(E)-1-[(1S,2S,4R)-2-[tert-butyl(dimethyl)silyl]oxy-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]but-1-ene-2-sulfonic acid

C30H42N4O4SSi — CID 87076704

About (E)-1-[(1S,2S,4R)-2-[tert-butyl(dimethyl)silyl]oxy-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]but-1-ene-2-sulfonic acid

(E)-1-[(1S,2S,4R)-2-[tert-butyl(dimethyl)silyl]oxy-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]but-1-ene-2-sulfonic acid (PubChem CID 87076704) has the molecular formula C30H42N4O4SSi and a molecular weight of 582.84 g/mol. Its IUPAC name is (E)-1-[(1S,2S,4R)-2-[tert-butyl(dimethyl)silyl]oxy-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]but-1-ene-2-sulfonic acid.

Molecular Properties

• Compound Name: (E)-1-[(1S,2S,4R)-2-[tert-butyl(dimethyl)silyl]oxy-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]but-1-ene-2-sulfonic acid
• PubChem CID: 87076704
• Molecular Formula: C30H42N4O4SSi
• Molecular Weight: 582.84 g/mol
• Exact Mass: 582.27
• IUPAC Name: (E)-1-[(1S,2S,4R)-2-[tert-butyl(dimethyl)silyl]oxy-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]but-1-ene-2-sulfonic acid
• SMILES: CC/C(=C\[C@@H]1C[C@@H](n2ccc3c(N[C@H]4CCc5ccccc54)ncnc32)C[C@@H]1O[Si](C)(C)C(C)(C)C)S(=O)(=O)O
• InChI: InChI=1S/C30H42N4O4SSi/c1-7-23(39(35,36)37)17-21-16-22(18-27(21)38-40(5,6)30(2,3)4)34-15-14-25-28(31-19-32-29(25)34)33-26-13-12-20-10-8-9-11-24(20)26/h8-11,14-15,17,19,21-22,26-27H,7,12-13,16,18H2,1-6H3,(H,31,32,33)(H,35,36,37)/b23-17+/t21-,22+,26-,27-/m0/s1
• InChIKey: QGKDFNCJMXCRSP-VAZYBRQQSA-N
• XLogP: 7.05
• TPSA: 106.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.84
LogP ≤ 5	7.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-1-[(1S,2S,4R)-2-[tert-butyl(dimethyl)silyl]oxy-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]but-1-ene-2-sulfonic acid?

The IUPAC name of (E)-1-[(1S,2S,4R)-2-[tert-butyl(dimethyl)silyl]oxy-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]but-1-ene-2-sulfonic acid (CID 87076704) is (E)-1-[(1S,2S,4R)-2-[tert-butyl(dimethyl)silyl]oxy-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]but-1-ene-2-sulfonic acid.

What is the SMILES notation for (E)-1-[(1S,2S,4R)-2-[tert-butyl(dimethyl)silyl]oxy-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]but-1-ene-2-sulfonic acid?

The canonical SMILES for (E)-1-[(1S,2S,4R)-2-[tert-butyl(dimethyl)silyl]oxy-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]but-1-ene-2-sulfonic acid is CC/C(=C\[C@@H]1C[C@@H](n2ccc3c(N[C@H]4CCc5ccccc54)ncnc32)C[C@@H]1O[Si](C)(C)C(C)(C)C)S(=O)(=O)O.

What is the InChIKey of (E)-1-[(1S,2S,4R)-2-[tert-butyl(dimethyl)silyl]oxy-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]but-1-ene-2-sulfonic acid?

The InChIKey is QGKDFNCJMXCRSP-VAZYBRQQSA-N. The full InChI is InChI=1S/C30H42N4O4SSi/c1-7-23(39(35,36)37)17-21-16-22(18-27(21)38-40(5,6)30(2,3)4)34-15-14-25-28(31-19-32-29(25)34)33-26-13-12-20-10-8-9-11-24(20)26/h8-11,14-15,17,19,21-22,26-27H,7,12-13,16,18H2,1-6H3,(H,31,32,33)(H,35,36,37)/b23-17+/t21-,22+,26-,27-/m0/s1.

What are the key properties of (E)-1-[(1S,2S,4R)-2-[tert-butyl(dimethyl)silyl]oxy-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]but-1-ene-2-sulfonic acid?

(E)-1-[(1S,2S,4R)-2-[tert-butyl(dimethyl)silyl]oxy-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]but-1-ene-2-sulfonic acid has a molecular weight of 582.84 g/mol, XLogP of 7.05, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[(1S,2S,4R)-2-[tert-butyl(dimethyl)silyl]oxy-4-[4-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclopentyl]but-1-ene-2-sulfonic acid is sourced from PubChem (CID 87076704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).