tert-butyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-(2-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate

C39H57FN6O4Si2 — CID 67494490

About tert-butyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-(2-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate

tert-butyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-(2-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate (PubChem CID 67494490) has the molecular formula C39H57FN6O4Si2 and a molecular weight of 749.09 g/mol. Its IUPAC name is tert-butyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-(2-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-(2-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate
• PubChem CID: 67494490
• Molecular Formula: C39H57FN6O4Si2
• Molecular Weight: 749.09 g/mol
• Exact Mass: 748.40
• IUPAC Name: tert-butyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-(2-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate
• SMILES: CC(C)(C)OC(=O)N1CCC(c2cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n3ncc(-c4ccc(-c5ccccc5F)nc4)c3n2)CC1
• InChI: InChI=1S/C39H57FN6O4Si2/c1-39(2,3)50-38(47)44-18-16-29(17-19-44)35-24-36(45(27-48-20-22-51(4,5)6)28-49-21-23-52(7,8)9)46-37(43-35)32(26-42-46)30-14-15-34(41-25-30)31-12-10-11-13-33(31)40/h10-15,24-26,29H,16-23,27-28H2,1-9H3
• InChIKey: YBSVPGDLRRFJNJ-UHFFFAOYSA-N
• XLogP: 9.14
• TPSA: 94.32 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	749.09
LogP ≤ 5	9.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-(2-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate?

The IUPAC name of tert-butyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-(2-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate (CID 67494490) is tert-butyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-(2-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-(2-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-(2-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(c2cc(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)n3ncc(-c4ccc(-c5ccccc5F)nc4)c3n2)CC1.

What is the InChIKey of tert-butyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-(2-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate?

The InChIKey is YBSVPGDLRRFJNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H57FN6O4Si2/c1-39(2,3)50-38(47)44-18-16-29(17-19-44)35-24-36(45(27-48-20-22-51(4,5)6)28-49-21-23-52(7,8)9)46-37(43-35)32(26-42-46)30-14-15-34(41-25-30)31-12-10-11-13-33(31)40/h10-15,24-26,29H,16-23,27-28H2,1-9H3.

What are the key properties of tert-butyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-(2-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate?

tert-butyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-(2-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate has a molecular weight of 749.09 g/mol, XLogP of 9.14, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[7-[bis(2-trimethylsilylethoxymethyl)amino]-3-[6-(2-fluorophenyl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]piperidine-1-carboxylate is sourced from PubChem (CID 67494490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).