrolidin-1-ylpyrimidin-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-pyrrolidin-1-ylpyrimidin-4-yl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide is CC1(C(=O)NCC#N)COC(c2nc(-c3ccc(F)cc3)c(-c3ccnc(N4CCCC4)n3)[nH]2)OC1.

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

The InChIKey is LYURLTOIDQEQHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN7O3/c1-25(23(34)28-11-9-27)14-35-22(36-15-25)21-31-19(16-4-6-17(26)7-5-16)20(32-21)18-8-10-29-24(30-18)33-12-2-3-13-33/h4-8,10,22H,2-3,11-15H2,1H3,(H,28,34)(H,31,32).

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

N-(cyanomethyl)-2-[4-(4-fluorophenyl)-5-(2-pyrrolidin-1-ylpyrimidin-4-yl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide has a molecular weight of 491.53 g/mol, XLogP of 2.96, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(cyanomethyl)-2-[4-(4-fluorophenyl)-5-(2-pyrrolidin-1-ylpyrimidin-4-yl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide is sourced from PubChem (CID 54059720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).