3-[[4-[4-[[3-tert-butyl-1-[3-(dimethylphosphorylmethyl)phenyl]pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)-5-(trifluoromethyl)benzamide

C₄₅H₄₉F₃N₉O₅P — CID 118253220

About 3-[[4-[4-[[3-tert-butyl-1-[3-(dimethylphosphorylmethyl)phenyl]pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)-5-(trifluoromethyl)benzamide

3-[[4-[4-[[3-tert-butyl-1-[3-(dimethylphosphorylmethyl)phenyl]pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)-5-(trifluoromethyl)benzamide (PubChem CID 118253220) has the molecular formula C₄₅H₄₉F₃N₉O₅P and a molecular weight of 883.91 g/mol. Its IUPAC name is 3-[[4-[4-[[3-tert-butyl-1-[3-(dimethylphosphorylmethyl)phenyl]pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)-5-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: 3-[[4-[4-[[3-tert-butyl-1-[3-(dimethylphosphorylmethyl)phenyl]pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)-5-(trifluoromethyl)benzamide
• PubChem CID: 118253220
• Molecular Formula: C₄₅H₄₉F₃N₉O₅P
• Molecular Weight: 883.91 g/mol
• Exact Mass: 883.35
• IUPAC Name: 3-[[4-[4-[[3-tert-butyl-1-[3-(dimethylphosphorylmethyl)phenyl]pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)-5-(trifluoromethyl)benzamide
• SMILES: CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc(Nc4cc(C(=O)NCCN5CCOCC5)cc(C(F)(F)F)c4)n3)c3ccccc23)n(-c2cccc(CP(C)(C)=O)c2)n1
• InChI: InChI=1S/C45H49F3N9O5P/c1-44(2,3)38-27-39(57(55-38)33-10-8-9-29(23-33)28-63(4,5)60)53-43(59)52-36-13-14-37(35-12-7-6-11-34(35)36)62-40-15-16-50-42(54-40)51-32-25-30(24-31(26-32)45(46,47)48)41(58)49-17-18-56-19-21-61-22-20-56/h6-16,23-27H,17-22,28H2,1-5H3,(H,49,58)(H,50,51,54)(H2,52,53,59)
• InChIKey: AMKRSTDSNXNZMY-UHFFFAOYSA-N
• XLogP: 9.50
• TPSA: 164.63 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	883.91
LogP ≤ 5	9.50
H-Bond Donors ≤ 5	4
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 3-[[4-[4-[[3-tert-butyl-1-[3-(dimethylphosphorylmethyl)phenyl]pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)-5-(trifluoromethyl)benzamide?

The IUPAC name of 3-[[4-[4-[[3-tert-butyl-1-[3-(dimethylphosphorylmethyl)phenyl]pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)-5-(trifluoromethyl)benzamide (CID 118253220) is 3-[[4-[4-[[3-tert-butyl-1-[3-(dimethylphosphorylmethyl)phenyl]pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)-5-(trifluoromethyl)benzamide.

What is the SMILES notation for 3-[[4-[4-[[3-tert-butyl-1-[3-(dimethylphosphorylmethyl)phenyl]pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)-5-(trifluoromethyl)benzamide?

The canonical SMILES for 3-[[4-[4-[[3-tert-butyl-1-[3-(dimethylphosphorylmethyl)phenyl]pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)-5-(trifluoromethyl)benzamide is CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc(Nc4cc(C(=O)NCCN5CCOCC5)cc(C(F)(F)F)c4)n3)c3ccccc23)n(-c2cccc(CP(C)(C)=O)c2)n1.

What is the InChIKey of 3-[[4-[4-[[3-tert-butyl-1-[3-(dimethylphosphorylmethyl)phenyl]pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)-5-(trifluoromethyl)benzamide?

The InChIKey is AMKRSTDSNXNZMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H49F3N9O5P/c1-44(2,3)38-27-39(57(55-38)33-10-8-9-29(23-33)28-63(4,5)60)53-43(59)52-36-13-14-37(35-12-7-6-11-34(35)36)62-40-15-16-50-42(54-40)51-32-25-30(24-31(26-32)45(46,47)48)41(58)49-17-18-56-19-21-61-22-20-56/h6-16,23-27H,17-22,28H2,1-5H3,(H,49,58)(H,50,51,54)(H2,52,53,59).

What are the key properties of 3-[[4-[4-[[3-tert-butyl-1-[3-(dimethylphosphorylmethyl)phenyl]pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)-5-(trifluoromethyl)benzamide?

3-[[4-[4-[[3-tert-butyl-1-[3-(dimethylphosphorylmethyl)phenyl]pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)-5-(trifluoromethyl)benzamide has a molecular weight of 883.91 g/mol, XLogP of 9.50, 13 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-[4-[[3-tert-butyl-1-[3-(dimethylphosphorylmethyl)phenyl]pyrazol-5-yl]carbamoylamino]naphthalen-1-yl]oxypyrimidin-2-yl]amino]-N-(2-morpholin-4-ylethyl)-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 118253220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 118253220 — identifiers, structure, computed properties (public domain)

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