lithium;cyclopropanesulfonyl chloride;2-[1-cyclopropylsulfonyl-3-[4-[7-(hydroxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-cyclopropylsulfonyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;methane;2-[3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;tetrafluoroborate

C65H86BClF4LiN21O9S3Si2 — CID 161435854

About lithium;cyclopropanesulfonyl chloride;2-[1-cyclopropylsulfonyl-3-[4-[7-(hydroxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-cyclopropylsulfonyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;methane;2-[3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;tetrafluoroborate

lithium;cyclopropanesulfonyl chloride;2-[1-cyclopropylsulfonyl-3-[4-[7-(hydroxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-cyclopropylsulfonyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;methane;2-[3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;tetrafluoroborate (PubChem CID 161435854) has the molecular formula C65H86BClF4LiN21O9S3Si2 and a molecular weight of 1587.11 g/mol. Its IUPAC name is lithium;cyclopropanesulfonyl chloride;2-[1-cyclopropylsulfonyl-3-[4-[7-(hydroxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-cyclopropylsulfonyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;methane;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;cyclopropanesulfonyl chloride;2-[1-cyclopropylsulfonyl-3-[4-[7-(hydroxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-cyclopropylsulfonyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;methane;2-[3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;tetrafluoroborate
• PubChem CID: 161435854
• Molecular Formula: C65H86BClF4LiN21O9S3Si2
• Molecular Weight: 1587.11 g/mol
• Exact Mass: 1585.55
• IUPAC Name: lithium;cyclopropanesulfonyl chloride;2-[1-cyclopropylsulfonyl-3-[4-[7-(hydroxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-cyclopropylsulfonyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;methane;2-[3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;tetrafluoroborate
• SMILES: C.C[Si](C)(C)CCOCn1ccc2c(-c3cnn(C4(CC#N)CN(S(=O)(=O)C5CC5)C4)c3)ncnc21.C[Si](C)(C)CCOCn1ccc2c(-c3cnn(C4(CC#N)CNC4)c3)ncnc21.F[B-](F)(F)F.N#CCC1(n2cc(-c3ncnc4c3ccn4CO)cn2)CN(S(=O)(=O)C2CC2)C1.O=S(=O)(Cl)C1CC1.[Li+]
• InChI: InChI=1S/C23H31N7O3SSi.C20H27N7OSi.C18H19N7O3S.C3H5ClO2S.CH4.BF4.Li/c1-35(2,3)11-10-33-17-28-9-6-20-21(25-16-26-22(20)28)18-12-27-30(13-18)23(7-8-24)14-29(15-23)34(31,32)19-4-5-19;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;19-5-4-18(9-24(10-18)29(27,28)14-1-2-14)25-8-13(7-22-25)16-15-3-6-23(12-26)17(15)21-11-20-16;4-7(5,6)3-1-2-3;;2-1(3,4)5;/h6,9,12-13,16,19H,4-5,7,10-11,14-15,17H2,1-3H3;4,7,10-11,14,22H,5,8-9,12-13,15H2,1-3H3;3,6-8,11,14,26H,1-2,4,9-10,12H2;3H,1-2H2;1H4;;/q;;;;;-1;+1
• InChIKey: VYQFHMWTEHWIRJ-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 376.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 28
• Rotatable Bonds: 25
• Heavy Atoms: 107
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1587.11
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of lithium;cyclopropanesulfonyl chloride;2-[1-cyclopropylsulfonyl-3-[4-[7-(hydroxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-cyclopropylsulfonyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;methane;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;cyclopropanesulfonyl chloride;2-[1-cyclopropylsulfonyl-3-[4-[7-(hydroxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-cyclopropylsulfonyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;methane;2-[3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;tetrafluoroborate (CID 161435854) is lithium;cyclopropanesulfonyl chloride;2-[1-cyclopropylsulfonyl-3-[4-[7-(hydroxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-cyclopropylsulfonyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;methane;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;cyclopropanesulfonyl chloride;2-[1-cyclopropylsulfonyl-3-[4-[7-(hydroxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-cyclopropylsulfonyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;methane;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;cyclopropanesulfonyl chloride;2-[1-cyclopropylsulfonyl-3-[4-[7-(hydroxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-cyclopropylsulfonyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;methane;2-[3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;tetrafluoroborate is C.C[Si](C)(C)CCOCn1ccc2c(-c3cnn(C4(CC#N)CN(S(=O)(=O)C5CC5)C4)c3)ncnc21.C[Si](C)(C)CCOCn1ccc2c(-c3cnn(C4(CC#N)CNC4)c3)ncnc21.F[B-](F)(F)F.N#CCC1(n2cc(-c3ncnc4c3ccn4CO)cn2)CN(S(=O)(=O)C2CC2)C1.O=S(=O)(Cl)C1CC1.[Li+].

What is the InChIKey of lithium;cyclopropanesulfonyl chloride;2-[1-cyclopropylsulfonyl-3-[4-[7-(hydroxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-cyclopropylsulfonyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;methane;2-[3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;tetrafluoroborate?

The InChIKey is VYQFHMWTEHWIRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N7O3SSi.C20H27N7OSi.C18H19N7O3S.C3H5ClO2S.CH4.BF4.Li/c1-35(2,3)11-10-33-17-28-9-6-20-21(25-16-26-22(20)28)18-12-27-30(13-18)23(7-8-24)14-29(15-23)34(31,32)19-4-5-19;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;19-5-4-18(9-24(10-18)29(27,28)14-1-2-14)25-8-13(7-22-25)16-15-3-6-23(12-26)17(15)21-11-20-16;4-7(5,6)3-1-2-3;;2-1(3,4)5;/h6,9,12-13,16,19H,4-5,7,10-11,14-15,17H2,1-3H3;4,7,10-11,14,22H,5,8-9,12-13,15H2,1-3H3;3,6-8,11,14,26H,1-2,4,9-10,12H2;3H,1-2H2;1H4;;/q;;;;;-1;+1.

What are the key properties of lithium;cyclopropanesulfonyl chloride;2-[1-cyclopropylsulfonyl-3-[4-[7-(hydroxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-cyclopropylsulfonyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;methane;2-[3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;tetrafluoroborate?

lithium;cyclopropanesulfonyl chloride;2-[1-cyclopropylsulfonyl-3-[4-[7-(hydroxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-cyclopropylsulfonyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;methane;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 1587.11 g/mol, XLogP of 6.16, 25 rotatable bonds, 2 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;cyclopropanesulfonyl chloride;2-[1-cyclopropylsulfonyl-3-[4-[7-(hydroxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;2-[1-cyclopropylsulfonyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;methane;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 161435854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).