(1-carbamoylcyclohexyl) 2-[4-(4-fluorophenyl)-5-[2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxylate

C32H34FN7O5 — CID 57236307

About (1-carbamoylcyclohexyl) 2-[4-(4-fluorophenyl)-5-[2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxylate

(1-carbamoylcyclohexyl) 2-[4-(4-fluorophenyl)-5-[2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxylate (PubChem CID 57236307) has the molecular formula C32H34FN7O5 and a molecular weight of 615.67 g/mol. Its IUPAC name is (1-carbamoylcyclohexyl) 2-[4-(4-fluorophenyl)-5-[2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxylate.

Molecular Properties

• Compound Name: (1-carbamoylcyclohexyl) 2-[4-(4-fluorophenyl)-5-[2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxylate
• PubChem CID: 57236307
• Molecular Formula: C32H34FN7O5
• Molecular Weight: 615.67 g/mol
• Exact Mass: 615.26
• IUPAC Name: (1-carbamoylcyclohexyl) 2-[4-(4-fluorophenyl)-5-[2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxylate
• SMILES: CC1(C(=O)OC2(C(N)=O)CCCCC2)COC(c2nc(-c3ccc(F)cc3)c(-c3ccnc(NCc4cccnc4)n3)[nH]2)OC1
• InChI: InChI=1S/C32H34FN7O5/c1-31(29(42)45-32(28(34)41)12-3-2-4-13-32)18-43-27(44-19-31)26-39-24(21-7-9-22(33)10-8-21)25(40-26)23-11-15-36-30(38-23)37-17-20-6-5-14-35-16-20/h5-11,14-16,27H,2-4,12-13,17-19H2,1H3,(H2,34,41)(H,39,40)(H,36,37,38)
• InChIKey: YGODJXGYWIRMTO-UHFFFAOYSA-N
• XLogP: 4.46
• TPSA: 167.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	615.67
LogP ≤ 5	4.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (1-carbamoylcyclohexyl) 2-[4-(4-fluorophenyl)-5-[2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxylate?

The IUPAC name of (1-carbamoylcyclohexyl) 2-[4-(4-fluorophenyl)-5-[2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxylate (CID 57236307) is (1-carbamoylcyclohexyl) 2-[4-(4-fluorophenyl)-5-[2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxylate.

What is the SMILES notation for (1-carbamoylcyclohexyl) 2-[4-(4-fluorophenyl)-5-[2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxylate?

The canonical SMILES for (1-carbamoylcyclohexyl) 2-[4-(4-fluorophenyl)-5-[2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxylate is CC1(C(=O)OC2(C(N)=O)CCCCC2)COC(c2nc(-c3ccc(F)cc3)c(-c3ccnc(NCc4cccnc4)n3)[nH]2)OC1.

What is the InChIKey of (1-carbamoylcyclohexyl) 2-[4-(4-fluorophenyl)-5-[2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxylate?

The InChIKey is YGODJXGYWIRMTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34FN7O5/c1-31(29(42)45-32(28(34)41)12-3-2-4-13-32)18-43-27(44-19-31)26-39-24(21-7-9-22(33)10-8-21)25(40-26)23-11-15-36-30(38-23)37-17-20-6-5-14-35-16-20/h5-11,14-16,27H,2-4,12-13,17-19H2,1H3,(H2,34,41)(H,39,40)(H,36,37,38).

What are the key properties of (1-carbamoylcyclohexyl) 2-[4-(4-fluorophenyl)-5-[2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxylate?

(1-carbamoylcyclohexyl) 2-[4-(4-fluorophenyl)-5-[2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxylate has a molecular weight of 615.67 g/mol, XLogP of 4.46, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (1-carbamoylcyclohexyl) 2-[4-(4-fluorophenyl)-5-[2-(pyridin-3-ylmethylamino)pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxylate is sourced from PubChem (CID 57236307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).