tert-butyl (3S,4R)-4-fluoro-3-[2-[[1-[(3R)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]amino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxypiperidine-1-carboxylate

C30H47FN8O4Si — CID 156807340

About tert-butyl (3S,4R)-4-fluoro-3-[2-[[1-[(3R)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]amino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxypiperidine-1-carboxylate

tert-butyl (3S,4R)-4-fluoro-3-[2-[[1-[(3R)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]amino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxypiperidine-1-carboxylate (PubChem CID 156807340) has the molecular formula C30H47FN8O4Si and a molecular weight of 630.84 g/mol. Its IUPAC name is tert-butyl (3S,4R)-4-fluoro-3-[2-[[1-[(3R)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]amino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxypiperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3S,4R)-4-fluoro-3-[2-[[1-[(3R)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]amino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxypiperidine-1-carboxylate
• PubChem CID: 156807340
• Molecular Formula: C30H47FN8O4Si
• Molecular Weight: 630.84 g/mol
• Exact Mass: 630.35
• IUPAC Name: tert-butyl (3S,4R)-4-fluoro-3-[2-[[1-[(3R)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]amino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxypiperidine-1-carboxylate
• SMILES: CN1CC[C@@H](n2cc(Nc3nc(O[C@H]4CN(C(=O)OC(C)(C)C)CC[C@H]4F)c4ccn(COCC[Si](C)(C)C)c4n3)cn2)C1
• InChI: InChI=1S/C30H47FN8O4Si/c1-30(2,3)43-29(40)37-13-10-24(31)25(19-37)42-27-23-9-12-38(20-41-14-15-44(5,6)7)26(23)34-28(35-27)33-21-16-32-39(17-21)22-8-11-36(4)18-22/h9,12,16-17,22,24-25H,8,10-11,13-15,18-20H2,1-7H3,(H,33,34,35)/t22-,24-,25+/m1/s1
• InChIKey: UNXKDLALLPTIFX-GPXOXTDOSA-N
• XLogP: 5.29
• TPSA: 111.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	630.84
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

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 tert-butyl (3S,4R)-4-fluoro-3-[2-[[1-[(3R)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]amino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxypiperidine-1-carboxylate?

The IUPAC name of tert-butyl (3S,4R)-4-fluoro-3-[2-[[1-[(3R)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]amino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxypiperidine-1-carboxylate (CID 156807340) is tert-butyl (3S,4R)-4-fluoro-3-[2-[[1-[(3R)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]amino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxypiperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3S,4R)-4-fluoro-3-[2-[[1-[(3R)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]amino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxypiperidine-1-carboxylate?

The canonical SMILES for tert-butyl (3S,4R)-4-fluoro-3-[2-[[1-[(3R)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]amino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxypiperidine-1-carboxylate is CN1CC[C@@H](n2cc(Nc3nc(O[C@H]4CN(C(=O)OC(C)(C)C)CC[C@H]4F)c4ccn(COCC[Si](C)(C)C)c4n3)cn2)C1.

What is the InChIKey of tert-butyl (3S,4R)-4-fluoro-3-[2-[[1-[(3R)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]amino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxypiperidine-1-carboxylate?

The InChIKey is UNXKDLALLPTIFX-GPXOXTDOSA-N. The full InChI is InChI=1S/C30H47FN8O4Si/c1-30(2,3)43-29(40)37-13-10-24(31)25(19-37)42-27-23-9-12-38(20-41-14-15-44(5,6)7)26(23)34-28(35-27)33-21-16-32-39(17-21)22-8-11-36(4)18-22/h9,12,16-17,22,24-25H,8,10-11,13-15,18-20H2,1-7H3,(H,33,34,35)/t22-,24-,25+/m1/s1.

What are the key properties of tert-butyl (3S,4R)-4-fluoro-3-[2-[[1-[(3R)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]amino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxypiperidine-1-carboxylate?

tert-butyl (3S,4R)-4-fluoro-3-[2-[[1-[(3R)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]amino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxypiperidine-1-carboxylate has a molecular weight of 630.84 g/mol, XLogP of 5.29, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S,4R)-4-fluoro-3-[2-[[1-[(3R)-1-methylpyrrolidin-3-yl]pyrazol-4-yl]amino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 156807340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).