tert-butyl N-[(3R)-1-[[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]methyl]piperidin-3-yl]carbamate

C40H55F3N8O4Si — CID 171431500

IUPACtert-butyl N-[(3R)-1-[[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]methyl]piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCCN(Cc2ccnc(C(Nc3ccc(-c4cc5c(N6CCOCC6)ncnc5n4COCC[Si](C)(C)C)cc3)C(F)(F)F)c2)C1
InChIInChI=1S/C40H55F3N8O4Si/c1-39(2,3)55-38(52)48-31-8-7-15-49(25-31)24-28-13-14-44-33(22-28)35(40(41,42)43)47-30-11-9-29(10-12-30)34-23-32-36(50-16-18-53-19-17-50)45-26-46-37(32)51(34)27-54-20-21-56(4,5)6/h9-14,22-23,26,31,35,47H,7-8,15-21,24-25,27H2,1-6H3,(H,48,52)/t31-,35?/m1/s1
InChIKeyHZECRQRZSBMNFL-ZCODOFFGSA-N
MW797.01 g/mol
LogP7.85
Rot. Bonds13

About tert-butyl N-[(3R)-1-[[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]methyl]piperidin-3-yl]carbamate

tert-butyl N-[(3R)-1-[[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]methyl]piperidin-3-yl]carbamate (PubChem CID 171431500) has the molecular formula C40H55F3N8O4Si and a molecular weight of 797.01 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-[[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]methyl]piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-1-[[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]methyl]piperidin-3-yl]carbamate
PubChem CID171431500
Molecular FormulaC40H55F3N8O4Si
Molecular Weight797.01 g/mol
Exact Mass796.41
IUPAC Nametert-butyl N-[(3R)-1-[[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]methyl]piperidin-3-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1CCCN(Cc2ccnc(C(Nc3ccc(-c4cc5c(N6CCOCC6)ncnc5n4COCC[Si](C)(C)C)cc3)C(F)(F)F)c2)C1
InChIInChI=1S/C40H55F3N8O4Si/c1-39(2,3)55-38(52)48-31-8-7-15-49(25-31)24-28-13-14-44-33(22-28)35(40(41,42)43)47-30-11-9-29(10-12-30)34-23-32-36(50-16-18-53-19-17-50)45-26-46-37(32)51(34)27-54-20-21-56(4,5)6/h9-14,22-23,26,31,35,47H,7-8,15-21,24-25,27H2,1-6H3,(H,48,52)/t31-,35?/m1/s1
InChIKeyHZECRQRZSBMNFL-ZCODOFFGSA-N
XLogP7.85
TPSA118.90 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500797.01
LogP ≤ 57.85
H-Bond Donors ≤ 52
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 N-[(3R)-1-[[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]methyl]piperidin-3-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-[[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]methyl]piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R)-1-[[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]methyl]piperidin-3-yl]carbamate (CID 171431500) is tert-butyl N-[(3R)-1-[[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]methyl]piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R)-1-[[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]methyl]piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-1-[[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]methyl]piperidin-3-yl]carbamate is CC(C)(C)OC(=O)N[C@@H]1CCCN(Cc2ccnc(C(Nc3ccc(-c4cc5c(N6CCOCC6)ncnc5n4COCC[Si](C)(C)C)cc3)C(F)(F)F)c2)C1.
What is the InChIKey of tert-butyl N-[(3R)-1-[[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]methyl]piperidin-3-yl]carbamate?
The InChIKey is HZECRQRZSBMNFL-ZCODOFFGSA-N. The full InChI is InChI=1S/C40H55F3N8O4Si/c1-39(2,3)55-38(52)48-31-8-7-15-49(25-31)24-28-13-14-44-33(22-28)35(40(41,42)43)47-30-11-9-29(10-12-30)34-23-32-36(50-16-18-53-19-17-50)45-26-46-37(32)51(34)27-54-20-21-56(4,5)6/h9-14,22-23,26,31,35,47H,7-8,15-21,24-25,27H2,1-6H3,(H,48,52)/t31-,35?/m1/s1.
What are the key properties of tert-butyl N-[(3R)-1-[[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]methyl]piperidin-3-yl]carbamate?
tert-butyl N-[(3R)-1-[[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]methyl]piperidin-3-yl]carbamate has a molecular weight of 797.01 g/mol, XLogP of 7.85, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-1-[[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]methyl]piperidin-3-yl]carbamate is sourced from PubChem (CID 171431500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).