6-bromo-2-oxabicyclo[2.2.1]heptan-3-one;cyclopent-3-ene-1-carboxylic acid;ethane;(E)-3-[(1S,3R)-3-hydroxycyclopentyl]prop-2-enenitrile;3-[(1S,3R)-3-hydroxycyclopentyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;3-[(1S,3R)-3-hydroxycyclopentyl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;2-oxabicyclo[2.2.1]heptan-3-one;prop-2-enenitrile;tetramethylsilane;trimethyl-[2-[[4-(1H-pyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl]silane;hydroiodide

C90H127BrIN19O11Si3 — CID 162111464

About 6-bromo-2-oxabicyclo[2.2.1]heptan-3-one;cyclopent-3-ene-1-carboxylic acid;ethane;(E)-3-[(1S,3R)-3-hydroxycyclopentyl]prop-2-enenitrile;3-[(1S,3R)-3-hydroxycyclopentyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;3-[(1S,3R)-3-hydroxycyclopentyl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;2-oxabicyclo[2.2.1]heptan-3-one;prop-2-enenitrile;tetramethylsilane;trimethyl-[2-[[4-(1H-pyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl]silane;hydroiodide

6-bromo-2-oxabicyclo[2.2.1]heptan-3-one;cyclopent-3-ene-1-carboxylic acid;ethane;(E)-3-[(1S,3R)-3-hydroxycyclopentyl]prop-2-enenitrile;3-[(1S,3R)-3-hydroxycyclopentyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;3-[(1S,3R)-3-hydroxycyclopentyl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;2-oxabicyclo[2.2.1]heptan-3-one;prop-2-enenitrile;tetramethylsilane;trimethyl-[2-[[4-(1H-pyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl]silane;hydroiodide (PubChem CID 162111464) has the molecular formula C90H127BrIN19O11Si3 and a molecular weight of 1942.19 g/mol. Its IUPAC name is 6-bromo-2-oxabicyclo[2.2.1]heptan-3-one;cyclopent-3-ene-1-carboxylic acid;ethane;(E)-3-[(1S,3R)-3-hydroxycyclopentyl]prop-2-enenitrile;3-[(1S,3R)-3-hydroxycyclopentyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;3-[(1S,3R)-3-hydroxycyclopentyl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;2-oxabicyclo[2.2.1]heptan-3-one;prop-2-enenitrile;tetramethylsilane;trimethyl-[2-[[4-(1H-pyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl]silane;hydroiodide.

Molecular Properties

• Compound Name: 6-bromo-2-oxabicyclo[2.2.1]heptan-3-one;cyclopent-3-ene-1-carboxylic acid;ethane;(E)-3-[(1S,3R)-3-hydroxycyclopentyl]prop-2-enenitrile;3-[(1S,3R)-3-hydroxycyclopentyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;3-[(1S,3R)-3-hydroxycyclopentyl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;2-oxabicyclo[2.2.1]heptan-3-one;prop-2-enenitrile;tetramethylsilane;trimethyl-[2-[[4-(1H-pyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl]silane;hydroiodide
• PubChem CID: 162111464
• Molecular Formula: C90H127BrIN19O11Si3
• Molecular Weight: 1942.19 g/mol
• Exact Mass: 1939.75
• IUPAC Name: 6-bromo-2-oxabicyclo[2.2.1]heptan-3-one;cyclopent-3-ene-1-carboxylic acid;ethane;(E)-3-[(1S,3R)-3-hydroxycyclopentyl]prop-2-enenitrile;3-[(1S,3R)-3-hydroxycyclopentyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;3-[(1S,3R)-3-hydroxycyclopentyl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;2-oxabicyclo[2.2.1]heptan-3-one;prop-2-enenitrile;tetramethylsilane;trimethyl-[2-[[4-(1H-pyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl]silane;hydroiodide
• SMILES: C=CC#N.CC.C[Si](C)(C)C.C[Si](C)(C)CCOCn1ccc2c(-c3cn[nH]c3)ncnc21.C[Si](C)(C)CCOCn1ccc2c(-c3cnn(C(CC#N)[C@H]4CC[C@@H](O)C4)c3)ncnc21.I.N#C/C=C/[C@H]1CC[C@@H](O)C1.N#CCC([C@H]1CC[C@@H](O)C1)n1cc(-c2ncnc3[nH]ccc23)cn1.O=C(O)C1CC=CC1.O=C1OC2CC1CC2Br.O=C1OC2CCC1C2
• InChI: InChI=1S/C23H32N6O2Si.C17H18N6O.C15H21N5OSi.C8H11NO.C6H7BrO2.2C6H8O2.C4H12Si.C3H3N.C2H6.HI/c1-32(2,3)11-10-31-16-28-9-7-20-22(25-15-26-23(20)28)18-13-27-29(14-18)21(6-8-24)17-4-5-19(30)12-17;18-5-3-15(11-1-2-13(24)7-11)23-9-12(8-22-23)16-14-4-6-19-17(14)21-10-20-16;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;9-5-1-2-7-3-4-8(10)6-7;7-4-1-3-2-5(4)9-6(3)8;7-6-4-1-2-5(3-4)8-6;7-6(8)5-3-1-2-4-5;1-5(2,3)4;1-2-3-4;1-2;/h7,9,13-15,17,19,21,30H,4-6,10-12,16H2,1-3H3;4,6,8-11,13,15,24H,1-3,7H2,(H,19,20,21);4-5,8-10H,6-7,11H2,1-3H3,(H,18,19);1-2,7-8,10H,3-4,6H2;3-5H,1-2H2;4-5H,1-3H2;1-2,5H,3-4H2,(H,7,8);1-4H3;2H,1H2;1-2H3;1H/b;;;2-1+;;;;;;;/t17-,19+,21?;11-,13+,15?;;7-,8+;;;;;;;/m00.0......./s1
• InChIKey: AZAACPCUMKNJTG-RROCUHJZSA-N
• XLogP: 18.15
• TPSA: 431.52 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 27
• Rotatable Bonds: 21
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1942.19
LogP ≤ 5	18.15
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', '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 6-bromo-2-oxabicyclo[2.2.1]heptan-3-one;cyclopent-3-ene-1-carboxylic acid;ethane;(E)-3-[(1S,3R)-3-hydroxycyclopentyl]prop-2-enenitrile;3-[(1S,3R)-3-hydroxycyclopentyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;3-[(1S,3R)-3-hydroxycyclopentyl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;2-oxabicyclo[2.2.1]heptan-3-one;prop-2-enenitrile;tetramethylsilane;trimethyl-[2-[[4-(1H-pyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl]silane;hydroiodide?

The IUPAC name of 6-bromo-2-oxabicyclo[2.2.1]heptan-3-one;cyclopent-3-ene-1-carboxylic acid;ethane;(E)-3-[(1S,3R)-3-hydroxycyclopentyl]prop-2-enenitrile;3-[(1S,3R)-3-hydroxycyclopentyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;3-[(1S,3R)-3-hydroxycyclopentyl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;2-oxabicyclo[2.2.1]heptan-3-one;prop-2-enenitrile;tetramethylsilane;trimethyl-[2-[[4-(1H-pyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl]silane;hydroiodide (CID 162111464) is 6-bromo-2-oxabicyclo[2.2.1]heptan-3-one;cyclopent-3-ene-1-carboxylic acid;ethane;(E)-3-[(1S,3R)-3-hydroxycyclopentyl]prop-2-enenitrile;3-[(1S,3R)-3-hydroxycyclopentyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;3-[(1S,3R)-3-hydroxycyclopentyl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;2-oxabicyclo[2.2.1]heptan-3-one;prop-2-enenitrile;tetramethylsilane;trimethyl-[2-[[4-(1H-pyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl]silane;hydroiodide.

What is the SMILES notation for 6-bromo-2-oxabicyclo[2.2.1]heptan-3-one;cyclopent-3-ene-1-carboxylic acid;ethane;(E)-3-[(1S,3R)-3-hydroxycyclopentyl]prop-2-enenitrile;3-[(1S,3R)-3-hydroxycyclopentyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;3-[(1S,3R)-3-hydroxycyclopentyl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;2-oxabicyclo[2.2.1]heptan-3-one;prop-2-enenitrile;tetramethylsilane;trimethyl-[2-[[4-(1H-pyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl]silane;hydroiodide?

The canonical SMILES for 6-bromo-2-oxabicyclo[2.2.1]heptan-3-one;cyclopent-3-ene-1-carboxylic acid;ethane;(E)-3-[(1S,3R)-3-hydroxycyclopentyl]prop-2-enenitrile;3-[(1S,3R)-3-hydroxycyclopentyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;3-[(1S,3R)-3-hydroxycyclopentyl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;2-oxabicyclo[2.2.1]heptan-3-one;prop-2-enenitrile;tetramethylsilane;trimethyl-[2-[[4-(1H-pyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl]silane;hydroiodide is C=CC#N.CC.C[Si](C)(C)C.C[Si](C)(C)CCOCn1ccc2c(-c3cn[nH]c3)ncnc21.C[Si](C)(C)CCOCn1ccc2c(-c3cnn(C(CC#N)[C@H]4CC[C@@H](O)C4)c3)ncnc21.I.N#C/C=C/[C@H]1CC[C@@H](O)C1.N#CCC([C@H]1CC[C@@H](O)C1)n1cc(-c2ncnc3[nH]ccc23)cn1.O=C(O)C1CC=CC1.O=C1OC2CC1CC2Br.O=C1OC2CCC1C2.

What is the InChIKey of 6-bromo-2-oxabicyclo[2.2.1]heptan-3-one;cyclopent-3-ene-1-carboxylic acid;ethane;(E)-3-[(1S,3R)-3-hydroxycyclopentyl]prop-2-enenitrile;3-[(1S,3R)-3-hydroxycyclopentyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;3-[(1S,3R)-3-hydroxycyclopentyl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;2-oxabicyclo[2.2.1]heptan-3-one;prop-2-enenitrile;tetramethylsilane;trimethyl-[2-[[4-(1H-pyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl]silane;hydroiodide?

The InChIKey is AZAACPCUMKNJTG-RROCUHJZSA-N. The full InChI is InChI=1S/C23H32N6O2Si.C17H18N6O.C15H21N5OSi.C8H11NO.C6H7BrO2.2C6H8O2.C4H12Si.C3H3N.C2H6.HI/c1-32(2,3)11-10-31-16-28-9-7-20-22(25-15-26-23(20)28)18-13-27-29(14-18)21(6-8-24)17-4-5-19(30)12-17;18-5-3-15(11-1-2-13(24)7-11)23-9-12(8-22-23)16-14-4-6-19-17(14)21-10-20-16;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;9-5-1-2-7-3-4-8(10)6-7;7-4-1-3-2-5(4)9-6(3)8;7-6-4-1-2-5(3-4)8-6;7-6(8)5-3-1-2-4-5;1-5(2,3)4;1-2-3-4;1-2;/h7,9,13-15,17,19,21,30H,4-6,10-12,16H2,1-3H3;4,6,8-11,13,15,24H,1-3,7H2,(H,19,20,21);4-5,8-10H,6-7,11H2,1-3H3,(H,18,19);1-2,7-8,10H,3-4,6H2;3-5H,1-2H2;4-5H,1-3H2;1-2,5H,3-4H2,(H,7,8);1-4H3;2H,1H2;1-2H3;1H/b;;;2-1+;;;;;;;/t17-,19+,21?;11-,13+,15?;;7-,8+;;;;;;;/m00.0......./s1.

What are the key properties of 6-bromo-2-oxabicyclo[2.2.1]heptan-3-one;cyclopent-3-ene-1-carboxylic acid;ethane;(E)-3-[(1S,3R)-3-hydroxycyclopentyl]prop-2-enenitrile;3-[(1S,3R)-3-hydroxycyclopentyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;3-[(1S,3R)-3-hydroxycyclopentyl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;2-oxabicyclo[2.2.1]heptan-3-one;prop-2-enenitrile;tetramethylsilane;trimethyl-[2-[[4-(1H-pyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl]silane;hydroiodide?

6-bromo-2-oxabicyclo[2.2.1]heptan-3-one;cyclopent-3-ene-1-carboxylic acid;ethane;(E)-3-[(1S,3R)-3-hydroxycyclopentyl]prop-2-enenitrile;3-[(1S,3R)-3-hydroxycyclopentyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;3-[(1S,3R)-3-hydroxycyclopentyl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;2-oxabicyclo[2.2.1]heptan-3-one;prop-2-enenitrile;tetramethylsilane;trimethyl-[2-[[4-(1H-pyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl]silane;hydroiodide has a molecular weight of 1942.19 g/mol, XLogP of 18.15, 21 rotatable bonds, 6 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 6-bromo-2-oxabicyclo[2.2.1]heptan-3-one;cyclopent-3-ene-1-carboxylic acid;ethane;(E)-3-[(1S,3R)-3-hydroxycyclopentyl]prop-2-enenitrile;3-[(1S,3R)-3-hydroxycyclopentyl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]propanenitrile;3-[(1S,3R)-3-hydroxycyclopentyl]-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;2-oxabicyclo[2.2.1]heptan-3-one;prop-2-enenitrile;tetramethylsilane;trimethyl-[2-[[4-(1H-pyrazol-4-yl)pyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl]silane;hydroiodide is sourced from PubChem (CID 162111464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).