tert-butyl 5-[7-[(3-dimethylphosphorylphenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]oxy-2,2-dimethylpiperidine-1-carboxylate

C30H44N5O4P — CID 170358269

About tert-butyl 5-[7-[(3-dimethylphosphorylphenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]oxy-2,2-dimethylpiperidine-1-carboxylate

tert-butyl 5-[7-[(3-dimethylphosphorylphenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]oxy-2,2-dimethylpiperidine-1-carboxylate (PubChem CID 170358269) has the molecular formula C30H44N5O4P and a molecular weight of 569.69 g/mol. Its IUPAC name is tert-butyl 5-[7-[(3-dimethylphosphorylphenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]oxy-2,2-dimethylpiperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 5-[7-[(3-dimethylphosphorylphenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]oxy-2,2-dimethylpiperidine-1-carboxylate
• PubChem CID: 170358269
• Molecular Formula: C30H44N5O4P
• Molecular Weight: 569.69 g/mol
• Exact Mass: 569.31
• IUPAC Name: tert-butyl 5-[7-[(3-dimethylphosphorylphenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]oxy-2,2-dimethylpiperidine-1-carboxylate
• SMILES: CC(C)c1cnn2c(NCc3cccc(P(C)(C)=O)c3)cc(OC3CCC(C)(C)N(C(=O)OC(C)(C)C)C3)nc12
• InChI: InChI=1S/C30H44N5O4P/c1-20(2)24-18-32-35-25(31-17-21-11-10-12-23(15-21)40(8,9)37)16-26(33-27(24)35)38-22-13-14-30(6,7)34(19-22)28(36)39-29(3,4)5/h10-12,15-16,18,20,22,31H,13-14,17,19H2,1-9H3
• InChIKey: ZPQGNIOFDIPXDD-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 98.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.69
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	1
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 tert-butyl 5-[7-[(3-dimethylphosphorylphenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]oxy-2,2-dimethylpiperidine-1-carboxylate?

The IUPAC name of tert-butyl 5-[7-[(3-dimethylphosphorylphenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]oxy-2,2-dimethylpiperidine-1-carboxylate (CID 170358269) is tert-butyl 5-[7-[(3-dimethylphosphorylphenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]oxy-2,2-dimethylpiperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 5-[7-[(3-dimethylphosphorylphenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]oxy-2,2-dimethylpiperidine-1-carboxylate?

The canonical SMILES for tert-butyl 5-[7-[(3-dimethylphosphorylphenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]oxy-2,2-dimethylpiperidine-1-carboxylate is CC(C)c1cnn2c(NCc3cccc(P(C)(C)=O)c3)cc(OC3CCC(C)(C)N(C(=O)OC(C)(C)C)C3)nc12.

What is the InChIKey of tert-butyl 5-[7-[(3-dimethylphosphorylphenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]oxy-2,2-dimethylpiperidine-1-carboxylate?

The InChIKey is ZPQGNIOFDIPXDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44N5O4P/c1-20(2)24-18-32-35-25(31-17-21-11-10-12-23(15-21)40(8,9)37)16-26(33-27(24)35)38-22-13-14-30(6,7)34(19-22)28(36)39-29(3,4)5/h10-12,15-16,18,20,22,31H,13-14,17,19H2,1-9H3.

What are the key properties of tert-butyl 5-[7-[(3-dimethylphosphorylphenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]oxy-2,2-dimethylpiperidine-1-carboxylate?

tert-butyl 5-[7-[(3-dimethylphosphorylphenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]oxy-2,2-dimethylpiperidine-1-carboxylate has a molecular weight of 569.69 g/mol, XLogP of 6.27, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-[7-[(3-dimethylphosphorylphenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]oxy-2,2-dimethylpiperidine-1-carboxylate is sourced from PubChem (CID 170358269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).