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

C23H29FN6O5S — CID 22254694

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

N-[[2-[4-(4-fluorophenyl)-5-[2-(3-hydroxypropylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methyl]methanesulfonamide (PubChem CID 22254694) has the molecular formula C23H29FN6O5S and a molecular weight of 520.59 g/mol. Its IUPAC name is N-[[2-[4-(4-fluorophenyl)-5-[2-(3-hydroxypropylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[[2-[4-(4-fluorophenyl)-5-[2-(3-hydroxypropylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methyl]methanesulfonamide
• PubChem CID: 22254694
• Molecular Formula: C23H29FN6O5S
• Molecular Weight: 520.59 g/mol
• Exact Mass: 520.19
• IUPAC Name: N-[[2-[4-(4-fluorophenyl)-5-[2-(3-hydroxypropylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methyl]methanesulfonamide
• SMILES: CC1(CNS(C)(=O)=O)COC(c2nc(-c3ccc(F)cc3)c(-c3ccnc(NCCCO)n3)[nH]2)OC1
• InChI: InChI=1S/C23H29FN6O5S/c1-23(12-27-36(2,32)33)13-34-21(35-14-23)20-29-18(15-4-6-16(24)7-5-15)19(30-20)17-8-10-26-22(28-17)25-9-3-11-31/h4-8,10,21,27,31H,3,9,11-14H2,1-2H3,(H,29,30)(H,25,26,28)
• InChIKey: SQGKHNDYJPZIEX-UHFFFAOYSA-N
• XLogP: 2.07
• TPSA: 151.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.59
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	4
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 N-[[2-[4-(4-fluorophenyl)-5-[2-(3-hydroxypropylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methyl]methanesulfonamide?

The IUPAC name of N-[[2-[4-(4-fluorophenyl)-5-[2-(3-hydroxypropylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methyl]methanesulfonamide (CID 22254694) is N-[[2-[4-(4-fluorophenyl)-5-[2-(3-hydroxypropylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methyl]methanesulfonamide.

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

The canonical SMILES for N-[[2-[4-(4-fluorophenyl)-5-[2-(3-hydroxypropylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methyl]methanesulfonamide is CC1(CNS(C)(=O)=O)COC(c2nc(-c3ccc(F)cc3)c(-c3ccnc(NCCCO)n3)[nH]2)OC1.

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

The InChIKey is SQGKHNDYJPZIEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FN6O5S/c1-23(12-27-36(2,32)33)13-34-21(35-14-23)20-29-18(15-4-6-16(24)7-5-15)19(30-20)17-8-10-26-22(28-17)25-9-3-11-31/h4-8,10,21,27,31H,3,9,11-14H2,1-2H3,(H,29,30)(H,25,26,28).

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

N-[[2-[4-(4-fluorophenyl)-5-[2-(3-hydroxypropylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methyl]methanesulfonamide has a molecular weight of 520.59 g/mol, XLogP of 2.07, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-[4-(4-fluorophenyl)-5-[2-(3-hydroxypropylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methyl]methanesulfonamide is sourced from PubChem (CID 22254694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).