1-[4-(2-anilinopyrimidin-4-yl)oxynaphthalen-1-yl]-3-[3-tert-butyl-1-(3-dimethylphosphorylphenyl)pyrazol-5-yl]urea

C36H36N7O3P — CID 73332266

About 1-[4-(2-anilinopyrimidin-4-yl)oxynaphthalen-1-yl]-3-[3-tert-butyl-1-(3-dimethylphosphorylphenyl)pyrazol-5-yl]urea

1-[4-(2-anilinopyrimidin-4-yl)oxynaphthalen-1-yl]-3-[3-tert-butyl-1-(3-dimethylphosphorylphenyl)pyrazol-5-yl]urea (PubChem CID 73332266) has the molecular formula C36H36N7O3P and a molecular weight of 645.70 g/mol. Its IUPAC name is 1-[4-(2-anilinopyrimidin-4-yl)oxynaphthalen-1-yl]-3-[3-tert-butyl-1-(3-dimethylphosphorylphenyl)pyrazol-5-yl]urea.

Molecular Properties

• Compound Name: 1-[4-(2-anilinopyrimidin-4-yl)oxynaphthalen-1-yl]-3-[3-tert-butyl-1-(3-dimethylphosphorylphenyl)pyrazol-5-yl]urea
• PubChem CID: 73332266
• Molecular Formula: C36H36N7O3P
• Molecular Weight: 645.70 g/mol
• Exact Mass: 645.26
• IUPAC Name: 1-[4-(2-anilinopyrimidin-4-yl)oxynaphthalen-1-yl]-3-[3-tert-butyl-1-(3-dimethylphosphorylphenyl)pyrazol-5-yl]urea
• SMILES: CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc(Nc4ccccc4)n3)c3ccccc23)n(-c2cccc(P(C)(C)=O)c2)n1
• InChI: InChI=1S/C36H36N7O3P/c1-36(2,3)31-23-32(43(42-31)25-14-11-15-26(22-25)47(4,5)45)40-35(44)39-29-18-19-30(28-17-10-9-16-27(28)29)46-33-20-21-37-34(41-33)38-24-12-7-6-8-13-24/h6-23H,1-5H3,(H,37,38,41)(H2,39,40,44)
• InChIKey: HDXHYUNJQZVAKU-UHFFFAOYSA-N
• XLogP: 8.54
• TPSA: 123.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.70
LogP ≤ 5	8.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[4-(2-anilinopyrimidin-4-yl)oxynaphthalen-1-yl]-3-[3-tert-butyl-1-(3-dimethylphosphorylphenyl)pyrazol-5-yl]urea (CID 73332266) is 1-[4-(2-anilinopyrimidin-4-yl)oxynaphthalen-1-yl]-3-[3-tert-butyl-1-(3-dimethylphosphorylphenyl)pyrazol-5-yl]urea.

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

The canonical SMILES for 1-[4-(2-anilinopyrimidin-4-yl)oxynaphthalen-1-yl]-3-[3-tert-butyl-1-(3-dimethylphosphorylphenyl)pyrazol-5-yl]urea is CC(C)(C)c1cc(NC(=O)Nc2ccc(Oc3ccnc(Nc4ccccc4)n3)c3ccccc23)n(-c2cccc(P(C)(C)=O)c2)n1.

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

The InChIKey is HDXHYUNJQZVAKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36N7O3P/c1-36(2,3)31-23-32(43(42-31)25-14-11-15-26(22-25)47(4,5)45)40-35(44)39-29-18-19-30(28-17-10-9-16-27(28)29)46-33-20-21-37-34(41-33)38-24-12-7-6-8-13-24/h6-23H,1-5H3,(H,37,38,41)(H2,39,40,44).

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

1-[4-(2-anilinopyrimidin-4-yl)oxynaphthalen-1-yl]-3-[3-tert-butyl-1-(3-dimethylphosphorylphenyl)pyrazol-5-yl]urea has a molecular weight of 645.70 g/mol, XLogP of 8.54, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(2-anilinopyrimidin-4-yl)oxynaphthalen-1-yl]-3-[3-tert-butyl-1-(3-dimethylphosphorylphenyl)pyrazol-5-yl]urea is sourced from PubChem (CID 73332266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).