2-[[4-(4-fluorophenyl)-5-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-1H-imidazol-2-yl]methyl]-N-(oxolan-2-ylmethyl)-1,3-dioxane-5-carboxamide

C32H35FN6O5 — CID 54219466

About 2-[[4-(4-fluorophenyl)-5-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-1H-imidazol-2-yl]methyl]-N-(oxolan-2-ylmethyl)-1,3-dioxane-5-carboxamide

2-[[4-(4-fluorophenyl)-5-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-1H-imidazol-2-yl]methyl]-N-(oxolan-2-ylmethyl)-1,3-dioxane-5-carboxamide (PubChem CID 54219466) has the molecular formula C32H35FN6O5 and a molecular weight of 602.67 g/mol. Its IUPAC name is 2-[[4-(4-fluorophenyl)-5-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-1H-imidazol-2-yl]methyl]-N-(oxolan-2-ylmethyl)-1,3-dioxane-5-carboxamide.

Molecular Properties

• Compound Name: 2-[[4-(4-fluorophenyl)-5-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-1H-imidazol-2-yl]methyl]-N-(oxolan-2-ylmethyl)-1,3-dioxane-5-carboxamide
• PubChem CID: 54219466
• Molecular Formula: C32H35FN6O5
• Molecular Weight: 602.67 g/mol
• Exact Mass: 602.27
• IUPAC Name: 2-[[4-(4-fluorophenyl)-5-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-1H-imidazol-2-yl]methyl]-N-(oxolan-2-ylmethyl)-1,3-dioxane-5-carboxamide
• SMILES: COc1ccc(CNc2nccc(-c3[nH]c(CC4OCC(C(=O)NCC5CCCO5)CO4)nc3-c3ccc(F)cc3)n2)cc1
• InChI: InChI=1S/C32H35FN6O5/c1-41-24-10-4-20(5-11-24)16-36-32-34-13-12-26(37-32)30-29(21-6-8-23(33)9-7-21)38-27(39-30)15-28-43-18-22(19-44-28)31(40)35-17-25-3-2-14-42-25/h4-13,22,25,28H,2-3,14-19H2,1H3,(H,35,40)(H,38,39)(H,34,36,37)
• InChIKey: QBNQQSSXAJBPMJ-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 132.51 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.67
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-[[4-(4-fluorophenyl)-5-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-1H-imidazol-2-yl]methyl]-N-(oxolan-2-ylmethyl)-1,3-dioxane-5-carboxamide (CID 54219466) is 2-[[4-(4-fluorophenyl)-5-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-1H-imidazol-2-yl]methyl]-N-(oxolan-2-ylmethyl)-1,3-dioxane-5-carboxamide.

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

The canonical SMILES for 2-[[4-(4-fluorophenyl)-5-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-1H-imidazol-2-yl]methyl]-N-(oxolan-2-ylmethyl)-1,3-dioxane-5-carboxamide is COc1ccc(CNc2nccc(-c3[nH]c(CC4OCC(C(=O)NCC5CCCO5)CO4)nc3-c3ccc(F)cc3)n2)cc1.

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

The InChIKey is QBNQQSSXAJBPMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35FN6O5/c1-41-24-10-4-20(5-11-24)16-36-32-34-13-12-26(37-32)30-29(21-6-8-23(33)9-7-21)38-27(39-30)15-28-43-18-22(19-44-28)31(40)35-17-25-3-2-14-42-25/h4-13,22,25,28H,2-3,14-19H2,1H3,(H,35,40)(H,38,39)(H,34,36,37).

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

2-[[4-(4-fluorophenyl)-5-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-1H-imidazol-2-yl]methyl]-N-(oxolan-2-ylmethyl)-1,3-dioxane-5-carboxamide has a molecular weight of 602.67 g/mol, XLogP of 4.12, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-(4-fluorophenyl)-5-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-1H-imidazol-2-yl]methyl]-N-(oxolan-2-ylmethyl)-1,3-dioxane-5-carboxamide is sourced from PubChem (CID 54219466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).