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

C31H49FN8O4Si — CID 156807312

About tert-butyl (3S,4R)-4-fluoro-3-[2-[[1-(1-methylpiperidin-4-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-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxypiperidine-1-carboxylate (PubChem CID 156807312) has the molecular formula C31H49FN8O4Si and a molecular weight of 644.87 g/mol. Its IUPAC name is tert-butyl (3S,4R)-4-fluoro-3-[2-[[1-(1-methylpiperidin-4-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-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxypiperidine-1-carboxylate
• PubChem CID: 156807312
• Molecular Formula: C31H49FN8O4Si
• Molecular Weight: 644.87 g/mol
• Exact Mass: 644.36
• IUPAC Name: tert-butyl (3S,4R)-4-fluoro-3-[2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxypiperidine-1-carboxylate
• SMILES: CN1CCC(n2cc(Nc3nc(O[C@H]4CN(C(=O)OC(C)(C)C)CC[C@H]4F)c4ccn(COCC[Si](C)(C)C)c4n3)cn2)CC1
• InChI: InChI=1S/C31H49FN8O4Si/c1-31(2,3)44-30(41)38-15-11-25(32)26(20-38)43-28-24-10-14-39(21-42-16-17-45(5,6)7)27(24)35-29(36-28)34-22-18-33-40(19-22)23-8-12-37(4)13-9-23/h10,14,18-19,23,25-26H,8-9,11-13,15-17,20-21H2,1-7H3,(H,34,35,36)/t25-,26+/m1/s1
• InChIKey: ZZXGWLSAUJHEMF-FTJBHMTQSA-N
• XLogP: 5.68
• TPSA: 111.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	644.87
LogP ≤ 5	5.68
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-(1-methylpiperidin-4-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-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxypiperidine-1-carboxylate (CID 156807312) is tert-butyl (3S,4R)-4-fluoro-3-[2-[[1-(1-methylpiperidin-4-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-(1-methylpiperidin-4-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-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxypiperidine-1-carboxylate is CN1CCC(n2cc(Nc3nc(O[C@H]4CN(C(=O)OC(C)(C)C)CC[C@H]4F)c4ccn(COCC[Si](C)(C)C)c4n3)cn2)CC1.

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

The InChIKey is ZZXGWLSAUJHEMF-FTJBHMTQSA-N. The full InChI is InChI=1S/C31H49FN8O4Si/c1-31(2,3)44-30(41)38-15-11-25(32)26(20-38)43-28-24-10-14-39(21-42-16-17-45(5,6)7)27(24)35-29(36-28)34-22-18-33-40(19-22)23-8-12-37(4)13-9-23/h10,14,18-19,23,25-26H,8-9,11-13,15-17,20-21H2,1-7H3,(H,34,35,36)/t25-,26+/m1/s1.

What are the key properties of tert-butyl (3S,4R)-4-fluoro-3-[2-[[1-(1-methylpiperidin-4-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-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxypiperidine-1-carboxylate has a molecular weight of 644.87 g/mol, XLogP of 5.68, 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-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxypiperidine-1-carboxylate is sourced from PubChem (CID 156807312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).