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

C43H52N6O9 — CID 86275464

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

5-tert-butyl-2-methoxy-3-[[4-[2-[3-methoxy-5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]anilino]pyrimidin-4-yl]oxynaphthalen-1-yl]carbamoylamino]-N,N-dimethylbenzamide (PubChem CID 86275464) has the molecular formula C43H52N6O9 and a molecular weight of 796.92 g/mol. Its IUPAC name is 5-tert-butyl-2-methoxy-3-[[4-[2-[3-methoxy-5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]anilino]pyrimidin-4-yl]oxynaphthalen-1-yl]carbamoylamino]-N,N-dimethylbenzamide.

Molecular Properties

• Compound Name: 5-tert-butyl-2-methoxy-3-[[4-[2-[3-methoxy-5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]anilino]pyrimidin-4-yl]oxynaphthalen-1-yl]carbamoylamino]-N,N-dimethylbenzamide
• PubChem CID: 86275464
• Molecular Formula: C43H52N6O9
• Molecular Weight: 796.92 g/mol
• Exact Mass: 796.38
• IUPAC Name: 5-tert-butyl-2-methoxy-3-[[4-[2-[3-methoxy-5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]anilino]pyrimidin-4-yl]oxynaphthalen-1-yl]carbamoylamino]-N,N-dimethylbenzamide
• SMILES: COCCOCCOCCOc1cc(Nc2nccc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)cc(C(=O)N(C)C)c4OC)c4ccccc34)n2)cc(OC)c1
• InChI: InChI=1S/C43H52N6O9/c1-43(2,3)28-23-34(40(50)49(4)5)39(54-8)36(24-28)47-42(51)46-35-13-14-37(33-12-10-9-11-32(33)35)58-38-15-16-44-41(48-38)45-29-25-30(53-7)27-31(26-29)57-22-21-56-20-19-55-18-17-52-6/h9-16,23-27H,17-22H2,1-8H3,(H,44,45,48)(H2,46,47,51)
• InChIKey: XCXNPPIZTRZDSE-UHFFFAOYSA-N
• XLogP: 7.88
• TPSA: 163.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	796.92
LogP ≤ 5	7.88
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 5-tert-butyl-2-methoxy-3-[[4-[2-[3-methoxy-5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]anilino]pyrimidin-4-yl]oxynaphthalen-1-yl]carbamoylamino]-N,N-dimethylbenzamide (CID 86275464) is 5-tert-butyl-2-methoxy-3-[[4-[2-[3-methoxy-5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]anilino]pyrimidin-4-yl]oxynaphthalen-1-yl]carbamoylamino]-N,N-dimethylbenzamide.

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

The canonical SMILES for 5-tert-butyl-2-methoxy-3-[[4-[2-[3-methoxy-5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]anilino]pyrimidin-4-yl]oxynaphthalen-1-yl]carbamoylamino]-N,N-dimethylbenzamide is COCCOCCOCCOc1cc(Nc2nccc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)cc(C(=O)N(C)C)c4OC)c4ccccc34)n2)cc(OC)c1.

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

The InChIKey is XCXNPPIZTRZDSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H52N6O9/c1-43(2,3)28-23-34(40(50)49(4)5)39(54-8)36(24-28)47-42(51)46-35-13-14-37(33-12-10-9-11-32(33)35)58-38-15-16-44-41(48-38)45-29-25-30(53-7)27-31(26-29)57-22-21-56-20-19-55-18-17-52-6/h9-16,23-27H,17-22H2,1-8H3,(H,44,45,48)(H2,46,47,51).

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

5-tert-butyl-2-methoxy-3-[[4-[2-[3-methoxy-5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]anilino]pyrimidin-4-yl]oxynaphthalen-1-yl]carbamoylamino]-N,N-dimethylbenzamide has a molecular weight of 796.92 g/mol, XLogP of 7.88, 19 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-tert-butyl-2-methoxy-3-[[4-[2-[3-methoxy-5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]anilino]pyrimidin-4-yl]oxynaphthalen-1-yl]carbamoylamino]-N,N-dimethylbenzamide is sourced from PubChem (CID 86275464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).