tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-cyclopropyl-3-[6-[4-fluoro-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate

C47H75FN8O5Si3 — CID 89287420

About tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-cyclopropyl-3-[6-[4-fluoro-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate

tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-cyclopropyl-3-[6-[4-fluoro-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 89287420) has the molecular formula C47H75FN8O5Si3 and a molecular weight of 935.42 g/mol. Its IUPAC name is tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-cyclopropyl-3-[6-[4-fluoro-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-cyclopropyl-3-[6-[4-fluoro-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 89287420
• Molecular Formula: C47H75FN8O5Si3
• Molecular Weight: 935.42 g/mol
• Exact Mass: 934.52
• IUPAC Name: tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-cyclopropyl-3-[6-[4-fluoro-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate
• SMILES: CC(C)(C)OC(=O)N1C2CCC1CC(c1nc3c(-c4ccc(-c5nc(F)cn5COCC[Si](C)(C)C)nc4)cnn3c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)c1C1CC1)C2
• InChI: InChI=1S/C47H75FN8O5Si3/c1-47(2,3)61-46(57)55-36-16-17-37(55)26-35(25-36)42-41(33-13-14-33)45(54(31-59-20-23-63(7,8)9)32-60-21-24-64(10,11)12)56-43(52-42)38(28-50-56)34-15-18-39(49-27-34)44-51-40(48)29-53(44)30-58-19-22-62(4,5)6/h15,18,27-29,33,35-37H,13-14,16-17,19-26,30-32H2,1-12H3
• InChIKey: GIMNQJCBQYVUJZ-UHFFFAOYSA-N
• XLogP: 11.06
• TPSA: 121.37 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	935.42
LogP ≤ 5	11.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

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 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-cyclopropyl-3-[6-[4-fluoro-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?

The IUPAC name of tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-cyclopropyl-3-[6-[4-fluoro-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 89287420) is tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-cyclopropyl-3-[6-[4-fluoro-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate.

What is the SMILES notation for tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-cyclopropyl-3-[6-[4-fluoro-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?

The canonical SMILES for tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-cyclopropyl-3-[6-[4-fluoro-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate is CC(C)(C)OC(=O)N1C2CCC1CC(c1nc3c(-c4ccc(-c5nc(F)cn5COCC[Si](C)(C)C)nc4)cnn3c(N(COCC[Si](C)(C)C)COCC[Si](C)(C)C)c1C1CC1)C2.

What is the InChIKey of tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-cyclopropyl-3-[6-[4-fluoro-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is GIMNQJCBQYVUJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H75FN8O5Si3/c1-47(2,3)61-46(57)55-36-16-17-37(55)26-35(25-36)42-41(33-13-14-33)45(54(31-59-20-23-63(7,8)9)32-60-21-24-64(10,11)12)56-43(52-42)38(28-50-56)34-15-18-39(49-27-34)44-51-40(48)29-53(44)30-58-19-22-62(4,5)6/h15,18,27-29,33,35-37H,13-14,16-17,19-26,30-32H2,1-12H3.

What are the key properties of tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-cyclopropyl-3-[6-[4-fluoro-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate?

tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-cyclopropyl-3-[6-[4-fluoro-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 935.42 g/mol, XLogP of 11.06, 20 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-cyclopropyl-3-[6-[4-fluoro-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 89287420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).