tert-butyl N-[(3R)-1-[5-[4-[4-morpholin-4-yl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]anilino]pyrazin-2-yl]piperidin-3-yl]carbamate

C36H51N9O4Si — CID 172624063

About tert-butyl N-[(3R)-1-[5-[4-[4-morpholin-4-yl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]anilino]pyrazin-2-yl]piperidin-3-yl]carbamate

tert-butyl N-[(3R)-1-[5-[4-[4-morpholin-4-yl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]anilino]pyrazin-2-yl]piperidin-3-yl]carbamate (PubChem CID 172624063) has the molecular formula C36H51N9O4Si and a molecular weight of 701.95 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-[5-[4-[4-morpholin-4-yl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]anilino]pyrazin-2-yl]piperidin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3R)-1-[5-[4-[4-morpholin-4-yl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]anilino]pyrazin-2-yl]piperidin-3-yl]carbamate
• PubChem CID: 172624063
• Molecular Formula: C36H51N9O4Si
• Molecular Weight: 701.95 g/mol
• Exact Mass: 701.38
• IUPAC Name: tert-butyl N-[(3R)-1-[5-[4-[4-morpholin-4-yl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]anilino]pyrazin-2-yl]piperidin-3-yl]carbamate
• SMILES: CC(C)(C)OC(=O)N[C@@H]1CCCN(c2cnc(Nc3ccc(-c4cc5c(N6CCOCC6)ncnc5n4COCC[Si](C)(C)C)cc3)cn2)C1
• InChI: InChI=1S/C36H51N9O4Si/c1-36(2,3)49-35(46)42-28-8-7-13-44(23-28)32-22-37-31(21-38-32)41-27-11-9-26(10-12-27)30-20-29-33(43-14-16-47-17-15-43)39-24-40-34(29)45(30)25-48-18-19-50(4,5)6/h9-12,20-22,24,28H,7-8,13-19,23,25H2,1-6H3,(H,37,41)(H,42,46)/t28-/m1/s1
• InChIKey: QCWXHWSLHKAZFJ-MUUNZHRXSA-N
• XLogP: 6.27
• TPSA: 131.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	701.95
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	2
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'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-[5-[4-[4-morpholin-4-yl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]anilino]pyrazin-2-yl]piperidin-3-yl]carbamate?

The IUPAC name of tert-butyl N-[(3R)-1-[5-[4-[4-morpholin-4-yl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]anilino]pyrazin-2-yl]piperidin-3-yl]carbamate (CID 172624063) is tert-butyl N-[(3R)-1-[5-[4-[4-morpholin-4-yl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]anilino]pyrazin-2-yl]piperidin-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(3R)-1-[5-[4-[4-morpholin-4-yl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]anilino]pyrazin-2-yl]piperidin-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[(3R)-1-[5-[4-[4-morpholin-4-yl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]anilino]pyrazin-2-yl]piperidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@@H]1CCCN(c2cnc(Nc3ccc(-c4cc5c(N6CCOCC6)ncnc5n4COCC[Si](C)(C)C)cc3)cn2)C1.

What is the InChIKey of tert-butyl N-[(3R)-1-[5-[4-[4-morpholin-4-yl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]anilino]pyrazin-2-yl]piperidin-3-yl]carbamate?

The InChIKey is QCWXHWSLHKAZFJ-MUUNZHRXSA-N. The full InChI is InChI=1S/C36H51N9O4Si/c1-36(2,3)49-35(46)42-28-8-7-13-44(23-28)32-22-37-31(21-38-32)41-27-11-9-26(10-12-27)30-20-29-33(43-14-16-47-17-15-43)39-24-40-34(29)45(30)25-48-18-19-50(4,5)6/h9-12,20-22,24,28H,7-8,13-19,23,25H2,1-6H3,(H,37,41)(H,42,46)/t28-/m1/s1.

What are the key properties of tert-butyl N-[(3R)-1-[5-[4-[4-morpholin-4-yl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]anilino]pyrazin-2-yl]piperidin-3-yl]carbamate?

tert-butyl N-[(3R)-1-[5-[4-[4-morpholin-4-yl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]anilino]pyrazin-2-yl]piperidin-3-yl]carbamate has a molecular weight of 701.95 g/mol, XLogP of 6.27, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3R)-1-[5-[4-[4-morpholin-4-yl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]anilino]pyrazin-2-yl]piperidin-3-yl]carbamate is sourced from PubChem (CID 172624063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).