tert-butyl 4-[2-[2-[2,2,2-trifluoro-1-[4-[4-morpholin-4-yl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]anilino]ethyl]-4-pyridinyl]ethyl]piperazine-1-carboxylate

C40H55F3N8O4Si — CID 171431648

IUPACtert-butyl 4-[2-[2-[2,2,2-trifluoro-1-[4-[4-morpholin-4-yl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]anilino]ethyl]-4-pyridinyl]ethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCc2ccnc(C(Nc3ccc(-c4cc5c(N6CCOCC6)ncnc5n4COCC[Si](C)(C)C)cc3)C(F)(F)F)c2)CC1
InChIInChI=1S/C40H55F3N8O4Si/c1-39(2,3)55-38(52)50-17-15-48(16-18-50)14-12-29-11-13-44-33(25-29)35(40(41,42)43)47-31-9-7-30(8-10-31)34-26-32-36(49-19-21-53-22-20-49)45-27-46-37(32)51(34)28-54-23-24-56(4,5)6/h7-11,13,25-27,35,47H,12,14-24,28H2,1-6H3
InChIKeyCEDXXTOKTFYXBX-UHFFFAOYSA-N
MW797.01 g/mol
LogP7.45
Rot. Bonds13

About tert-butyl 4-[2-[2-[2,2,2-trifluoro-1-[4-[4-morpholin-4-yl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]anilino]ethyl]-4-pyridinyl]ethyl]piperazine-1-carboxylate

tert-butyl 4-[2-[2-[2,2,2-trifluoro-1-[4-[4-morpholin-4-yl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]anilino]ethyl]-4-pyridinyl]ethyl]piperazine-1-carboxylate (PubChem CID 171431648) has the molecular formula C40H55F3N8O4Si and a molecular weight of 797.01 g/mol. Its IUPAC name is tert-butyl 4-[2-[2-[2,2,2-trifluoro-1-[4-[4-morpholin-4-yl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]anilino]ethyl]-4-pyridinyl]ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-[2-[2,2,2-trifluoro-1-[4-[4-morpholin-4-yl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]anilino]ethyl]-4-pyridinyl]ethyl]piperazine-1-carboxylate
PubChem CID171431648
Molecular FormulaC40H55F3N8O4Si
Molecular Weight797.01 g/mol
Exact Mass796.41
IUPAC Nametert-butyl 4-[2-[2-[2,2,2-trifluoro-1-[4-[4-morpholin-4-yl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]anilino]ethyl]-4-pyridinyl]ethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CCc2ccnc(C(Nc3ccc(-c4cc5c(N6CCOCC6)ncnc5n4COCC[Si](C)(C)C)cc3)C(F)(F)F)c2)CC1
InChIInChI=1S/C40H55F3N8O4Si/c1-39(2,3)55-38(52)50-17-15-48(16-18-50)14-12-29-11-13-44-33(25-29)35(40(41,42)43)47-31-9-7-30(8-10-31)34-26-32-36(49-19-21-53-22-20-49)45-27-46-37(32)51(34)28-54-23-24-56(4,5)6/h7-11,13,25-27,35,47H,12,14-24,28H2,1-6H3
InChIKeyCEDXXTOKTFYXBX-UHFFFAOYSA-N
XLogP7.45
TPSA110.11 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500797.01
LogP ≤ 57.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze tert-butyl 4-[2-[2-[2,2,2-trifluoro-1-[4-[4-morpholin-4-yl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]anilino]ethyl]-4-pyridinyl]ethyl]piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-[2-[2,2,2-trifluoro-1-[4-[4-morpholin-4-yl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]anilino]ethyl]-4-pyridinyl]ethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-[2-[2,2,2-trifluoro-1-[4-[4-morpholin-4-yl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]anilino]ethyl]-4-pyridinyl]ethyl]piperazine-1-carboxylate (CID 171431648) is tert-butyl 4-[2-[2-[2,2,2-trifluoro-1-[4-[4-morpholin-4-yl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]anilino]ethyl]-4-pyridinyl]ethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-[2-[2,2,2-trifluoro-1-[4-[4-morpholin-4-yl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]anilino]ethyl]-4-pyridinyl]ethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-[2-[2,2,2-trifluoro-1-[4-[4-morpholin-4-yl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]anilino]ethyl]-4-pyridinyl]ethyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(CCc2ccnc(C(Nc3ccc(-c4cc5c(N6CCOCC6)ncnc5n4COCC[Si](C)(C)C)cc3)C(F)(F)F)c2)CC1.
What is the InChIKey of tert-butyl 4-[2-[2-[2,2,2-trifluoro-1-[4-[4-morpholin-4-yl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]anilino]ethyl]-4-pyridinyl]ethyl]piperazine-1-carboxylate?
The InChIKey is CEDXXTOKTFYXBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H55F3N8O4Si/c1-39(2,3)55-38(52)50-17-15-48(16-18-50)14-12-29-11-13-44-33(25-29)35(40(41,42)43)47-31-9-7-30(8-10-31)34-26-32-36(49-19-21-53-22-20-49)45-27-46-37(32)51(34)28-54-23-24-56(4,5)6/h7-11,13,25-27,35,47H,12,14-24,28H2,1-6H3.
What are the key properties of tert-butyl 4-[2-[2-[2,2,2-trifluoro-1-[4-[4-morpholin-4-yl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]anilino]ethyl]-4-pyridinyl]ethyl]piperazine-1-carboxylate?
tert-butyl 4-[2-[2-[2,2,2-trifluoro-1-[4-[4-morpholin-4-yl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]anilino]ethyl]-4-pyridinyl]ethyl]piperazine-1-carboxylate has a molecular weight of 797.01 g/mol, XLogP of 7.45, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-[2-[2,2,2-trifluoro-1-[4-[4-morpholin-4-yl-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-6-yl]anilino]ethyl]-4-pyridinyl]ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 171431648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).