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

C29H32FN7O4 — CID 54195147

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

2-[[4-(4-fluorophenyl)-5-[2-(pyridin-4-ylmethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]methyl]-N-(3-methoxypropyl)-1,3-dioxane-5-carboxamide (PubChem CID 54195147) has the molecular formula C29H32FN7O4 and a molecular weight of 561.62 g/mol. Its IUPAC name is 2-[[4-(4-fluorophenyl)-5-[2-(pyridin-4-ylmethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]methyl]-N-(3-methoxypropyl)-1,3-dioxane-5-carboxamide.

Molecular Properties

• Compound Name: 2-[[4-(4-fluorophenyl)-5-[2-(pyridin-4-ylmethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]methyl]-N-(3-methoxypropyl)-1,3-dioxane-5-carboxamide
• PubChem CID: 54195147
• Molecular Formula: C29H32FN7O4
• Molecular Weight: 561.62 g/mol
• Exact Mass: 561.25
• IUPAC Name: 2-[[4-(4-fluorophenyl)-5-[2-(pyridin-4-ylmethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]methyl]-N-(3-methoxypropyl)-1,3-dioxane-5-carboxamide
• SMILES: COCCCNC(=O)C1COC(Cc2nc(-c3ccc(F)cc3)c(-c3ccnc(NCc4ccncc4)n3)[nH]2)OC1
• InChI: InChI=1S/C29H32FN7O4/c1-39-14-2-10-32-28(38)21-17-40-25(41-18-21)15-24-36-26(20-3-5-22(30)6-4-20)27(37-24)23-9-13-33-29(35-23)34-16-19-7-11-31-12-8-19/h3-9,11-13,21,25H,2,10,14-18H2,1H3,(H,32,38)(H,36,37)(H,33,34,35)
• InChIKey: PLGQONCMGOMXNI-UHFFFAOYSA-N
• XLogP: 3.36
• TPSA: 136.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.62
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	3
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 2-[[4-(4-fluorophenyl)-5-[2-(pyridin-4-ylmethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]methyl]-N-(3-methoxypropyl)-1,3-dioxane-5-carboxamide?

The IUPAC name of 2-[[4-(4-fluorophenyl)-5-[2-(pyridin-4-ylmethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]methyl]-N-(3-methoxypropyl)-1,3-dioxane-5-carboxamide (CID 54195147) is 2-[[4-(4-fluorophenyl)-5-[2-(pyridin-4-ylmethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]methyl]-N-(3-methoxypropyl)-1,3-dioxane-5-carboxamide.

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

The canonical SMILES for 2-[[4-(4-fluorophenyl)-5-[2-(pyridin-4-ylmethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]methyl]-N-(3-methoxypropyl)-1,3-dioxane-5-carboxamide is COCCCNC(=O)C1COC(Cc2nc(-c3ccc(F)cc3)c(-c3ccnc(NCc4ccncc4)n3)[nH]2)OC1.

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

The InChIKey is PLGQONCMGOMXNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32FN7O4/c1-39-14-2-10-32-28(38)21-17-40-25(41-18-21)15-24-36-26(20-3-5-22(30)6-4-20)27(37-24)23-9-13-33-29(35-23)34-16-19-7-11-31-12-8-19/h3-9,11-13,21,25H,2,10,14-18H2,1H3,(H,32,38)(H,36,37)(H,33,34,35).

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

2-[[4-(4-fluorophenyl)-5-[2-(pyridin-4-ylmethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]methyl]-N-(3-methoxypropyl)-1,3-dioxane-5-carboxamide has a molecular weight of 561.62 g/mol, XLogP of 3.36, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(4-fluorophenyl)-5-[2-(pyridin-4-ylmethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]methyl]-N-(3-methoxypropyl)-1,3-dioxane-5-carboxamide is sourced from PubChem (CID 54195147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).