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

C30H31FN6O3 — CID 22254759

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

N-[[2-[5-[2-(cyclopropylamino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methyl]-2-phenylacetamide (PubChem CID 22254759) has the molecular formula C30H31FN6O3 and a molecular weight of 542.62 g/mol. Its IUPAC name is N-[[2-[5-[2-(cyclopropylamino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methyl]-2-phenylacetamide.

Molecular Properties

• Compound Name: N-[[2-[5-[2-(cyclopropylamino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methyl]-2-phenylacetamide
• PubChem CID: 22254759
• Molecular Formula: C30H31FN6O3
• Molecular Weight: 542.62 g/mol
• Exact Mass: 542.24
• IUPAC Name: N-[[2-[5-[2-(cyclopropylamino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methyl]-2-phenylacetamide
• SMILES: CC1(CNC(=O)Cc2ccccc2)COC(c2nc(-c3ccc(F)cc3)c(-c3ccnc(NC4CC4)n3)[nH]2)OC1
• InChI: InChI=1S/C30H31FN6O3/c1-30(16-33-24(38)15-19-5-3-2-4-6-19)17-39-28(40-18-30)27-36-25(20-7-9-21(31)10-8-20)26(37-27)23-13-14-32-29(35-23)34-22-11-12-22/h2-10,13-14,22,28H,11-12,15-18H2,1H3,(H,33,38)(H,36,37)(H,32,34,35)
• InChIKey: XLNMLPUFPMEHEZ-UHFFFAOYSA-N
• XLogP: 4.66
• TPSA: 114.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.62
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[[2-[5-[2-(cyclopropylamino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methyl]-2-phenylacetamide (CID 22254759) is N-[[2-[5-[2-(cyclopropylamino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methyl]-2-phenylacetamide.

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

The canonical SMILES for N-[[2-[5-[2-(cyclopropylamino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methyl]-2-phenylacetamide is CC1(CNC(=O)Cc2ccccc2)COC(c2nc(-c3ccc(F)cc3)c(-c3ccnc(NC4CC4)n3)[nH]2)OC1.

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

The InChIKey is XLNMLPUFPMEHEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31FN6O3/c1-30(16-33-24(38)15-19-5-3-2-4-6-19)17-39-28(40-18-30)27-36-25(20-7-9-21(31)10-8-20)26(37-27)23-13-14-32-29(35-23)34-22-11-12-22/h2-10,13-14,22,28H,11-12,15-18H2,1H3,(H,33,38)(H,36,37)(H,32,34,35).

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

N-[[2-[5-[2-(cyclopropylamino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methyl]-2-phenylacetamide has a molecular weight of 542.62 g/mol, XLogP of 4.66, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-[5-[2-(cyclopropylamino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methyl]-2-phenylacetamide is sourced from PubChem (CID 22254759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).