1-(5-tert-butyl-3-dimethylphosphoryl-2-methoxyphenyl)-3-[4-[2-[(7-methyl-1H-indazol-5-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea

C36H38N7O4P — CID 118168585

About 1-(5-tert-butyl-3-dimethylphosphoryl-2-methoxyphenyl)-3-[4-[2-[(7-methyl-1H-indazol-5-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea

1-(5-tert-butyl-3-dimethylphosphoryl-2-methoxyphenyl)-3-[4-[2-[(7-methyl-1H-indazol-5-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea (PubChem CID 118168585) has the molecular formula C36H38N7O4P and a molecular weight of 663.72 g/mol. Its IUPAC name is 1-(5-tert-butyl-3-dimethylphosphoryl-2-methoxyphenyl)-3-[4-[2-[(7-methyl-1H-indazol-5-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea.

Molecular Properties

• Compound Name: 1-(5-tert-butyl-3-dimethylphosphoryl-2-methoxyphenyl)-3-[4-[2-[(7-methyl-1H-indazol-5-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea
• PubChem CID: 118168585
• Molecular Formula: C36H38N7O4P
• Molecular Weight: 663.72 g/mol
• Exact Mass: 663.27
• IUPAC Name: 1-(5-tert-butyl-3-dimethylphosphoryl-2-methoxyphenyl)-3-[4-[2-[(7-methyl-1H-indazol-5-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea
• SMILES: COc1c(NC(=O)Nc2ccc(Oc3ccnc(Nc4cc(C)c5[nH]ncc5c4)n3)c3ccccc23)cc(C(C)(C)C)cc1P(C)(C)=O
• InChI: InChI=1S/C36H38N7O4P/c1-21-16-24(17-22-20-38-43-32(21)22)39-34-37-15-14-31(42-34)47-29-13-12-27(25-10-8-9-11-26(25)29)40-35(44)41-28-18-23(36(2,3)4)19-30(33(28)46-5)48(6,7)45/h8-20H,1-7H3,(H,38,43)(H,37,39,42)(H2,40,41,44)
• InChIKey: DATNVJMWIKFHGB-UHFFFAOYSA-N
• XLogP: 8.55
• TPSA: 143.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.72
LogP ≤ 5	8.55
H-Bond Donors ≤ 5	4
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-(5-tert-butyl-3-dimethylphosphoryl-2-methoxyphenyl)-3-[4-[2-[(7-methyl-1H-indazol-5-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea?

The IUPAC name of 1-(5-tert-butyl-3-dimethylphosphoryl-2-methoxyphenyl)-3-[4-[2-[(7-methyl-1H-indazol-5-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea (CID 118168585) is 1-(5-tert-butyl-3-dimethylphosphoryl-2-methoxyphenyl)-3-[4-[2-[(7-methyl-1H-indazol-5-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea.

What is the SMILES notation for 1-(5-tert-butyl-3-dimethylphosphoryl-2-methoxyphenyl)-3-[4-[2-[(7-methyl-1H-indazol-5-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea?

The canonical SMILES for 1-(5-tert-butyl-3-dimethylphosphoryl-2-methoxyphenyl)-3-[4-[2-[(7-methyl-1H-indazol-5-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea is COc1c(NC(=O)Nc2ccc(Oc3ccnc(Nc4cc(C)c5[nH]ncc5c4)n3)c3ccccc23)cc(C(C)(C)C)cc1P(C)(C)=O.

What is the InChIKey of 1-(5-tert-butyl-3-dimethylphosphoryl-2-methoxyphenyl)-3-[4-[2-[(7-methyl-1H-indazol-5-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea?

The InChIKey is DATNVJMWIKFHGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38N7O4P/c1-21-16-24(17-22-20-38-43-32(21)22)39-34-37-15-14-31(42-34)47-29-13-12-27(25-10-8-9-11-26(25)29)40-35(44)41-28-18-23(36(2,3)4)19-30(33(28)46-5)48(6,7)45/h8-20H,1-7H3,(H,38,43)(H,37,39,42)(H2,40,41,44).

What are the key properties of 1-(5-tert-butyl-3-dimethylphosphoryl-2-methoxyphenyl)-3-[4-[2-[(7-methyl-1H-indazol-5-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea?

1-(5-tert-butyl-3-dimethylphosphoryl-2-methoxyphenyl)-3-[4-[2-[(7-methyl-1H-indazol-5-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea has a molecular weight of 663.72 g/mol, XLogP of 8.55, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-tert-butyl-3-dimethylphosphoryl-2-methoxyphenyl)-3-[4-[2-[(7-methyl-1H-indazol-5-yl)amino]pyrimidin-4-yl]oxynaphthalen-1-yl]urea is sourced from PubChem (CID 118168585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).