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

C30H33FN6O3 — CID 22255088

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

N-[[2-[4-(4-fluorophenyl)-5-[2-(propylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methyl]-2-phenylacetamide (PubChem CID 22255088) has the molecular formula C30H33FN6O3 and a molecular weight of 544.63 g/mol. Its IUPAC name is N-[[2-[4-(4-fluorophenyl)-5-[2-(propylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methyl]-2-phenylacetamide.

Molecular Properties

• Compound Name: N-[[2-[4-(4-fluorophenyl)-5-[2-(propylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methyl]-2-phenylacetamide
• PubChem CID: 22255088
• Molecular Formula: C30H33FN6O3
• Molecular Weight: 544.63 g/mol
• Exact Mass: 544.26
• IUPAC Name: N-[[2-[4-(4-fluorophenyl)-5-[2-(propylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methyl]-2-phenylacetamide
• SMILES: CCCNc1nccc(-c2[nH]c(C3OCC(C)(CNC(=O)Cc4ccccc4)CO3)nc2-c2ccc(F)cc2)n1
• InChI: InChI=1S/C30H33FN6O3/c1-3-14-32-29-33-15-13-23(35-29)26-25(21-9-11-22(31)12-10-21)36-27(37-26)28-39-18-30(2,19-40-28)17-34-24(38)16-20-7-5-4-6-8-20/h4-13,15,28H,3,14,16-19H2,1-2H3,(H,34,38)(H,36,37)(H,32,33,35)
• InChIKey: AOBWXPDEUVXYPU-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 114.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.63
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[[2-[4-(4-fluorophenyl)-5-[2-(propylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methyl]-2-phenylacetamide?

The IUPAC name of N-[[2-[4-(4-fluorophenyl)-5-[2-(propylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methyl]-2-phenylacetamide (CID 22255088) is N-[[2-[4-(4-fluorophenyl)-5-[2-(propylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methyl]-2-phenylacetamide.

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

The canonical SMILES for N-[[2-[4-(4-fluorophenyl)-5-[2-(propylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methyl]-2-phenylacetamide is CCCNc1nccc(-c2[nH]c(C3OCC(C)(CNC(=O)Cc4ccccc4)CO3)nc2-c2ccc(F)cc2)n1.

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

The InChIKey is AOBWXPDEUVXYPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33FN6O3/c1-3-14-32-29-33-15-13-23(35-29)26-25(21-9-11-22(31)12-10-21)36-27(37-26)28-39-18-30(2,19-40-28)17-34-24(38)16-20-7-5-4-6-8-20/h4-13,15,28H,3,14,16-19H2,1-2H3,(H,34,38)(H,36,37)(H,32,33,35).

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

N-[[2-[4-(4-fluorophenyl)-5-[2-(propylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methyl]-2-phenylacetamide has a molecular weight of 544.63 g/mol, XLogP of 4.91, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-[4-(4-fluorophenyl)-5-[2-(propylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methyl]-2-phenylacetamide is sourced from PubChem (CID 22255088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).