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

C31H41FN8O4 — CID 22255090

About [2-[4-(4-fluorophenyl)-5-[2-(3-morpholin-4-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-morpholin-4-ylpropylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-(4-methylpiperazin-1-yl)methanone (PubChem CID 22255090) has the molecular formula C31H41FN8O4 and a molecular weight of 608.72 g/mol. Its IUPAC name is [2-[4-(4-fluorophenyl)-5-[2-(3-morpholin-4-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-morpholin-4-ylpropylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-(4-methylpiperazin-1-yl)methanone
• PubChem CID: 22255090
• Molecular Formula: C31H41FN8O4
• Molecular Weight: 608.72 g/mol
• Exact Mass: 608.32
• IUPAC Name: [2-[4-(4-fluorophenyl)-5-[2-(3-morpholin-4-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(NCCCN5CCOCC5)n4)[nH]3)OC2)CC1
• InChI: InChI=1S/C31H41FN8O4/c1-31(29(41)40-14-12-38(2)13-15-40)20-43-28(44-21-31)27-36-25(22-4-6-23(32)7-5-22)26(37-27)24-8-10-34-30(35-24)33-9-3-11-39-16-18-42-19-17-39/h4-8,10,28H,3,9,11-21H2,1-2H3,(H,36,37)(H,33,34,35)
• InChIKey: VYSQKLDLSPQNBK-UHFFFAOYSA-N
• XLogP: 2.63
• TPSA: 120.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.72
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	2
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-morpholin-4-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-morpholin-4-ylpropylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]-(4-methylpiperazin-1-yl)methanone (CID 22255090) is [2-[4-(4-fluorophenyl)-5-[2-(3-morpholin-4-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-morpholin-4-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-morpholin-4-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(NCCCN5CCOCC5)n4)[nH]3)OC2)CC1.

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

The InChIKey is VYSQKLDLSPQNBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41FN8O4/c1-31(29(41)40-14-12-38(2)13-15-40)20-43-28(44-21-31)27-36-25(22-4-6-23(32)7-5-22)26(37-27)24-8-10-34-30(35-24)33-9-3-11-39-16-18-42-19-17-39/h4-8,10,28H,3,9,11-21H2,1-2H3,(H,36,37)(H,33,34,35).

What are the key properties of [2-[4-(4-fluorophenyl)-5-[2-(3-morpholin-4-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-morpholin-4-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 608.72 g/mol, XLogP of 2.63, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-(4-fluorophenyl)-5-[2-(3-morpholin-4-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 22255090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).