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

C28H36FN7O4 — CID 54164823

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

2-[4-(4-fluorophenyl)-5-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1H-imidazol-2-yl]-N-(3-methoxypropyl)-5-methyl-1,3-dioxane-5-carboxamide (PubChem CID 54164823) has the molecular formula C28H36FN7O4 and a molecular weight of 553.64 g/mol. Its IUPAC name is 2-[4-(4-fluorophenyl)-5-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1H-imidazol-2-yl]-N-(3-methoxypropyl)-5-methyl-1,3-dioxane-5-carboxamide.

Molecular Properties

• Compound Name: 2-[4-(4-fluorophenyl)-5-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1H-imidazol-2-yl]-N-(3-methoxypropyl)-5-methyl-1,3-dioxane-5-carboxamide
• PubChem CID: 54164823
• Molecular Formula: C28H36FN7O4
• Molecular Weight: 553.64 g/mol
• Exact Mass: 553.28
• IUPAC Name: 2-[4-(4-fluorophenyl)-5-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1H-imidazol-2-yl]-N-(3-methoxypropyl)-5-methyl-1,3-dioxane-5-carboxamide
• SMILES: COCCCNC(=O)C1(C)COC(c2nc(-c3ccc(F)cc3)c(-c3ccnc(N4CCN(C)CC4)n3)[nH]2)OC1
• InChI: InChI=1S/C28H36FN7O4/c1-28(26(37)30-10-4-16-38-3)17-39-25(40-18-28)24-33-22(19-5-7-20(29)8-6-19)23(34-24)21-9-11-31-27(32-21)36-14-12-35(2)13-15-36/h5-9,11,25H,4,10,12-18H2,1-3H3,(H,30,37)(H,33,34)
• InChIKey: OQXDYWXUFQWSTB-UHFFFAOYSA-N
• XLogP: 2.63
• TPSA: 117.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.64
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	2
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-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1H-imidazol-2-yl]-N-(3-methoxypropyl)-5-methyl-1,3-dioxane-5-carboxamide?

The IUPAC name of 2-[4-(4-fluorophenyl)-5-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1H-imidazol-2-yl]-N-(3-methoxypropyl)-5-methyl-1,3-dioxane-5-carboxamide (CID 54164823) is 2-[4-(4-fluorophenyl)-5-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1H-imidazol-2-yl]-N-(3-methoxypropyl)-5-methyl-1,3-dioxane-5-carboxamide.

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

The canonical SMILES for 2-[4-(4-fluorophenyl)-5-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1H-imidazol-2-yl]-N-(3-methoxypropyl)-5-methyl-1,3-dioxane-5-carboxamide is COCCCNC(=O)C1(C)COC(c2nc(-c3ccc(F)cc3)c(-c3ccnc(N4CCN(C)CC4)n3)[nH]2)OC1.

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

The InChIKey is OQXDYWXUFQWSTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36FN7O4/c1-28(26(37)30-10-4-16-38-3)17-39-25(40-18-28)24-33-22(19-5-7-20(29)8-6-19)23(34-24)21-9-11-31-27(32-21)36-14-12-35(2)13-15-36/h5-9,11,25H,4,10,12-18H2,1-3H3,(H,30,37)(H,33,34).

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

2-[4-(4-fluorophenyl)-5-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1H-imidazol-2-yl]-N-(3-methoxypropyl)-5-methyl-1,3-dioxane-5-carboxamide has a molecular weight of 553.64 g/mol, XLogP of 2.63, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(4-fluorophenyl)-5-[2-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-1H-imidazol-2-yl]-N-(3-methoxypropyl)-5-methyl-1,3-dioxane-5-carboxamide is sourced from PubChem (CID 54164823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).