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

C30H40FN9O3 — CID 22254708

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

[2-[4-(4-fluorophenyl)-5-[2-(3-imidazolidin-1-ylpropylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 22254708) has the molecular formula C30H40FN9O3 and a molecular weight of 593.71 g/mol. Its IUPAC name is [2-[4-(4-fluorophenyl)-5-[2-(3-imidazolidin-1-ylpropylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-(4-methylpiperazin-1-yl)methanone.

Molecular Properties

• Compound Name: [2-[4-(4-fluorophenyl)-5-[2-(3-imidazolidin-1-ylpropylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-(4-methylpiperazin-1-yl)methanone
• PubChem CID: 22254708
• Molecular Formula: C30H40FN9O3
• Molecular Weight: 593.71 g/mol
• Exact Mass: 593.32
• IUPAC Name: [2-[4-(4-fluorophenyl)-5-[2-(3-imidazolidin-1-ylpropylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-(4-methylpiperazin-1-yl)methanone
• SMILES: CN1CCN(C(=O)C2(C)COC(c3nc(-c4ccc(F)cc4)c(-c4ccnc(NCCCN5CCNC5)n4)[nH]3)OC2)CC1
• InChI: InChI=1S/C30H40FN9O3/c1-30(28(41)40-16-14-38(2)15-17-40)18-42-27(43-19-30)26-36-24(21-4-6-22(31)7-5-21)25(37-26)23-8-10-34-29(35-23)33-9-3-12-39-13-11-32-20-39/h4-8,10,27,32H,3,9,11-20H2,1-2H3,(H,36,37)(H,33,34,35)
• InChIKey: BRFWICYFFDZLJV-UHFFFAOYSA-N
• XLogP: 2.16
• TPSA: 123.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.71
LogP ≤ 5	2.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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-imidazolidin-1-ylpropylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-(4-methylpiperazin-1-yl)methanone?

The IUPAC name of [2-[4-(4-fluorophenyl)-5-[2-(3-imidazolidin-1-ylpropylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-(4-methylpiperazin-1-yl)methanone (CID 22254708) is [2-[4-(4-fluorophenyl)-5-[2-(3-imidazolidin-1-ylpropylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-(4-methylpiperazin-1-yl)methanone.

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

The canonical SMILES for [2-[4-(4-fluorophenyl)-5-[2-(3-imidazolidin-1-ylpropylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-(4-methylpiperazin-1-yl)methanone is CN1CCN(C(=O)C2(C)COC(c3nc(-c4ccc(F)cc4)c(-c4ccnc(NCCCN5CCNC5)n4)[nH]3)OC2)CC1.

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

The InChIKey is BRFWICYFFDZLJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40FN9O3/c1-30(28(41)40-16-14-38(2)15-17-40)18-42-27(43-19-30)26-36-24(21-4-6-22(31)7-5-21)25(37-26)23-8-10-34-29(35-23)33-9-3-12-39-13-11-32-20-39/h4-8,10,27,32H,3,9,11-20H2,1-2H3,(H,36,37)(H,33,34,35).

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

[2-[4-(4-fluorophenyl)-5-[2-(3-imidazolidin-1-ylpropylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-(4-methylpiperazin-1-yl)methanone has a molecular weight of 593.71 g/mol, XLogP of 2.16, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-(4-fluorophenyl)-5-[2-(3-imidazolidin-1-ylpropylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-(4-methylpiperazin-1-yl)methanone is sourced from PubChem (CID 22254708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).