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

C29H28FN7O4 — CID 54262788

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

N-(cyanomethyl)-2-[4-(4-fluorophenyl)-5-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide (PubChem CID 54262788) has the molecular formula C29H28FN7O4 and a molecular weight of 557.59 g/mol. Its IUPAC name is N-(cyanomethyl)-2-[4-(4-fluorophenyl)-5-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide.

Molecular Properties

• Compound Name: N-(cyanomethyl)-2-[4-(4-fluorophenyl)-5-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide
• PubChem CID: 54262788
• Molecular Formula: C29H28FN7O4
• Molecular Weight: 557.59 g/mol
• Exact Mass: 557.22
• IUPAC Name: N-(cyanomethyl)-2-[4-(4-fluorophenyl)-5-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide
• SMILES: COc1ccc(CNc2nccc(-c3[nH]c(C4OCC(C)(C(=O)NCC#N)CO4)nc3-c3ccc(F)cc3)n2)cc1
• InChI: InChI=1S/C29H28FN7O4/c1-29(27(38)32-14-12-31)16-40-26(41-17-29)25-36-23(19-5-7-20(30)8-6-19)24(37-25)22-11-13-33-28(35-22)34-15-18-3-9-21(39-2)10-4-18/h3-11,13,26H,14-17H2,1-2H3,(H,32,38)(H,36,37)(H,33,34,35)
• InChIKey: RERHEIVKAUDHBD-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 147.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.59
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanamide', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-(cyanomethyl)-2-[4-(4-fluorophenyl)-5-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide (CID 54262788) is N-(cyanomethyl)-2-[4-(4-fluorophenyl)-5-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide.

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

The canonical SMILES for N-(cyanomethyl)-2-[4-(4-fluorophenyl)-5-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide is COc1ccc(CNc2nccc(-c3[nH]c(C4OCC(C)(C(=O)NCC#N)CO4)nc3-c3ccc(F)cc3)n2)cc1.

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

The InChIKey is RERHEIVKAUDHBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN7O4/c1-29(27(38)32-14-12-31)16-40-26(41-17-29)25-36-23(19-5-7-20(30)8-6-19)24(37-25)22-11-13-33-28(35-22)34-15-18-3-9-21(39-2)10-4-18/h3-11,13,26H,14-17H2,1-2H3,(H,32,38)(H,36,37)(H,33,34,35).

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

N-(cyanomethyl)-2-[4-(4-fluorophenyl)-5-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide has a molecular weight of 557.59 g/mol, XLogP of 3.98, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-(cyanomethyl)-2-[4-(4-fluorophenyl)-5-[2-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]-1H-imidazol-2-yl]-5-methyl-1,3-dioxane-5-carboxamide is sourced from PubChem (CID 54262788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).