N-(2-aminoethyl)-2-[5-[2-(2-cyanohexylamino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide

C28H35FN8O3 — CID 91302399

About N-(2-aminoethyl)-2-[5-[2-(2-cyanohexylamino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide

N-(2-aminoethyl)-2-[5-[2-(2-cyanohexylamino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide (PubChem CID 91302399) has the molecular formula C28H35FN8O3 and a molecular weight of 550.64 g/mol. Its IUPAC name is N-(2-aminoethyl)-2-[5-[2-(2-cyanohexylamino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide.

Molecular Properties

• Compound Name: N-(2-aminoethyl)-2-[5-[2-(2-cyanohexylamino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide
• PubChem CID: 91302399
• Molecular Formula: C28H35FN8O3
• Molecular Weight: 550.64 g/mol
• Exact Mass: 550.28
• IUPAC Name: N-(2-aminoethyl)-2-[5-[2-(2-cyanohexylamino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide
• SMILES: CCCCC(C#N)CNc1nccc(-c2[nH]c(C3OCC(C)(C(=O)NCCN)CO3)nc2-c2ccc(F)cc2)n1
• InChI: InChI=1S/C28H35FN8O3/c1-3-4-5-18(14-31)15-34-27-33-12-10-21(35-27)23-22(19-6-8-20(29)9-7-19)36-24(37-23)25-39-16-28(2,17-40-25)26(38)32-13-11-30/h6-10,12,18,25H,3-5,11,13,15-17,30H2,1-2H3,(H,32,38)(H,36,37)(H,33,34,35)
• InChIKey: RRHNZZSZYOWAGT-UHFFFAOYSA-N
• XLogP: 3.54
• TPSA: 163.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.64
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-2-[5-[2-(2-cyanohexylamino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide?

The IUPAC name of N-(2-aminoethyl)-2-[5-[2-(2-cyanohexylamino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide (CID 91302399) is N-(2-aminoethyl)-2-[5-[2-(2-cyanohexylamino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide.

What is the SMILES notation for N-(2-aminoethyl)-2-[5-[2-(2-cyanohexylamino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide?

The canonical SMILES for N-(2-aminoethyl)-2-[5-[2-(2-cyanohexylamino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide is CCCCC(C#N)CNc1nccc(-c2[nH]c(C3OCC(C)(C(=O)NCCN)CO3)nc2-c2ccc(F)cc2)n1.

What is the InChIKey of N-(2-aminoethyl)-2-[5-[2-(2-cyanohexylamino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide?

The InChIKey is RRHNZZSZYOWAGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35FN8O3/c1-3-4-5-18(14-31)15-34-27-33-12-10-21(35-27)23-22(19-6-8-20(29)9-7-19)36-24(37-23)25-39-16-28(2,17-40-25)26(38)32-13-11-30/h6-10,12,18,25H,3-5,11,13,15-17,30H2,1-2H3,(H,32,38)(H,36,37)(H,33,34,35).

What are the key properties of N-(2-aminoethyl)-2-[5-[2-(2-cyanohexylamino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide?

N-(2-aminoethyl)-2-[5-[2-(2-cyanohexylamino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide has a molecular weight of 550.64 g/mol, XLogP of 3.54, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-aminoethyl)-2-[5-[2-(2-cyanohexylamino)pyrimidin-4-yl]-4-(4-fluorophenyl)-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide is sourced from PubChem (CID 91302399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).