1-(5-tert-butyl-2-methyl-1,3-benzoxazol-7-yl)-3-[4-[2-[3-methoxy-5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]anilino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea

C41H46N6O8 — CID 86275699

About 1-(5-tert-butyl-2-methyl-1,3-benzoxazol-7-yl)-3-[4-[2-[3-methoxy-5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]anilino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea

1-(5-tert-butyl-2-methyl-1,3-benzoxazol-7-yl)-3-[4-[2-[3-methoxy-5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]anilino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea (PubChem CID 86275699) has the molecular formula C41H46N6O8 and a molecular weight of 750.85 g/mol. Its IUPAC name is 1-(5-tert-butyl-2-methyl-1,3-benzoxazol-7-yl)-3-[4-[2-[3-methoxy-5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]anilino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea.

Molecular Properties

• Compound Name: 1-(5-tert-butyl-2-methyl-1,3-benzoxazol-7-yl)-3-[4-[2-[3-methoxy-5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]anilino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea
• PubChem CID: 86275699
• Molecular Formula: C41H46N6O8
• Molecular Weight: 750.85 g/mol
• Exact Mass: 750.34
• IUPAC Name: 1-(5-tert-butyl-2-methyl-1,3-benzoxazol-7-yl)-3-[4-[2-[3-methoxy-5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]anilino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea
• SMILES: COCCOCCOCCOc1cc(Nc2nccc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)cc5nc(C)oc45)c4ccccc34)n2)cc(OC)c1
• InChI: InChI=1S/C41H46N6O8/c1-26-43-34-21-27(41(2,3)4)22-35(38(34)54-26)46-40(48)45-33-11-12-36(32-10-8-7-9-31(32)33)55-37-13-14-42-39(47-37)44-28-23-29(50-6)25-30(24-28)53-20-19-52-18-17-51-16-15-49-5/h7-14,21-25H,15-20H2,1-6H3,(H,42,44,47)(H2,45,46,48)
• InChIKey: XPCFSDBBJNDSGZ-UHFFFAOYSA-N
• XLogP: 8.62
• TPSA: 160.35 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	750.85
LogP ≤ 5	8.62
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 1-(5-tert-butyl-2-methyl-1,3-benzoxazol-7-yl)-3-[4-[2-[3-methoxy-5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]anilino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea?

The IUPAC name of 1-(5-tert-butyl-2-methyl-1,3-benzoxazol-7-yl)-3-[4-[2-[3-methoxy-5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]anilino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea (CID 86275699) is 1-(5-tert-butyl-2-methyl-1,3-benzoxazol-7-yl)-3-[4-[2-[3-methoxy-5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]anilino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea.

What is the SMILES notation for 1-(5-tert-butyl-2-methyl-1,3-benzoxazol-7-yl)-3-[4-[2-[3-methoxy-5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]anilino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea?

The canonical SMILES for 1-(5-tert-butyl-2-methyl-1,3-benzoxazol-7-yl)-3-[4-[2-[3-methoxy-5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]anilino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea is COCCOCCOCCOc1cc(Nc2nccc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)cc5nc(C)oc45)c4ccccc34)n2)cc(OC)c1.

What is the InChIKey of 1-(5-tert-butyl-2-methyl-1,3-benzoxazol-7-yl)-3-[4-[2-[3-methoxy-5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]anilino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea?

The InChIKey is XPCFSDBBJNDSGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H46N6O8/c1-26-43-34-21-27(41(2,3)4)22-35(38(34)54-26)46-40(48)45-33-11-12-36(32-10-8-7-9-31(32)33)55-37-13-14-42-39(47-37)44-28-23-29(50-6)25-30(24-28)53-20-19-52-18-17-51-16-15-49-5/h7-14,21-25H,15-20H2,1-6H3,(H,42,44,47)(H2,45,46,48).

What are the key properties of 1-(5-tert-butyl-2-methyl-1,3-benzoxazol-7-yl)-3-[4-[2-[3-methoxy-5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]anilino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea?

1-(5-tert-butyl-2-methyl-1,3-benzoxazol-7-yl)-3-[4-[2-[3-methoxy-5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]anilino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea has a molecular weight of 750.85 g/mol, XLogP of 8.62, 17 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-tert-butyl-2-methyl-1,3-benzoxazol-7-yl)-3-[4-[2-[3-methoxy-5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]anilino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea is sourced from PubChem (CID 86275699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).