1-(3-dimethylphosphorylphenyl)-3-[3-fluoro-4-[2-[5-[[2-(2-methoxyethoxy)ethylamino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea

C33H35FN5O5PS — CID 58236611

About 1-(3-dimethylphosphorylphenyl)-3-[3-fluoro-4-[2-[5-[[2-(2-methoxyethoxy)ethylamino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea

1-(3-dimethylphosphorylphenyl)-3-[3-fluoro-4-[2-[5-[[2-(2-methoxyethoxy)ethylamino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea (PubChem CID 58236611) has the molecular formula C33H35FN5O5PS and a molecular weight of 663.71 g/mol. Its IUPAC name is 1-(3-dimethylphosphorylphenyl)-3-[3-fluoro-4-[2-[5-[[2-(2-methoxyethoxy)ethylamino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea.

Molecular Properties

• Compound Name: 1-(3-dimethylphosphorylphenyl)-3-[3-fluoro-4-[2-[5-[[2-(2-methoxyethoxy)ethylamino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea
• PubChem CID: 58236611
• Molecular Formula: C33H35FN5O5PS
• Molecular Weight: 663.71 g/mol
• Exact Mass: 663.21
• IUPAC Name: 1-(3-dimethylphosphorylphenyl)-3-[3-fluoro-4-[2-[5-[[2-(2-methoxyethoxy)ethylamino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea
• SMILES: COCCOCCNCc1ccc(-c2cc3nccc(Oc4ccc(NC(=O)Nc5cccc(P(C)(C)=O)c5)cc4F)c3s2)nc1
• InChI: InChI=1S/C33H35FN5O5PS/c1-42-15-16-43-14-13-35-20-22-7-9-27(37-21-22)31-19-28-32(46-31)30(11-12-36-28)44-29-10-8-24(18-26(29)34)39-33(40)38-23-5-4-6-25(17-23)45(2,3)41/h4-12,17-19,21,35H,13-16,20H2,1-3H3,(H2,38,39,40)
• InChIKey: FCZASDYROXGJDK-UHFFFAOYSA-N
• XLogP: 6.93
• TPSA: 123.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.71
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(3-dimethylphosphorylphenyl)-3-[3-fluoro-4-[2-[5-[[2-(2-methoxyethoxy)ethylamino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea?

The IUPAC name of 1-(3-dimethylphosphorylphenyl)-3-[3-fluoro-4-[2-[5-[[2-(2-methoxyethoxy)ethylamino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea (CID 58236611) is 1-(3-dimethylphosphorylphenyl)-3-[3-fluoro-4-[2-[5-[[2-(2-methoxyethoxy)ethylamino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea.

What is the SMILES notation for 1-(3-dimethylphosphorylphenyl)-3-[3-fluoro-4-[2-[5-[[2-(2-methoxyethoxy)ethylamino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea?

The canonical SMILES for 1-(3-dimethylphosphorylphenyl)-3-[3-fluoro-4-[2-[5-[[2-(2-methoxyethoxy)ethylamino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea is COCCOCCNCc1ccc(-c2cc3nccc(Oc4ccc(NC(=O)Nc5cccc(P(C)(C)=O)c5)cc4F)c3s2)nc1.

What is the InChIKey of 1-(3-dimethylphosphorylphenyl)-3-[3-fluoro-4-[2-[5-[[2-(2-methoxyethoxy)ethylamino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea?

The InChIKey is FCZASDYROXGJDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35FN5O5PS/c1-42-15-16-43-14-13-35-20-22-7-9-27(37-21-22)31-19-28-32(46-31)30(11-12-36-28)44-29-10-8-24(18-26(29)34)39-33(40)38-23-5-4-6-25(17-23)45(2,3)41/h4-12,17-19,21,35H,13-16,20H2,1-3H3,(H2,38,39,40).

What are the key properties of 1-(3-dimethylphosphorylphenyl)-3-[3-fluoro-4-[2-[5-[[2-(2-methoxyethoxy)ethylamino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea?

1-(3-dimethylphosphorylphenyl)-3-[3-fluoro-4-[2-[5-[[2-(2-methoxyethoxy)ethylamino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea has a molecular weight of 663.71 g/mol, XLogP of 6.93, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-dimethylphosphorylphenyl)-3-[3-fluoro-4-[2-[5-[[2-(2-methoxyethoxy)ethylamino]methyl]-2-pyridinyl]thieno[3,2-b]pyridin-7-yl]oxyphenyl]urea is sourced from PubChem (CID 58236611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).