1-[1-[3-(dimethylphosphorylmethyl)phenyl]-3-propan-2-ylpyrazol-5-yl]-3-[4-[2-[[3-(2-morpholin-4-ylethoxy)-5-(trifluoromethoxy)phenyl]methyl]pyrimidin-4-yl]oxynaphthalen-1-yl]urea

C44H47F3N7O6P — CID 149188862

About 1-[1-[3-(dimethylphosphorylmethyl)phenyl]-3-propan-2-ylpyrazol-5-yl]-3-[4-[2-[[3-(2-morpholin-4-ylethoxy)-5-(trifluoromethoxy)phenyl]methyl]pyrimidin-4-yl]oxynaphthalen-1-yl]urea

1-[1-[3-(dimethylphosphorylmethyl)phenyl]-3-propan-2-ylpyrazol-5-yl]-3-[4-[2-[[3-(2-morpholin-4-ylethoxy)-5-(trifluoromethoxy)phenyl]methyl]pyrimidin-4-yl]oxynaphthalen-1-yl]urea (PubChem CID 149188862) has the molecular formula C44H47F3N7O6P and a molecular weight of 857.87 g/mol. Its IUPAC name is 1-[1-[3-(dimethylphosphorylmethyl)phenyl]-3-propan-2-ylpyrazol-5-yl]-3-[4-[2-[[3-(2-morpholin-4-ylethoxy)-5-(trifluoromethoxy)phenyl]methyl]pyrimidin-4-yl]oxynaphthalen-1-yl]urea.

Molecular Properties

• Compound Name: 1-[1-[3-(dimethylphosphorylmethyl)phenyl]-3-propan-2-ylpyrazol-5-yl]-3-[4-[2-[[3-(2-morpholin-4-ylethoxy)-5-(trifluoromethoxy)phenyl]methyl]pyrimidin-4-yl]oxynaphthalen-1-yl]urea
• PubChem CID: 149188862
• Molecular Formula: C44H47F3N7O6P
• Molecular Weight: 857.87 g/mol
• Exact Mass: 857.33
• IUPAC Name: 1-[1-[3-(dimethylphosphorylmethyl)phenyl]-3-propan-2-ylpyrazol-5-yl]-3-[4-[2-[[3-(2-morpholin-4-ylethoxy)-5-(trifluoromethoxy)phenyl]methyl]pyrimidin-4-yl]oxynaphthalen-1-yl]urea
• SMILES: CC(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc(Cc4cc(OCCN5CCOCC5)cc(OC(F)(F)F)c4)n3)c3ccccc23)n(-c2cccc(CP(C)(C)=O)c2)n1
• InChI: InChI=1S/C44H47F3N7O6P/c1-29(2)38-27-41(54(52-38)32-9-7-8-30(22-32)28-61(3,4)56)51-43(55)49-37-12-13-39(36-11-6-5-10-35(36)37)59-42-14-15-48-40(50-42)25-31-23-33(26-34(24-31)60-44(45,46)47)58-21-18-53-16-19-57-20-17-53/h5-15,22-24,26-27,29H,16-21,25,28H2,1-4H3,(H2,49,51,55)
• InChIKey: XCKPVJLKCXMKBU-UHFFFAOYSA-N
• XLogP: 9.70
• TPSA: 141.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 15
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	857.87
LogP ≤ 5	9.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-(dimethylphosphorylmethyl)phenyl]-3-propan-2-ylpyrazol-5-yl]-3-[4-[2-[[3-(2-morpholin-4-ylethoxy)-5-(trifluoromethoxy)phenyl]methyl]pyrimidin-4-yl]oxynaphthalen-1-yl]urea?

The IUPAC name of 1-[1-[3-(dimethylphosphorylmethyl)phenyl]-3-propan-2-ylpyrazol-5-yl]-3-[4-[2-[[3-(2-morpholin-4-ylethoxy)-5-(trifluoromethoxy)phenyl]methyl]pyrimidin-4-yl]oxynaphthalen-1-yl]urea (CID 149188862) is 1-[1-[3-(dimethylphosphorylmethyl)phenyl]-3-propan-2-ylpyrazol-5-yl]-3-[4-[2-[[3-(2-morpholin-4-ylethoxy)-5-(trifluoromethoxy)phenyl]methyl]pyrimidin-4-yl]oxynaphthalen-1-yl]urea.

What is the SMILES notation for 1-[1-[3-(dimethylphosphorylmethyl)phenyl]-3-propan-2-ylpyrazol-5-yl]-3-[4-[2-[[3-(2-morpholin-4-ylethoxy)-5-(trifluoromethoxy)phenyl]methyl]pyrimidin-4-yl]oxynaphthalen-1-yl]urea?

The canonical SMILES for 1-[1-[3-(dimethylphosphorylmethyl)phenyl]-3-propan-2-ylpyrazol-5-yl]-3-[4-[2-[[3-(2-morpholin-4-ylethoxy)-5-(trifluoromethoxy)phenyl]methyl]pyrimidin-4-yl]oxynaphthalen-1-yl]urea is CC(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc(Cc4cc(OCCN5CCOCC5)cc(OC(F)(F)F)c4)n3)c3ccccc23)n(-c2cccc(CP(C)(C)=O)c2)n1.

What is the InChIKey of 1-[1-[3-(dimethylphosphorylmethyl)phenyl]-3-propan-2-ylpyrazol-5-yl]-3-[4-[2-[[3-(2-morpholin-4-ylethoxy)-5-(trifluoromethoxy)phenyl]methyl]pyrimidin-4-yl]oxynaphthalen-1-yl]urea?

The InChIKey is XCKPVJLKCXMKBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H47F3N7O6P/c1-29(2)38-27-41(54(52-38)32-9-7-8-30(22-32)28-61(3,4)56)51-43(55)49-37-12-13-39(36-11-6-5-10-35(36)37)59-42-14-15-48-40(50-42)25-31-23-33(26-34(24-31)60-44(45,46)47)58-21-18-53-16-19-57-20-17-53/h5-15,22-24,26-27,29H,16-21,25,28H2,1-4H3,(H2,49,51,55).

What are the key properties of 1-[1-[3-(dimethylphosphorylmethyl)phenyl]-3-propan-2-ylpyrazol-5-yl]-3-[4-[2-[[3-(2-morpholin-4-ylethoxy)-5-(trifluoromethoxy)phenyl]methyl]pyrimidin-4-yl]oxynaphthalen-1-yl]urea?

1-[1-[3-(dimethylphosphorylmethyl)phenyl]-3-propan-2-ylpyrazol-5-yl]-3-[4-[2-[[3-(2-morpholin-4-ylethoxy)-5-(trifluoromethoxy)phenyl]methyl]pyrimidin-4-yl]oxynaphthalen-1-yl]urea has a molecular weight of 857.87 g/mol, XLogP of 9.70, 15 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[3-(dimethylphosphorylmethyl)phenyl]-3-propan-2-ylpyrazol-5-yl]-3-[4-[2-[[3-(2-morpholin-4-ylethoxy)-5-(trifluoromethoxy)phenyl]methyl]pyrimidin-4-yl]oxynaphthalen-1-yl]urea is sourced from PubChem (CID 149188862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).