[2-[[4-(4-fluorophenyl)-5-[2-(3-hydroxypropylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]methyl]-1,3-dioxan-5-yl]-(4-methylpiperazin-1-yl)methanone

C27H34FN7O4 — CID 54472044

About [2-[[4-(4-fluorophenyl)-5-[2-(3-hydroxypropylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]methyl]-1,3-dioxan-5-yl]-(4-methylpiperazin-1-yl)methanone

[2-[[4-(4-fluorophenyl)-5-[2-(3-hydroxypropylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]methyl]-1,3-dioxan-5-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 54472044) has the molecular formula C27H34FN7O4 and a molecular weight of 539.61 g/mol. Its IUPAC name is [2-[[4-(4-fluorophenyl)-5-[2-(3-hydroxypropylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]methyl]-1,3-dioxan-5-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

• Compound Name: [2-[[4-(4-fluorophenyl)-5-[2-(3-hydroxypropylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]methyl]-1,3-dioxan-5-yl]-(4-methylpiperazin-1-yl)methanone
• PubChem CID: 54472044
• Molecular Formula: C27H34FN7O4
• Molecular Weight: 539.61 g/mol
• Exact Mass: 539.27
• IUPAC Name: [2-[[4-(4-fluorophenyl)-5-[2-(3-hydroxypropylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]methyl]-1,3-dioxan-5-yl]-(4-methylpiperazin-1-yl)methanone
• SMILES: CN1CCN(C(=O)C2COC(Cc3nc(-c4ccc(F)cc4)c(-c4ccnc(NCCCO)n4)[nH]3)OC2)CC1
• InChI: InChI=1S/C27H34FN7O4/c1-34-10-12-35(13-11-34)26(37)19-16-38-23(39-17-19)15-22-32-24(18-3-5-20(28)6-4-18)25(33-22)21-7-9-30-27(31-21)29-8-2-14-36/h3-7,9,19,23,36H,2,8,10-17H2,1H3,(H,32,33)(H,29,30,31)
• InChIKey: XJAJISNMQXKGIY-UHFFFAOYSA-N
• XLogP: 1.77
• TPSA: 128.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	539.61
LogP ≤ 5	1.77
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-(3-hydroxypropylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]methyl]-1,3-dioxan-5-yl]-(4-methylpiperazin-1-yl)methanone?

The IUPAC name of [2-[[4-(4-fluorophenyl)-5-[2-(3-hydroxypropylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]methyl]-1,3-dioxan-5-yl]-(4-methylpiperazin-1-yl)methanone (CID 54472044) is [2-[[4-(4-fluorophenyl)-5-[2-(3-hydroxypropylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]methyl]-1,3-dioxan-5-yl]-(4-methylpiperazin-1-yl)methanone.

What is the SMILES notation for [2-[[4-(4-fluorophenyl)-5-[2-(3-hydroxypropylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]methyl]-1,3-dioxan-5-yl]-(4-methylpiperazin-1-yl)methanone?

The canonical SMILES for [2-[[4-(4-fluorophenyl)-5-[2-(3-hydroxypropylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]methyl]-1,3-dioxan-5-yl]-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)C2COC(Cc3nc(-c4ccc(F)cc4)c(-c4ccnc(NCCCO)n4)[nH]3)OC2)CC1.

What is the InChIKey of [2-[[4-(4-fluorophenyl)-5-[2-(3-hydroxypropylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]methyl]-1,3-dioxan-5-yl]-(4-methylpiperazin-1-yl)methanone?

The InChIKey is XJAJISNMQXKGIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34FN7O4/c1-34-10-12-35(13-11-34)26(37)19-16-38-23(39-17-19)15-22-32-24(18-3-5-20(28)6-4-18)25(33-22)21-7-9-30-27(31-21)29-8-2-14-36/h3-7,9,19,23,36H,2,8,10-17H2,1H3,(H,32,33)(H,29,30,31).

What are the key properties of [2-[[4-(4-fluorophenyl)-5-[2-(3-hydroxypropylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]methyl]-1,3-dioxan-5-yl]-(4-methylpiperazin-1-yl)methanone?

[2-[[4-(4-fluorophenyl)-5-[2-(3-hydroxypropylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]methyl]-1,3-dioxan-5-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 539.61 g/mol, XLogP of 1.77, 9 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-(3-hydroxypropylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]methyl]-1,3-dioxan-5-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 54472044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).