methyl (2S)-3-[3-fluoro-4-[5-methyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

C28H39FN4O6Si — CID 153461678

About methyl (2S)-3-[3-fluoro-4-[5-methyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate

methyl (2S)-3-[3-fluoro-4-[5-methyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (PubChem CID 153461678) has the molecular formula C28H39FN4O6Si and a molecular weight of 574.73 g/mol. Its IUPAC name is methyl (2S)-3-[3-fluoro-4-[5-methyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

Molecular Properties

• Compound Name: methyl (2S)-3-[3-fluoro-4-[5-methyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• PubChem CID: 153461678
• Molecular Formula: C28H39FN4O6Si
• Molecular Weight: 574.73 g/mol
• Exact Mass: 574.26
• IUPAC Name: methyl (2S)-3-[3-fluoro-4-[5-methyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
• SMILES: COC(=O)[C@H](Cc1ccc(Oc2ncnc3c2c(C)cn3COCC[Si](C)(C)C)c(F)c1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C28H39FN4O6Si/c1-18-15-33(17-37-11-12-40(6,7)8)24-23(18)25(31-16-30-24)38-22-10-9-19(13-20(22)29)14-21(26(34)36-5)32-27(35)39-28(2,3)4/h9-10,13,15-16,21H,11-12,14,17H2,1-8H3,(H,32,35)/t21-/m0/s1
• InChIKey: GGSUABATUAIWMB-NRFANRHFSA-N
• XLogP: 5.59
• TPSA: 113.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.73
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-[3-fluoro-4-[5-methyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The IUPAC name of methyl (2S)-3-[3-fluoro-4-[5-methyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate (CID 153461678) is methyl (2S)-3-[3-fluoro-4-[5-methyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate.

What is the SMILES notation for methyl (2S)-3-[3-fluoro-4-[5-methyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The canonical SMILES for methyl (2S)-3-[3-fluoro-4-[5-methyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is COC(=O)[C@H](Cc1ccc(Oc2ncnc3c2c(C)cn3COCC[Si](C)(C)C)c(F)c1)NC(=O)OC(C)(C)C.

What is the InChIKey of methyl (2S)-3-[3-fluoro-4-[5-methyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

The InChIKey is GGSUABATUAIWMB-NRFANRHFSA-N. The full InChI is InChI=1S/C28H39FN4O6Si/c1-18-15-33(17-37-11-12-40(6,7)8)24-23(18)25(31-16-30-24)38-22-10-9-19(13-20(22)29)14-21(26(34)36-5)32-27(35)39-28(2,3)4/h9-10,13,15-16,21H,11-12,14,17H2,1-8H3,(H,32,35)/t21-/m0/s1.

What are the key properties of methyl (2S)-3-[3-fluoro-4-[5-methyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate?

methyl (2S)-3-[3-fluoro-4-[5-methyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate has a molecular weight of 574.73 g/mol, XLogP of 5.59, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-3-[3-fluoro-4-[5-methyl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxyphenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate is sourced from PubChem (CID 153461678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).