1-[5-tert-butyl-3-(dimethylphosphorylmethoxy)-2-methoxyphenyl]-3-[4-[2-(3,5-dimethoxyanilino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea

C37H42N5O7P — CID 118168099

About 1-[5-tert-butyl-3-(dimethylphosphorylmethoxy)-2-methoxyphenyl]-3-[4-[2-(3,5-dimethoxyanilino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea

1-[5-tert-butyl-3-(dimethylphosphorylmethoxy)-2-methoxyphenyl]-3-[4-[2-(3,5-dimethoxyanilino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea (PubChem CID 118168099) has the molecular formula C37H42N5O7P and a molecular weight of 699.75 g/mol. Its IUPAC name is 1-[5-tert-butyl-3-(dimethylphosphorylmethoxy)-2-methoxyphenyl]-3-[4-[2-(3,5-dimethoxyanilino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea.

Molecular Properties

• Compound Name: 1-[5-tert-butyl-3-(dimethylphosphorylmethoxy)-2-methoxyphenyl]-3-[4-[2-(3,5-dimethoxyanilino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea
• PubChem CID: 118168099
• Molecular Formula: C37H42N5O7P
• Molecular Weight: 699.75 g/mol
• Exact Mass: 699.28
• IUPAC Name: 1-[5-tert-butyl-3-(dimethylphosphorylmethoxy)-2-methoxyphenyl]-3-[4-[2-(3,5-dimethoxyanilino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea
• SMILES: COc1cc(Nc2nccc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)cc(OCP(C)(C)=O)c4OC)c4ccccc34)n2)cc(OC)c1
• InChI: InChI=1S/C37H42N5O7P/c1-37(2,3)23-17-30(34(47-6)32(18-23)48-22-50(7,8)44)41-36(43)40-29-13-14-31(28-12-10-9-11-27(28)29)49-33-15-16-38-35(42-33)39-24-19-25(45-4)21-26(20-24)46-5/h9-21H,22H2,1-8H3,(H,38,39,42)(H2,40,41,43)
• InChIKey: ZBEDFVWDQXBYHG-UHFFFAOYSA-N
• XLogP: 9.09
• TPSA: 142.16 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.75
LogP ≤ 5	9.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[5-tert-butyl-3-(dimethylphosphorylmethoxy)-2-methoxyphenyl]-3-[4-[2-(3,5-dimethoxyanilino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea?

The IUPAC name of 1-[5-tert-butyl-3-(dimethylphosphorylmethoxy)-2-methoxyphenyl]-3-[4-[2-(3,5-dimethoxyanilino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea (CID 118168099) is 1-[5-tert-butyl-3-(dimethylphosphorylmethoxy)-2-methoxyphenyl]-3-[4-[2-(3,5-dimethoxyanilino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea.

What is the SMILES notation for 1-[5-tert-butyl-3-(dimethylphosphorylmethoxy)-2-methoxyphenyl]-3-[4-[2-(3,5-dimethoxyanilino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea?

The canonical SMILES for 1-[5-tert-butyl-3-(dimethylphosphorylmethoxy)-2-methoxyphenyl]-3-[4-[2-(3,5-dimethoxyanilino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea is COc1cc(Nc2nccc(Oc3ccc(NC(=O)Nc4cc(C(C)(C)C)cc(OCP(C)(C)=O)c4OC)c4ccccc34)n2)cc(OC)c1.

What is the InChIKey of 1-[5-tert-butyl-3-(dimethylphosphorylmethoxy)-2-methoxyphenyl]-3-[4-[2-(3,5-dimethoxyanilino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea?

The InChIKey is ZBEDFVWDQXBYHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42N5O7P/c1-37(2,3)23-17-30(34(47-6)32(18-23)48-22-50(7,8)44)41-36(43)40-29-13-14-31(28-12-10-9-11-27(28)29)49-33-15-16-38-35(42-33)39-24-19-25(45-4)21-26(20-24)46-5/h9-21H,22H2,1-8H3,(H,38,39,42)(H2,40,41,43).

What are the key properties of 1-[5-tert-butyl-3-(dimethylphosphorylmethoxy)-2-methoxyphenyl]-3-[4-[2-(3,5-dimethoxyanilino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea?

1-[5-tert-butyl-3-(dimethylphosphorylmethoxy)-2-methoxyphenyl]-3-[4-[2-(3,5-dimethoxyanilino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea has a molecular weight of 699.75 g/mol, XLogP of 9.09, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-tert-butyl-3-(dimethylphosphorylmethoxy)-2-methoxyphenyl]-3-[4-[2-(3,5-dimethoxyanilino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea is sourced from PubChem (CID 118168099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).