3-(2,4-dimethylpentan-2-yl)-5-[[4-[2-[3-methoxy-5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]anilino]pyrimidin-4-yl]oxynaphthalen-1-yl]carbamoylamino]-N-methylbenzamide

C44H54N6O8 — CID 123777758

About 3-(2,4-dimethylpentan-2-yl)-5-[[4-[2-[3-methoxy-5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]anilino]pyrimidin-4-yl]oxynaphthalen-1-yl]carbamoylamino]-N-methylbenzamide

3-(2,4-dimethylpentan-2-yl)-5-[[4-[2-[3-methoxy-5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]anilino]pyrimidin-4-yl]oxynaphthalen-1-yl]carbamoylamino]-N-methylbenzamide (PubChem CID 123777758) has the molecular formula C44H54N6O8 and a molecular weight of 794.95 g/mol. Its IUPAC name is 3-(2,4-dimethylpentan-2-yl)-5-[[4-[2-[3-methoxy-5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]anilino]pyrimidin-4-yl]oxynaphthalen-1-yl]carbamoylamino]-N-methylbenzamide.

Molecular Properties

• Compound Name: 3-(2,4-dimethylpentan-2-yl)-5-[[4-[2-[3-methoxy-5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]anilino]pyrimidin-4-yl]oxynaphthalen-1-yl]carbamoylamino]-N-methylbenzamide
• PubChem CID: 123777758
• Molecular Formula: C44H54N6O8
• Molecular Weight: 794.95 g/mol
• Exact Mass: 794.40
• IUPAC Name: 3-(2,4-dimethylpentan-2-yl)-5-[[4-[2-[3-methoxy-5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]anilino]pyrimidin-4-yl]oxynaphthalen-1-yl]carbamoylamino]-N-methylbenzamide
• SMILES: CNC(=O)c1cc(NC(=O)Nc2ccc(Oc3ccnc(Nc4cc(OC)cc(OCCOCCOCCOC)c4)n3)c3ccccc23)cc(C(C)(C)CC(C)C)c1
• InChI: InChI=1S/C44H54N6O8/c1-29(2)28-44(3,4)31-22-30(41(51)45-5)23-32(24-31)48-43(52)49-38-12-13-39(37-11-9-8-10-36(37)38)58-40-14-15-46-42(50-40)47-33-25-34(54-7)27-35(26-33)57-21-20-56-19-18-55-17-16-53-6/h8-15,22-27,29H,16-21,28H2,1-7H3,(H,45,51)(H,46,47,50)(H2,48,49,52)
• InChIKey: MYDRIRLGHURPCA-UHFFFAOYSA-N
• XLogP: 8.56
• TPSA: 163.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 21
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	794.95
LogP ≤ 5	8.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethylpentan-2-yl)-5-[[4-[2-[3-methoxy-5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]anilino]pyrimidin-4-yl]oxynaphthalen-1-yl]carbamoylamino]-N-methylbenzamide?

The IUPAC name of 3-(2,4-dimethylpentan-2-yl)-5-[[4-[2-[3-methoxy-5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]anilino]pyrimidin-4-yl]oxynaphthalen-1-yl]carbamoylamino]-N-methylbenzamide (CID 123777758) is 3-(2,4-dimethylpentan-2-yl)-5-[[4-[2-[3-methoxy-5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]anilino]pyrimidin-4-yl]oxynaphthalen-1-yl]carbamoylamino]-N-methylbenzamide.

What is the SMILES notation for 3-(2,4-dimethylpentan-2-yl)-5-[[4-[2-[3-methoxy-5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]anilino]pyrimidin-4-yl]oxynaphthalen-1-yl]carbamoylamino]-N-methylbenzamide?

The canonical SMILES for 3-(2,4-dimethylpentan-2-yl)-5-[[4-[2-[3-methoxy-5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]anilino]pyrimidin-4-yl]oxynaphthalen-1-yl]carbamoylamino]-N-methylbenzamide is CNC(=O)c1cc(NC(=O)Nc2ccc(Oc3ccnc(Nc4cc(OC)cc(OCCOCCOCCOC)c4)n3)c3ccccc23)cc(C(C)(C)CC(C)C)c1.

What is the InChIKey of 3-(2,4-dimethylpentan-2-yl)-5-[[4-[2-[3-methoxy-5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]anilino]pyrimidin-4-yl]oxynaphthalen-1-yl]carbamoylamino]-N-methylbenzamide?

The InChIKey is MYDRIRLGHURPCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H54N6O8/c1-29(2)28-44(3,4)31-22-30(41(51)45-5)23-32(24-31)48-43(52)49-38-12-13-39(37-11-9-8-10-36(37)38)58-40-14-15-46-42(50-40)47-33-25-34(54-7)27-35(26-33)57-21-20-56-19-18-55-17-16-53-6/h8-15,22-27,29H,16-21,28H2,1-7H3,(H,45,51)(H,46,47,50)(H2,48,49,52).

What are the key properties of 3-(2,4-dimethylpentan-2-yl)-5-[[4-[2-[3-methoxy-5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]anilino]pyrimidin-4-yl]oxynaphthalen-1-yl]carbamoylamino]-N-methylbenzamide?

3-(2,4-dimethylpentan-2-yl)-5-[[4-[2-[3-methoxy-5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]anilino]pyrimidin-4-yl]oxynaphthalen-1-yl]carbamoylamino]-N-methylbenzamide has a molecular weight of 794.95 g/mol, XLogP of 8.56, 21 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,4-dimethylpentan-2-yl)-5-[[4-[2-[3-methoxy-5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]anilino]pyrimidin-4-yl]oxynaphthalen-1-yl]carbamoylamino]-N-methylbenzamide is sourced from PubChem (CID 123777758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).