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

C35H35FN6O3 — CID 54201635

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

N-[[2-[4-(4-fluorophenyl)-5-[2-(1-phenylethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methyl]-2-phenylacetamide (PubChem CID 54201635) has the molecular formula C35H35FN6O3 and a molecular weight of 606.70 g/mol. Its IUPAC name is N-[[2-[4-(4-fluorophenyl)-5-[2-(1-phenylethylamino)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-(1-phenylethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methyl]-2-phenylacetamide
• PubChem CID: 54201635
• Molecular Formula: C35H35FN6O3
• Molecular Weight: 606.70 g/mol
• Exact Mass: 606.28
• IUPAC Name: N-[[2-[4-(4-fluorophenyl)-5-[2-(1-phenylethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methyl]-2-phenylacetamide
• SMILES: CC(Nc1nccc(-c2[nH]c(C3OCC(C)(CNC(=O)Cc4ccccc4)CO3)nc2-c2ccc(F)cc2)n1)c1ccccc1
• InChI: InChI=1S/C35H35FN6O3/c1-23(25-11-7-4-8-12-25)39-34-37-18-17-28(40-34)31-30(26-13-15-27(36)16-14-26)41-32(42-31)33-44-21-35(2,22-45-33)20-38-29(43)19-24-9-5-3-6-10-24/h3-18,23,33H,19-22H2,1-2H3,(H,38,43)(H,41,42)(H,37,39,40)
• InChIKey: PPRCCXDVZMNCAU-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 114.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.70
LogP ≤ 5	6.26
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-(1-phenylethylamino)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-(1-phenylethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methyl]-2-phenylacetamide (CID 54201635) is N-[[2-[4-(4-fluorophenyl)-5-[2-(1-phenylethylamino)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-(1-phenylethylamino)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-(1-phenylethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methyl]-2-phenylacetamide is CC(Nc1nccc(-c2[nH]c(C3OCC(C)(CNC(=O)Cc4ccccc4)CO3)nc2-c2ccc(F)cc2)n1)c1ccccc1.

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

The InChIKey is PPRCCXDVZMNCAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35FN6O3/c1-23(25-11-7-4-8-12-25)39-34-37-18-17-28(40-34)31-30(26-13-15-27(36)16-14-26)41-32(42-31)33-44-21-35(2,22-45-33)20-38-29(43)19-24-9-5-3-6-10-24/h3-18,23,33H,19-22H2,1-2H3,(H,38,43)(H,41,42)(H,37,39,40).

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

N-[[2-[4-(4-fluorophenyl)-5-[2-(1-phenylethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methyl]-2-phenylacetamide has a molecular weight of 606.70 g/mol, XLogP of 6.26, 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-(1-phenylethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methyl]-2-phenylacetamide is sourced from PubChem (CID 54201635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).