1-[3-tert-butyl-1-(3-dimethylphosphorylphenyl)pyrazol-5-yl]-3-[4-[2-[3-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea

C42H47N8O5P — CID 73330505

About 1-[3-tert-butyl-1-(3-dimethylphosphorylphenyl)pyrazol-5-yl]-3-[4-[2-[3-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea

1-[3-tert-butyl-1-(3-dimethylphosphorylphenyl)pyrazol-5-yl]-3-[4-[2-[3-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea (PubChem CID 73330505) has the molecular formula C42H47N8O5P and a molecular weight of 774.86 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(3-dimethylphosphorylphenyl)pyrazol-5-yl]-3-[4-[2-[3-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea.

Molecular Properties

• Compound Name: 1-[3-tert-butyl-1-(3-dimethylphosphorylphenyl)pyrazol-5-yl]-3-[4-[2-[3-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea
• PubChem CID: 73330505
• Molecular Formula: C42H47N8O5P
• Molecular Weight: 774.86 g/mol
• Exact Mass: 774.34
• IUPAC Name: 1-[3-tert-butyl-1-(3-dimethylphosphorylphenyl)pyrazol-5-yl]-3-[4-[2-[3-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea
• SMILES: CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc(Nc4cccc(OCCN5CCOCC5)c4)n3)c3ccccc23)n(-c2cccc(P(C)(C)=O)c2)n1
• InChI: InChI=1S/C42H47N8O5P/c1-42(2,3)37-28-38(50(48-37)30-11-9-13-32(27-30)56(4,5)52)46-41(51)45-35-16-17-36(34-15-7-6-14-33(34)35)55-39-18-19-43-40(47-39)44-29-10-8-12-31(26-29)54-25-22-49-20-23-53-24-21-49/h6-19,26-28H,20-25H2,1-5H3,(H,43,44,47)(H2,45,46,51)
• InChIKey: IJCDDISWIMJUCU-UHFFFAOYSA-N
• XLogP: 8.25
• TPSA: 144.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	774.86
LogP ≤ 5	8.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-tert-butyl-1-(3-dimethylphosphorylphenyl)pyrazol-5-yl]-3-[4-[2-[3-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea?

The IUPAC name of 1-[3-tert-butyl-1-(3-dimethylphosphorylphenyl)pyrazol-5-yl]-3-[4-[2-[3-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea (CID 73330505) is 1-[3-tert-butyl-1-(3-dimethylphosphorylphenyl)pyrazol-5-yl]-3-[4-[2-[3-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea.

What is the SMILES notation for 1-[3-tert-butyl-1-(3-dimethylphosphorylphenyl)pyrazol-5-yl]-3-[4-[2-[3-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea?

The canonical SMILES for 1-[3-tert-butyl-1-(3-dimethylphosphorylphenyl)pyrazol-5-yl]-3-[4-[2-[3-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea is CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc(Nc4cccc(OCCN5CCOCC5)c4)n3)c3ccccc23)n(-c2cccc(P(C)(C)=O)c2)n1.

What is the InChIKey of 1-[3-tert-butyl-1-(3-dimethylphosphorylphenyl)pyrazol-5-yl]-3-[4-[2-[3-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea?

The InChIKey is IJCDDISWIMJUCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H47N8O5P/c1-42(2,3)37-28-38(50(48-37)30-11-9-13-32(27-30)56(4,5)52)46-41(51)45-35-16-17-36(34-15-7-6-14-33(34)35)55-39-18-19-43-40(47-39)44-29-10-8-12-31(26-29)54-25-22-49-20-23-53-24-21-49/h6-19,26-28H,20-25H2,1-5H3,(H,43,44,47)(H2,45,46,51).

What are the key properties of 1-[3-tert-butyl-1-(3-dimethylphosphorylphenyl)pyrazol-5-yl]-3-[4-[2-[3-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea?

1-[3-tert-butyl-1-(3-dimethylphosphorylphenyl)pyrazol-5-yl]-3-[4-[2-[3-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea has a molecular weight of 774.86 g/mol, XLogP of 8.25, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-tert-butyl-1-(3-dimethylphosphorylphenyl)pyrazol-5-yl]-3-[4-[2-[3-(2-morpholin-4-ylethoxy)anilino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea is sourced from PubChem (CID 73330505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).