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

C32H31FN6O4 — CID 22255481

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

N-[[2-[4-(4-fluorophenyl)-5-[2-(furan-2-ylmethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methyl]-2-phenylacetamide (PubChem CID 22255481) has the molecular formula C32H31FN6O4 and a molecular weight of 582.64 g/mol. Its IUPAC name is N-[[2-[4-(4-fluorophenyl)-5-[2-(furan-2-ylmethylamino)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-(furan-2-ylmethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methyl]-2-phenylacetamide
• PubChem CID: 22255481
• Molecular Formula: C32H31FN6O4
• Molecular Weight: 582.64 g/mol
• Exact Mass: 582.24
• IUPAC Name: N-[[2-[4-(4-fluorophenyl)-5-[2-(furan-2-ylmethylamino)pyrimidin-4-yl]-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(NCc4ccco4)n3)[nH]2)OC1
• InChI: InChI=1S/C32H31FN6O4/c1-32(18-36-26(40)16-21-6-3-2-4-7-21)19-42-30(43-20-32)29-38-27(22-9-11-23(33)12-10-22)28(39-29)25-13-14-34-31(37-25)35-17-24-8-5-15-41-24/h2-15,30H,16-20H2,1H3,(H,36,40)(H,38,39)(H,34,35,37)
• InChIKey: WDQSJCJJJBZQBV-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 127.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.64
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[[2-[4-(4-fluorophenyl)-5-[2-(furan-2-ylmethylamino)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-(furan-2-ylmethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methyl]-2-phenylacetamide (CID 22255481) is N-[[2-[4-(4-fluorophenyl)-5-[2-(furan-2-ylmethylamino)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-(furan-2-ylmethylamino)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-(furan-2-ylmethylamino)pyrimidin-4-yl]-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(NCc4ccco4)n3)[nH]2)OC1.

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

The InChIKey is WDQSJCJJJBZQBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31FN6O4/c1-32(18-36-26(40)16-21-6-3-2-4-7-21)19-42-30(43-20-32)29-38-27(22-9-11-23(33)12-10-22)28(39-29)25-13-14-34-31(37-25)35-17-24-8-5-15-41-24/h2-15,30H,16-20H2,1H3,(H,36,40)(H,38,39)(H,34,35,37).

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

N-[[2-[4-(4-fluorophenyl)-5-[2-(furan-2-ylmethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methyl]-2-phenylacetamide has a molecular weight of 582.64 g/mol, XLogP of 5.29, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-[4-(4-fluorophenyl)-5-[2-(furan-2-ylmethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methyl]-2-phenylacetamide is sourced from PubChem (CID 22255481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).