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

C37H38N7O3P — CID 73332718

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

1-[3-tert-butyl-1-(4-dimethylphosphorylphenyl)pyrazol-5-yl]-3-[4-[2-(N-methylanilino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea (PubChem CID 73332718) has the molecular formula C37H38N7O3P and a molecular weight of 659.73 g/mol. Its IUPAC name is 1-[3-tert-butyl-1-(4-dimethylphosphorylphenyl)pyrazol-5-yl]-3-[4-[2-(N-methylanilino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea.

Molecular Properties

• Compound Name: 1-[3-tert-butyl-1-(4-dimethylphosphorylphenyl)pyrazol-5-yl]-3-[4-[2-(N-methylanilino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea
• PubChem CID: 73332718
• Molecular Formula: C37H38N7O3P
• Molecular Weight: 659.73 g/mol
• Exact Mass: 659.28
• IUPAC Name: 1-[3-tert-butyl-1-(4-dimethylphosphorylphenyl)pyrazol-5-yl]-3-[4-[2-(N-methylanilino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea
• SMILES: CN(c1ccccc1)c1nccc(Oc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(P(C)(C)=O)cc3)c3ccccc23)n1
• InChI: InChI=1S/C37H38N7O3P/c1-37(2,3)32-24-33(44(42-32)26-16-18-27(19-17-26)48(5,6)46)40-36(45)39-30-20-21-31(29-15-11-10-14-28(29)30)47-34-22-23-38-35(41-34)43(4)25-12-8-7-9-13-25/h7-24H,1-6H3,(H2,39,40,45)
• InChIKey: BHFRGIPJEWIPJE-UHFFFAOYSA-N
• XLogP: 8.57
• TPSA: 114.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.73
LogP ≤ 5	8.57
H-Bond Donors ≤ 5	2
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-[3-tert-butyl-1-(4-dimethylphosphorylphenyl)pyrazol-5-yl]-3-[4-[2-(N-methylanilino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea?

The IUPAC name of 1-[3-tert-butyl-1-(4-dimethylphosphorylphenyl)pyrazol-5-yl]-3-[4-[2-(N-methylanilino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea (CID 73332718) is 1-[3-tert-butyl-1-(4-dimethylphosphorylphenyl)pyrazol-5-yl]-3-[4-[2-(N-methylanilino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea.

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

The canonical SMILES for 1-[3-tert-butyl-1-(4-dimethylphosphorylphenyl)pyrazol-5-yl]-3-[4-[2-(N-methylanilino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea is CN(c1ccccc1)c1nccc(Oc2ccc(NC(=O)Nc3cc(C(C)(C)C)nn3-c3ccc(P(C)(C)=O)cc3)c3ccccc23)n1.

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

The InChIKey is BHFRGIPJEWIPJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H38N7O3P/c1-37(2,3)32-24-33(44(42-32)26-16-18-27(19-17-26)48(5,6)46)40-36(45)39-30-20-21-31(29-15-11-10-14-28(29)30)47-34-22-23-38-35(41-34)43(4)25-12-8-7-9-13-25/h7-24H,1-6H3,(H2,39,40,45).

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

1-[3-tert-butyl-1-(4-dimethylphosphorylphenyl)pyrazol-5-yl]-3-[4-[2-(N-methylanilino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea has a molecular weight of 659.73 g/mol, XLogP of 8.57, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-tert-butyl-1-(4-dimethylphosphorylphenyl)pyrazol-5-yl]-3-[4-[2-(N-methylanilino)pyrimidin-4-yl]oxynaphthalen-1-yl]urea is sourced from PubChem (CID 73332718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).