tert-butyl 4-[1-[4-[[4-(2-dimethylphosphorylanilino)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-ethyl-5-(2-hydroxypropan-2-yl)phenyl]piperidin-4-yl]piperazine-1-carboxylate

C45H69N8O5PSi — CID 172541270

About tert-butyl 4-[1-[4-[[4-(2-dimethylphosphorylanilino)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-ethyl-5-(2-hydroxypropan-2-yl)phenyl]piperidin-4-yl]piperazine-1-carboxylate

tert-butyl 4-[1-[4-[[4-(2-dimethylphosphorylanilino)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-ethyl-5-(2-hydroxypropan-2-yl)phenyl]piperidin-4-yl]piperazine-1-carboxylate (PubChem CID 172541270) has the molecular formula C45H69N8O5PSi and a molecular weight of 861.16 g/mol. Its IUPAC name is tert-butyl 4-[1-[4-[[4-(2-dimethylphosphorylanilino)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-ethyl-5-(2-hydroxypropan-2-yl)phenyl]piperidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[1-[4-[[4-(2-dimethylphosphorylanilino)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-ethyl-5-(2-hydroxypropan-2-yl)phenyl]piperidin-4-yl]piperazine-1-carboxylate
• PubChem CID: 172541270
• Molecular Formula: C45H69N8O5PSi
• Molecular Weight: 861.16 g/mol
• Exact Mass: 860.49
• IUPAC Name: tert-butyl 4-[1-[4-[[4-(2-dimethylphosphorylanilino)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-ethyl-5-(2-hydroxypropan-2-yl)phenyl]piperidin-4-yl]piperazine-1-carboxylate
• SMILES: CCc1cc(Nc2nc(Nc3ccccc3P(C)(C)=O)c3ccn(COCC[Si](C)(C)C)c3n2)c(C(C)(C)O)cc1N1CCC(N2CCN(C(=O)OC(C)(C)C)CC2)CC1
• InChI: InChI=1S/C45H69N8O5PSi/c1-12-32-29-37(35(45(5,6)55)30-38(32)51-20-17-33(18-21-51)50-23-25-52(26-24-50)43(54)58-44(2,3)4)47-42-48-40(46-36-15-13-14-16-39(36)59(7,8)56)34-19-22-53(41(34)49-42)31-57-27-28-60(9,10)11/h13-16,19,22,29-30,33,55H,12,17-18,20-21,23-28,31H2,1-11H3,(H2,46,47,48,49)
• InChIKey: OFOZLLLAWWRNEE-UHFFFAOYSA-N
• XLogP: 8.79
• TPSA: 137.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	861.16
LogP ≤ 5	8.79
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[1-[4-[[4-(2-dimethylphosphorylanilino)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-ethyl-5-(2-hydroxypropan-2-yl)phenyl]piperidin-4-yl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[1-[4-[[4-(2-dimethylphosphorylanilino)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-ethyl-5-(2-hydroxypropan-2-yl)phenyl]piperidin-4-yl]piperazine-1-carboxylate (CID 172541270) is tert-butyl 4-[1-[4-[[4-(2-dimethylphosphorylanilino)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-ethyl-5-(2-hydroxypropan-2-yl)phenyl]piperidin-4-yl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[1-[4-[[4-(2-dimethylphosphorylanilino)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-ethyl-5-(2-hydroxypropan-2-yl)phenyl]piperidin-4-yl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[1-[4-[[4-(2-dimethylphosphorylanilino)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-ethyl-5-(2-hydroxypropan-2-yl)phenyl]piperidin-4-yl]piperazine-1-carboxylate is CCc1cc(Nc2nc(Nc3ccccc3P(C)(C)=O)c3ccn(COCC[Si](C)(C)C)c3n2)c(C(C)(C)O)cc1N1CCC(N2CCN(C(=O)OC(C)(C)C)CC2)CC1.

What is the InChIKey of tert-butyl 4-[1-[4-[[4-(2-dimethylphosphorylanilino)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-ethyl-5-(2-hydroxypropan-2-yl)phenyl]piperidin-4-yl]piperazine-1-carboxylate?

The InChIKey is OFOZLLLAWWRNEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H69N8O5PSi/c1-12-32-29-37(35(45(5,6)55)30-38(32)51-20-17-33(18-21-51)50-23-25-52(26-24-50)43(54)58-44(2,3)4)47-42-48-40(46-36-15-13-14-16-39(36)59(7,8)56)34-19-22-53(41(34)49-42)31-57-27-28-60(9,10)11/h13-16,19,22,29-30,33,55H,12,17-18,20-21,23-28,31H2,1-11H3,(H2,46,47,48,49).

What are the key properties of tert-butyl 4-[1-[4-[[4-(2-dimethylphosphorylanilino)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-ethyl-5-(2-hydroxypropan-2-yl)phenyl]piperidin-4-yl]piperazine-1-carboxylate?

tert-butyl 4-[1-[4-[[4-(2-dimethylphosphorylanilino)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-ethyl-5-(2-hydroxypropan-2-yl)phenyl]piperidin-4-yl]piperazine-1-carboxylate has a molecular weight of 861.16 g/mol, XLogP of 8.79, 14 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[1-[4-[[4-(2-dimethylphosphorylanilino)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]-2-ethyl-5-(2-hydroxypropan-2-yl)phenyl]piperidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 172541270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).