tert-butyl (3R,4R)-3-[2-[(1-ethylpyrazol-4-yl)amino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-4-fluoropiperidine-1-carboxylate

C27H42FN7O4Si — CID 142755122

IUPACtert-butyl (3R,4R)-3-[2-[(1-ethylpyrazol-4-yl)amino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-4-fluoropiperidine-1-carboxylate
SMILESCCn1cc(Nc2nc(O[C@@H]3CN(C(=O)OC(C)(C)C)CC[C@H]3F)c3ccn(COCC[Si](C)(C)C)c3n2)cn1
InChIInChI=1S/C27H42FN7O4Si/c1-8-35-16-19(15-29-35)30-25-31-23-20(9-11-34(23)18-37-13-14-40(5,6)7)24(32-25)38-22-17-33(12-10-21(22)28)26(36)39-27(2,3)4/h9,11,15-16,21-22H,8,10,12-14,17-18H2,1-7H3,(H,30,31,32)/t21-,22-/m1/s1
InChIKeyDLKIOIQWPWACKD-FGZHOGPDSA-N
MW575.76 g/mol
LogP5.43
Rot. Bonds10

About tert-butyl (3R,4R)-3-[2-[(1-ethylpyrazol-4-yl)amino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-4-fluoropiperidine-1-carboxylate

tert-butyl (3R,4R)-3-[2-[(1-ethylpyrazol-4-yl)amino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-4-fluoropiperidine-1-carboxylate (PubChem CID 142755122) has the molecular formula C27H42FN7O4Si and a molecular weight of 575.76 g/mol. Its IUPAC name is tert-butyl (3R,4R)-3-[2-[(1-ethylpyrazol-4-yl)amino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-4-fluoropiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R,4R)-3-[2-[(1-ethylpyrazol-4-yl)amino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-4-fluoropiperidine-1-carboxylate
PubChem CID142755122
Molecular FormulaC27H42FN7O4Si
Molecular Weight575.76 g/mol
Exact Mass575.31
IUPAC Nametert-butyl (3R,4R)-3-[2-[(1-ethylpyrazol-4-yl)amino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-4-fluoropiperidine-1-carboxylate
SMILESCCn1cc(Nc2nc(O[C@@H]3CN(C(=O)OC(C)(C)C)CC[C@H]3F)c3ccn(COCC[Si](C)(C)C)c3n2)cn1
InChIInChI=1S/C27H42FN7O4Si/c1-8-35-16-19(15-29-35)30-25-31-23-20(9-11-34(23)18-37-13-14-40(5,6)7)24(32-25)38-22-17-33(12-10-21(22)28)26(36)39-27(2,3)4/h9,11,15-16,21-22H,8,10,12-14,17-18H2,1-7H3,(H,30,31,32)/t21-,22-/m1/s1
InChIKeyDLKIOIQWPWACKD-FGZHOGPDSA-N
XLogP5.43
TPSA108.56 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.76
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze tert-butyl (3R,4R)-3-[2-[(1-ethylpyrazol-4-yl)amino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-4-fluoropiperidine-1-carboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4R)-3-[2-[(1-ethylpyrazol-4-yl)amino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-4-fluoropiperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R,4R)-3-[2-[(1-ethylpyrazol-4-yl)amino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-4-fluoropiperidine-1-carboxylate (CID 142755122) is tert-butyl (3R,4R)-3-[2-[(1-ethylpyrazol-4-yl)amino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-4-fluoropiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R,4R)-3-[2-[(1-ethylpyrazol-4-yl)amino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-4-fluoropiperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R,4R)-3-[2-[(1-ethylpyrazol-4-yl)amino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-4-fluoropiperidine-1-carboxylate is CCn1cc(Nc2nc(O[C@@H]3CN(C(=O)OC(C)(C)C)CC[C@H]3F)c3ccn(COCC[Si](C)(C)C)c3n2)cn1.
What is the InChIKey of tert-butyl (3R,4R)-3-[2-[(1-ethylpyrazol-4-yl)amino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-4-fluoropiperidine-1-carboxylate?
The InChIKey is DLKIOIQWPWACKD-FGZHOGPDSA-N. The full InChI is InChI=1S/C27H42FN7O4Si/c1-8-35-16-19(15-29-35)30-25-31-23-20(9-11-34(23)18-37-13-14-40(5,6)7)24(32-25)38-22-17-33(12-10-21(22)28)26(36)39-27(2,3)4/h9,11,15-16,21-22H,8,10,12-14,17-18H2,1-7H3,(H,30,31,32)/t21-,22-/m1/s1.
What are the key properties of tert-butyl (3R,4R)-3-[2-[(1-ethylpyrazol-4-yl)amino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-4-fluoropiperidine-1-carboxylate?
tert-butyl (3R,4R)-3-[2-[(1-ethylpyrazol-4-yl)amino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-4-fluoropiperidine-1-carboxylate has a molecular weight of 575.76 g/mol, XLogP of 5.43, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4R)-3-[2-[(1-ethylpyrazol-4-yl)amino]-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-4-fluoropiperidine-1-carboxylate is sourced from PubChem (CID 142755122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).