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

C24H26FN7O4 — CID 91329485

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

N-(2-cyanoethyl)-2-[[4-(4-fluorophenyl)-5-[2-(2-hydroxyethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]methyl]-1,3-dioxane-5-carboxamide (PubChem CID 91329485) has the molecular formula C24H26FN7O4 and a molecular weight of 495.52 g/mol. Its IUPAC name is N-(2-cyanoethyl)-2-[[4-(4-fluorophenyl)-5-[2-(2-hydroxyethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]methyl]-1,3-dioxane-5-carboxamide.

Molecular Properties

• Compound Name: N-(2-cyanoethyl)-2-[[4-(4-fluorophenyl)-5-[2-(2-hydroxyethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]methyl]-1,3-dioxane-5-carboxamide
• PubChem CID: 91329485
• Molecular Formula: C24H26FN7O4
• Molecular Weight: 495.52 g/mol
• Exact Mass: 495.20
• IUPAC Name: N-(2-cyanoethyl)-2-[[4-(4-fluorophenyl)-5-[2-(2-hydroxyethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]methyl]-1,3-dioxane-5-carboxamide
• SMILES: N#CCCNC(=O)C1COC(Cc2nc(-c3ccc(F)cc3)c(-c3ccnc(NCCO)n3)[nH]2)OC1
• InChI: InChI=1S/C24H26FN7O4/c25-17-4-2-15(3-5-17)21-22(18-6-9-28-24(30-18)29-10-11-33)32-19(31-21)12-20-35-13-16(14-36-20)23(34)27-8-1-7-26/h2-6,9,16,20,33H,1,8,10-14H2,(H,27,34)(H,31,32)(H,28,29,30)
• InChIKey: HKHQJFSECATVFM-UHFFFAOYSA-N
• XLogP: 1.64
• TPSA: 158.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.52
LogP ≤ 5	1.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-(2-cyanoethyl)-2-[[4-(4-fluorophenyl)-5-[2-(2-hydroxyethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]methyl]-1,3-dioxane-5-carboxamide (CID 91329485) is N-(2-cyanoethyl)-2-[[4-(4-fluorophenyl)-5-[2-(2-hydroxyethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]methyl]-1,3-dioxane-5-carboxamide.

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

The canonical SMILES for N-(2-cyanoethyl)-2-[[4-(4-fluorophenyl)-5-[2-(2-hydroxyethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]methyl]-1,3-dioxane-5-carboxamide is N#CCCNC(=O)C1COC(Cc2nc(-c3ccc(F)cc3)c(-c3ccnc(NCCO)n3)[nH]2)OC1.

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

The InChIKey is HKHQJFSECATVFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN7O4/c25-17-4-2-15(3-5-17)21-22(18-6-9-28-24(30-18)29-10-11-33)32-19(31-21)12-20-35-13-16(14-36-20)23(34)27-8-1-7-26/h2-6,9,16,20,33H,1,8,10-14H2,(H,27,34)(H,31,32)(H,28,29,30).

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

N-(2-cyanoethyl)-2-[[4-(4-fluorophenyl)-5-[2-(2-hydroxyethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]methyl]-1,3-dioxane-5-carboxamide has a molecular weight of 495.52 g/mol, XLogP of 1.64, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-cyanoethyl)-2-[[4-(4-fluorophenyl)-5-[2-(2-hydroxyethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]methyl]-1,3-dioxane-5-carboxamide is sourced from PubChem (CID 91329485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).