potassium;tert-butyl 7-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate;hydride;methane;5-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-3-(6-phenyl-3-pyridinyl)-6-prop-1-en-2-ylpyrazolo[1,5-a]pyrimidin-7-amine;1,1,1-trifluoropropan-2-one

C76H102F3KN12O8Si2 — CID 159704451

About potassium;tert-butyl 7-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate;hydride;methane;5-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-3-(6-phenyl-3-pyridinyl)-6-prop-1-en-2-ylpyrazolo[1,5-a]pyrimidin-7-amine;1,1,1-trifluoropropan-2-one

potassium;tert-butyl 7-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate;hydride;methane;5-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-3-(6-phenyl-3-pyridinyl)-6-prop-1-en-2-ylpyrazolo[1,5-a]pyrimidin-7-amine;1,1,1-trifluoropropan-2-one (PubChem CID 159704451) has the molecular formula C76H102F3KN12O8Si2 and a molecular weight of 1463.99 g/mol. Its IUPAC name is potassium;tert-butyl 7-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate;hydride;methane;5-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-3-(6-phenyl-3-pyridinyl)-6-prop-1-en-2-ylpyrazolo[1,5-a]pyrimidin-7-amine;1,1,1-trifluoropropan-2-one.

Molecular Properties

• Compound Name: potassium;tert-butyl 7-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate;hydride;methane;5-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-3-(6-phenyl-3-pyridinyl)-6-prop-1-en-2-ylpyrazolo[1,5-a]pyrimidin-7-amine;1,1,1-trifluoropropan-2-one
• PubChem CID: 159704451
• Molecular Formula: C76H102F3KN12O8Si2
• Molecular Weight: 1463.99 g/mol
• Exact Mass: 1462.71
• IUPAC Name: potassium;tert-butyl 7-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate;hydride;methane;5-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-3-(6-phenyl-3-pyridinyl)-6-prop-1-en-2-ylpyrazolo[1,5-a]pyrimidin-7-amine;1,1,1-trifluoropropan-2-one
• SMILES: C.C=C(C)c1c(C2CC3COCC(C2)N3)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N.C=C(OCC)c1c(C2CC3COCC(C2)N3C(=O)OC(C)(C)C)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N(COCC[Si](C)(C)C)COCC[Si](C)(C)C.CC(=O)C(F)(F)F.[H-].[K+]
• InChI: InChI=1S/C45H66N6O6Si2.C27H28N6O.C3H3F3O.CH4.K.H/c1-12-56-32(2)40-41(35-24-36-28-55-29-37(25-35)50(36)44(52)57-45(3,4)5)48-42-38(34-18-19-39(46-26-34)33-16-14-13-15-17-33)27-47-51(42)43(40)49(30-53-20-22-58(6,7)8)31-54-21-23-59(9,10)11;1-16(2)24-25(19-10-20-14-34-15-21(11-19)31-20)32-27-22(13-30-33(27)26(24)28)18-8-9-23(29-12-18)17-6-4-3-5-7-17;1-2(7)3(4,5)6;;;/h13-19,26-27,35-37H,2,12,20-25,28-31H2,1,3-11H3;3-9,12-13,19-21,31H,1,10-11,14-15,28H2,2H3;1H3;1H4;;/q;;;;+1;-1
• InChIKey: DEDAZGAWNXYHJX-UHFFFAOYSA-N
• XLogP: 12.98
• TPSA: 220.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 19
• Rotatable Bonds: 21
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1463.99
LogP ≤ 5	12.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'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 potassium;tert-butyl 7-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate;hydride;methane;5-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-3-(6-phenyl-3-pyridinyl)-6-prop-1-en-2-ylpyrazolo[1,5-a]pyrimidin-7-amine;1,1,1-trifluoropropan-2-one?

The IUPAC name of potassium;tert-butyl 7-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate;hydride;methane;5-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-3-(6-phenyl-3-pyridinyl)-6-prop-1-en-2-ylpyrazolo[1,5-a]pyrimidin-7-amine;1,1,1-trifluoropropan-2-one (CID 159704451) is potassium;tert-butyl 7-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate;hydride;methane;5-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-3-(6-phenyl-3-pyridinyl)-6-prop-1-en-2-ylpyrazolo[1,5-a]pyrimidin-7-amine;1,1,1-trifluoropropan-2-one.

What is the SMILES notation for potassium;tert-butyl 7-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate;hydride;methane;5-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-3-(6-phenyl-3-pyridinyl)-6-prop-1-en-2-ylpyrazolo[1,5-a]pyrimidin-7-amine;1,1,1-trifluoropropan-2-one?

The canonical SMILES for potassium;tert-butyl 7-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate;hydride;methane;5-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-3-(6-phenyl-3-pyridinyl)-6-prop-1-en-2-ylpyrazolo[1,5-a]pyrimidin-7-amine;1,1,1-trifluoropropan-2-one is C.C=C(C)c1c(C2CC3COCC(C2)N3)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N.C=C(OCC)c1c(C2CC3COCC(C2)N3C(=O)OC(C)(C)C)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N(COCC[Si](C)(C)C)COCC[Si](C)(C)C.CC(=O)C(F)(F)F.[H-].[K+].

What is the InChIKey of potassium;tert-butyl 7-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate;hydride;methane;5-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-3-(6-phenyl-3-pyridinyl)-6-prop-1-en-2-ylpyrazolo[1,5-a]pyrimidin-7-amine;1,1,1-trifluoropropan-2-one?

The InChIKey is DEDAZGAWNXYHJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H66N6O6Si2.C27H28N6O.C3H3F3O.CH4.K.H/c1-12-56-32(2)40-41(35-24-36-28-55-29-37(25-35)50(36)44(52)57-45(3,4)5)48-42-38(34-18-19-39(46-26-34)33-16-14-13-15-17-33)27-47-51(42)43(40)49(30-53-20-22-58(6,7)8)31-54-21-23-59(9,10)11;1-16(2)24-25(19-10-20-14-34-15-21(11-19)31-20)32-27-22(13-30-33(27)26(24)28)18-8-9-23(29-12-18)17-6-4-3-5-7-17;1-2(7)3(4,5)6;;;/h13-19,26-27,35-37H,2,12,20-25,28-31H2,1,3-11H3;3-9,12-13,19-21,31H,1,10-11,14-15,28H2,2H3;1H3;1H4;;/q;;;;+1;-1.

What are the key properties of potassium;tert-butyl 7-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate;hydride;methane;5-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-3-(6-phenyl-3-pyridinyl)-6-prop-1-en-2-ylpyrazolo[1,5-a]pyrimidin-7-amine;1,1,1-trifluoropropan-2-one?

potassium;tert-butyl 7-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate;hydride;methane;5-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-3-(6-phenyl-3-pyridinyl)-6-prop-1-en-2-ylpyrazolo[1,5-a]pyrimidin-7-amine;1,1,1-trifluoropropan-2-one has a molecular weight of 1463.99 g/mol, XLogP of 12.98, 21 rotatable bonds, 2 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for potassium;tert-butyl 7-[7-[bis(2-trimethylsilylethoxymethyl)amino]-6-(1-ethoxyethenyl)-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-3-oxa-9-azabicyclo[3.3.1]nonane-9-carboxylate;hydride;methane;5-(3-oxa-9-azabicyclo[3.3.1]nonan-7-yl)-3-(6-phenyl-3-pyridinyl)-6-prop-1-en-2-ylpyrazolo[1,5-a]pyrimidin-7-amine;1,1,1-trifluoropropan-2-one is sourced from PubChem (CID 159704451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).