tert-butyl 4-[4-[[4-[(1-dimethylphosphorylnaphthalen-2-yl)amino]-5-ethenylpyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperazine-1-carboxylate

C38H45N8O4P — CID 169228172

About tert-butyl 4-[4-[[4-[(1-dimethylphosphorylnaphthalen-2-yl)amino]-5-ethenylpyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperazine-1-carboxylate

tert-butyl 4-[4-[[4-[(1-dimethylphosphorylnaphthalen-2-yl)amino]-5-ethenylpyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperazine-1-carboxylate (PubChem CID 169228172) has the molecular formula C38H45N8O4P and a molecular weight of 708.80 g/mol. Its IUPAC name is tert-butyl 4-[4-[[4-[(1-dimethylphosphorylnaphthalen-2-yl)amino]-5-ethenylpyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[4-[[4-[(1-dimethylphosphorylnaphthalen-2-yl)amino]-5-ethenylpyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperazine-1-carboxylate
• PubChem CID: 169228172
• Molecular Formula: C38H45N8O4P
• Molecular Weight: 708.80 g/mol
• Exact Mass: 708.33
• IUPAC Name: tert-butyl 4-[4-[[4-[(1-dimethylphosphorylnaphthalen-2-yl)amino]-5-ethenylpyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperazine-1-carboxylate
• SMILES: C=Cc1cnc(Nc2cc(-c3cnn(C)c3)c(N3CCN(C(=O)OC(C)(C)C)CC3)cc2OC)nc1Nc1ccc2ccccc2c1P(C)(C)=O
• InChI: InChI=1S/C38H45N8O4P/c1-9-25-22-39-36(43-35(25)41-30-15-14-26-12-10-11-13-28(26)34(30)51(7,8)48)42-31-20-29(27-23-40-44(5)24-27)32(21-33(31)49-6)45-16-18-46(19-17-45)37(47)50-38(2,3)4/h9-15,20-24H,1,16-19H2,2-8H3,(H2,39,41,42,43)
• InChIKey: PNPLOFJSOKIOFF-UHFFFAOYSA-N
• XLogP: 7.47
• TPSA: 126.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	708.80
LogP ≤ 5	7.47
H-Bond Donors ≤ 5	2
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 tert-butyl 4-[4-[[4-[(1-dimethylphosphorylnaphthalen-2-yl)amino]-5-ethenylpyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[4-[[4-[(1-dimethylphosphorylnaphthalen-2-yl)amino]-5-ethenylpyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperazine-1-carboxylate (CID 169228172) is tert-butyl 4-[4-[[4-[(1-dimethylphosphorylnaphthalen-2-yl)amino]-5-ethenylpyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[4-[[4-[(1-dimethylphosphorylnaphthalen-2-yl)amino]-5-ethenylpyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[4-[[4-[(1-dimethylphosphorylnaphthalen-2-yl)amino]-5-ethenylpyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperazine-1-carboxylate is C=Cc1cnc(Nc2cc(-c3cnn(C)c3)c(N3CCN(C(=O)OC(C)(C)C)CC3)cc2OC)nc1Nc1ccc2ccccc2c1P(C)(C)=O.

What is the InChIKey of tert-butyl 4-[4-[[4-[(1-dimethylphosphorylnaphthalen-2-yl)amino]-5-ethenylpyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperazine-1-carboxylate?

The InChIKey is PNPLOFJSOKIOFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H45N8O4P/c1-9-25-22-39-36(43-35(25)41-30-15-14-26-12-10-11-13-28(26)34(30)51(7,8)48)42-31-20-29(27-23-40-44(5)24-27)32(21-33(31)49-6)45-16-18-46(19-17-45)37(47)50-38(2,3)4/h9-15,20-24H,1,16-19H2,2-8H3,(H2,39,41,42,43).

What are the key properties of tert-butyl 4-[4-[[4-[(1-dimethylphosphorylnaphthalen-2-yl)amino]-5-ethenylpyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperazine-1-carboxylate?

tert-butyl 4-[4-[[4-[(1-dimethylphosphorylnaphthalen-2-yl)amino]-5-ethenylpyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperazine-1-carboxylate has a molecular weight of 708.80 g/mol, XLogP of 7.47, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[4-[[4-[(1-dimethylphosphorylnaphthalen-2-yl)amino]-5-ethenylpyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperazine-1-carboxylate is sourced from PubChem (CID 169228172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).