1-[5-tert-butyl-3-(methylsulfanylamino)-2-phenylphenyl]-3-[4-[2-[3-methoxy-5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]anilino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea

C46H52N6O7S — CID 155396426

About 1-[5-tert-butyl-3-(methylsulfanylamino)-2-phenylphenyl]-3-[4-[2-[3-methoxy-5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]anilino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea

1-[5-tert-butyl-3-(methylsulfanylamino)-2-phenylphenyl]-3-[4-[2-[3-methoxy-5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]anilino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea (PubChem CID 155396426) has the molecular formula C46H52N6O7S and a molecular weight of 833.02 g/mol. Its IUPAC name is 1-[5-tert-butyl-3-(methylsulfanylamino)-2-phenylphenyl]-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-3-(methylsulfanylamino)-2-phenylphenyl]-3-[4-[2-[3-methoxy-5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]anilino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea
• PubChem CID: 155396426
• Molecular Formula: C46H52N6O7S
• Molecular Weight: 833.02 g/mol
• Exact Mass: 832.36
• IUPAC Name: 1-[5-tert-butyl-3-(methylsulfanylamino)-2-phenylphenyl]-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)cc(NSC)c4-c4ccccc4)c4ccccc34)n2)cc(OC)c1
• InChI: InChI=1S/C46H52N6O7S/c1-46(2,3)32-26-39(43(40(27-32)52-60-6)31-12-8-7-9-13-31)50-45(53)49-38-16-17-41(37-15-11-10-14-36(37)38)59-42-18-19-47-44(51-42)48-33-28-34(55-5)30-35(29-33)58-25-24-57-23-22-56-21-20-54-4/h7-19,26-30,52H,20-25H2,1-6H3,(H,47,48,51)(H2,49,50,53)
• InChIKey: LKEKLFJKTSEPSZ-UHFFFAOYSA-N
• XLogP: 10.53
• TPSA: 146.35 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	833.02
LogP ≤ 5	10.53
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[5-tert-butyl-3-(methylsulfanylamino)-2-phenylphenyl]-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-3-(methylsulfanylamino)-2-phenylphenyl]-3-[4-[2-[3-methoxy-5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]anilino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea (CID 155396426) is 1-[5-tert-butyl-3-(methylsulfanylamino)-2-phenylphenyl]-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-3-(methylsulfanylamino)-2-phenylphenyl]-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-3-(methylsulfanylamino)-2-phenylphenyl]-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)cc(NSC)c4-c4ccccc4)c4ccccc34)n2)cc(OC)c1.

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

The InChIKey is LKEKLFJKTSEPSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H52N6O7S/c1-46(2,3)32-26-39(43(40(27-32)52-60-6)31-12-8-7-9-13-31)50-45(53)49-38-16-17-41(37-15-11-10-14-36(37)38)59-42-18-19-47-44(51-42)48-33-28-34(55-5)30-35(29-33)58-25-24-57-23-22-56-21-20-54-4/h7-19,26-30,52H,20-25H2,1-6H3,(H,47,48,51)(H2,49,50,53).

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

1-[5-tert-butyl-3-(methylsulfanylamino)-2-phenylphenyl]-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 833.02 g/mol, XLogP of 10.53, 20 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-tert-butyl-3-(methylsulfanylamino)-2-phenylphenyl]-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 155396426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).