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

C22H28FN7O4S — CID 22255141

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

N-[[2-[5-[2-(2-aminoethylamino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methyl]methanesulfonamide (PubChem CID 22255141) has the molecular formula C22H28FN7O4S and a molecular weight of 505.58 g/mol. Its IUPAC name is N-[[2-[5-[2-(2-aminoethylamino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[[2-[5-[2-(2-aminoethylamino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methyl]methanesulfonamide
• PubChem CID: 22255141
• Molecular Formula: C22H28FN7O4S
• Molecular Weight: 505.58 g/mol
• Exact Mass: 505.19
• IUPAC Name: N-[[2-[5-[2-(2-aminoethylamino)pyrimidin-4-yl]-4-(4-fluorophenyl)-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(NCCN)n3)[nH]2)OC1
• InChI: InChI=1S/C22H28FN7O4S/c1-22(11-27-35(2,31)32)12-33-20(34-13-22)19-29-17(14-3-5-15(23)6-4-14)18(30-19)16-7-9-25-21(28-16)26-10-8-24/h3-7,9,20,27H,8,10-13,24H2,1-2H3,(H,29,30)(H,25,26,28)
• InChIKey: NMWMHBNNVKPWGQ-UHFFFAOYSA-N
• XLogP: 1.64
• TPSA: 157.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.58
LogP ≤ 5	1.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of N-[[2-[5-[2-(2-aminoethylamino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methyl]methanesulfonamide (CID 22255141) is N-[[2-[5-[2-(2-aminoethylamino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methyl]methanesulfonamide.

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

The canonical SMILES for N-[[2-[5-[2-(2-aminoethylamino)pyrimidin-4-yl]-4-(4-fluorophenyl)-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(NCCN)n3)[nH]2)OC1.

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

The InChIKey is NMWMHBNNVKPWGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN7O4S/c1-22(11-27-35(2,31)32)12-33-20(34-13-22)19-29-17(14-3-5-15(23)6-4-14)18(30-19)16-7-9-25-21(28-16)26-10-8-24/h3-7,9,20,27H,8,10-13,24H2,1-2H3,(H,29,30)(H,25,26,28).

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

N-[[2-[5-[2-(2-aminoethylamino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methyl]methanesulfonamide has a molecular weight of 505.58 g/mol, XLogP of 1.64, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-[5-[2-(2-aminoethylamino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxan-5-yl]methyl]methanesulfonamide is sourced from PubChem (CID 22255141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).