lithium;tert-butyl 3-(cyanomethylidene)azetidine-1-carboxylate;tert-butyl 3-(cyanomethyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidine-1-carboxylate;ethanesulfonyl chloride;2-[1-ethylsulfonyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;methane;trimethyl-[2-[[4-(1H-pyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl]silane;2-[3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;tetrafluoroborate

C95H137BClF4LiN28O12S2Si4 — CID 161039022

About lithium;tert-butyl 3-(cyanomethylidene)azetidine-1-carboxylate;tert-butyl 3-(cyanomethyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidine-1-carboxylate;ethanesulfonyl chloride;2-[1-ethylsulfonyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;methane;trimethyl-[2-[[4-(1H-pyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl]silane;2-[3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;tetrafluoroborate

lithium;tert-butyl 3-(cyanomethylidene)azetidine-1-carboxylate;tert-butyl 3-(cyanomethyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidine-1-carboxylate;ethanesulfonyl chloride;2-[1-ethylsulfonyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;methane;trimethyl-[2-[[4-(1H-pyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl]silane;2-[3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;tetrafluoroborate (PubChem CID 161039022) has the molecular formula C95H137BClF4LiN28O12S2Si4 and a molecular weight of 2169.00 g/mol. Its IUPAC name is lithium;tert-butyl 3-(cyanomethylidene)azetidine-1-carboxylate;tert-butyl 3-(cyanomethyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidine-1-carboxylate;ethanesulfonyl chloride;2-[1-ethylsulfonyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;methane;trimethyl-[2-[[4-(1H-pyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl]silane;2-[3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;tetrafluoroborate.

Molecular Properties

• Compound Name: lithium;tert-butyl 3-(cyanomethylidene)azetidine-1-carboxylate;tert-butyl 3-(cyanomethyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidine-1-carboxylate;ethanesulfonyl chloride;2-[1-ethylsulfonyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;methane;trimethyl-[2-[[4-(1H-pyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl]silane;2-[3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;tetrafluoroborate
• PubChem CID: 161039022
• Molecular Formula: C95H137BClF4LiN28O12S2Si4
• Molecular Weight: 2169.00 g/mol
• Exact Mass: 2166.94
• IUPAC Name: lithium;tert-butyl 3-(cyanomethylidene)azetidine-1-carboxylate;tert-butyl 3-(cyanomethyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidine-1-carboxylate;ethanesulfonyl chloride;2-[1-ethylsulfonyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;methane;trimethyl-[2-[[4-(1H-pyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl]silane;2-[3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;tetrafluoroborate
• SMILES: C.CC(C)(C)OC(=O)N1CC(=CC#N)C1.CC(C)(C)OC(=O)N1CC(CC#N)(n2cc(-c3ncnc4c3ccn4COCC[Si](C)(C)C)cn2)C1.CCS(=O)(=O)Cl.CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3ncnc4c3ccn4COCC[Si](C)(C)C)cn2)C1.C[Si](C)(C)CCOCn1ccc2c(-c3cn[nH]c3)ncnc21.C[Si](C)(C)CCOCn1ccc2c(-c3cnn(C4(CC#N)CNC4)c3)ncnc21.F[B-](F)(F)F.[Li+]
• InChI: InChI=1S/C25H35N7O3Si.C22H31N7O3SSi.C20H27N7OSi.C15H21N5OSi.C10H14N2O2.C2H5ClO2S.CH4.BF4.Li/c1-24(2,3)35-23(33)31-15-25(16-31,8-9-26)32-14-19(13-29-32)21-20-7-10-30(22(20)28-17-27-21)18-34-11-12-36(4,5)6;1-5-33(30,31)28-14-22(15-28,7-8-23)29-13-18(12-26-29)20-19-6-9-27(21(19)25-16-24-20)17-32-10-11-34(2,3)4;1-29(2,3)9-8-28-15-26-7-4-17-18(23-14-24-19(17)26)16-10-25-27(11-16)20(5-6-21)12-22-13-20;1-22(2,3)7-6-21-11-20-5-4-13-14(12-8-18-19-9-12)16-10-17-15(13)20;1-10(2,3)14-9(13)12-6-8(7-12)4-5-11;1-2-6(3,4)5;;2-1(3,4)5;/h7,10,13-14,17H,8,11-12,15-16,18H2,1-6H3;6,9,12-13,16H,5,7,10-11,14-15,17H2,1-4H3;4,7,10-11,14,22H,5,8-9,12-13,15H2,1-3H3;4-5,8-10H,6-7,11H2,1-3H3,(H,18,19);4H,6-7H2,1-3H3;2H2,1H3;1H4;;/q;;;;;;;-1;+1
• InChIKey: UAQFJRSMFKEPMH-UHFFFAOYSA-N
• XLogP: 14.50
• TPSA: 479.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 36
• Rotatable Bonds: 33
• Heavy Atoms: 148
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2169.00
LogP ≤ 5	14.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of lithium;tert-butyl 3-(cyanomethylidene)azetidine-1-carboxylate;tert-butyl 3-(cyanomethyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidine-1-carboxylate;ethanesulfonyl chloride;2-[1-ethylsulfonyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;methane;trimethyl-[2-[[4-(1H-pyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl]silane;2-[3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;tetrafluoroborate?

The IUPAC name of lithium;tert-butyl 3-(cyanomethylidene)azetidine-1-carboxylate;tert-butyl 3-(cyanomethyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidine-1-carboxylate;ethanesulfonyl chloride;2-[1-ethylsulfonyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;methane;trimethyl-[2-[[4-(1H-pyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl]silane;2-[3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;tetrafluoroborate (CID 161039022) is lithium;tert-butyl 3-(cyanomethylidene)azetidine-1-carboxylate;tert-butyl 3-(cyanomethyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidine-1-carboxylate;ethanesulfonyl chloride;2-[1-ethylsulfonyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;methane;trimethyl-[2-[[4-(1H-pyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl]silane;2-[3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;tetrafluoroborate.

What is the SMILES notation for lithium;tert-butyl 3-(cyanomethylidene)azetidine-1-carboxylate;tert-butyl 3-(cyanomethyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidine-1-carboxylate;ethanesulfonyl chloride;2-[1-ethylsulfonyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;methane;trimethyl-[2-[[4-(1H-pyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl]silane;2-[3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;tetrafluoroborate?

The canonical SMILES for lithium;tert-butyl 3-(cyanomethylidene)azetidine-1-carboxylate;tert-butyl 3-(cyanomethyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidine-1-carboxylate;ethanesulfonyl chloride;2-[1-ethylsulfonyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;methane;trimethyl-[2-[[4-(1H-pyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl]silane;2-[3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;tetrafluoroborate is C.CC(C)(C)OC(=O)N1CC(=CC#N)C1.CC(C)(C)OC(=O)N1CC(CC#N)(n2cc(-c3ncnc4c3ccn4COCC[Si](C)(C)C)cn2)C1.CCS(=O)(=O)Cl.CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3ncnc4c3ccn4COCC[Si](C)(C)C)cn2)C1.C[Si](C)(C)CCOCn1ccc2c(-c3cn[nH]c3)ncnc21.C[Si](C)(C)CCOCn1ccc2c(-c3cnn(C4(CC#N)CNC4)c3)ncnc21.F[B-](F)(F)F.[Li+].

What is the InChIKey of lithium;tert-butyl 3-(cyanomethylidene)azetidine-1-carboxylate;tert-butyl 3-(cyanomethyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidine-1-carboxylate;ethanesulfonyl chloride;2-[1-ethylsulfonyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;methane;trimethyl-[2-[[4-(1H-pyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl]silane;2-[3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;tetrafluoroborate?

The InChIKey is UAQFJRSMFKEPMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N7O3Si.C22H31N7O3SSi.C20H27N7OSi.C15H21N5OSi.C10H14N2O2.C2H5ClO2S.CH4.BF4.Li/c1-24(2,3)35-23(33)31-15-25(16-31,8-9-26)32-14-19(13-29-32)21-20-7-10-30(22(20)28-17-27-21)18-34-11-12-36(4,5)6;1-5-33(30,31)28-14-22(15-28,7-8-23)29-13-18(12-26-29)20-19-6-9-27(21(19)25-16-24-20)17-32-10-11-34(2,3)4;1-29(2,3)9-8-28-15-26-7-4-17-18(23-14-24-19(17)26)16-10-25-27(11-16)20(5-6-21)12-22-13-20;1-22(2,3)7-6-21-11-20-5-4-13-14(12-8-18-19-9-12)16-10-17-15(13)20;1-10(2,3)14-9(13)12-6-8(7-12)4-5-11;1-2-6(3,4)5;;2-1(3,4)5;/h7,10,13-14,17H,8,11-12,15-16,18H2,1-6H3;6,9,12-13,16H,5,7,10-11,14-15,17H2,1-4H3;4,7,10-11,14,22H,5,8-9,12-13,15H2,1-3H3;4-5,8-10H,6-7,11H2,1-3H3,(H,18,19);4H,6-7H2,1-3H3;2H2,1H3;1H4;;/q;;;;;;;-1;+1.

What are the key properties of lithium;tert-butyl 3-(cyanomethylidene)azetidine-1-carboxylate;tert-butyl 3-(cyanomethyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidine-1-carboxylate;ethanesulfonyl chloride;2-[1-ethylsulfonyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;methane;trimethyl-[2-[[4-(1H-pyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl]silane;2-[3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;tetrafluoroborate?

lithium;tert-butyl 3-(cyanomethylidene)azetidine-1-carboxylate;tert-butyl 3-(cyanomethyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidine-1-carboxylate;ethanesulfonyl chloride;2-[1-ethylsulfonyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;methane;trimethyl-[2-[[4-(1H-pyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl]silane;2-[3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;tetrafluoroborate has a molecular weight of 2169.00 g/mol, XLogP of 14.50, 33 rotatable bonds, 2 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;tert-butyl 3-(cyanomethylidene)azetidine-1-carboxylate;tert-butyl 3-(cyanomethyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidine-1-carboxylate;ethanesulfonyl chloride;2-[1-ethylsulfonyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;methane;trimethyl-[2-[[4-(1H-pyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl]silane;2-[3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;tetrafluoroborate is sourced from PubChem (CID 161039022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).