tert-butyl 3-[2-chloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-4-fluoro-2H-pyridine-1-carboxylate

C22H30ClFN4O4Si — CID 175776235

IUPACtert-butyl 3-[2-chloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-4-fluoro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C=CC(F)=C(Oc2nc(Cl)nc3c2ccn3COCC[Si](C)(C)C)C1
InChIInChI=1S/C22H30ClFN4O4Si/c1-22(2,3)32-21(29)27-10-8-16(24)17(13-27)31-19-15-7-9-28(18(15)25-20(23)26-19)14-30-11-12-33(4,5)6/h7-10H,11-14H2,1-6H3
InChIKeyNJSDSCOBALQYMN-UHFFFAOYSA-N
MW497.04 g/mol
LogP5.72
Rot. Bonds7

About tert-butyl 3-[2-chloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-4-fluoro-2H-pyridine-1-carboxylate

tert-butyl 3-[2-chloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-4-fluoro-2H-pyridine-1-carboxylate (PubChem CID 175776235) has the molecular formula C22H30ClFN4O4Si and a molecular weight of 497.04 g/mol. Its IUPAC name is tert-butyl 3-[2-chloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-4-fluoro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-chloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-4-fluoro-2H-pyridine-1-carboxylate
PubChem CID175776235
Molecular FormulaC22H30ClFN4O4Si
Molecular Weight497.04 g/mol
Exact Mass496.17
IUPAC Nametert-butyl 3-[2-chloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-4-fluoro-2H-pyridine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C=CC(F)=C(Oc2nc(Cl)nc3c2ccn3COCC[Si](C)(C)C)C1
InChIInChI=1S/C22H30ClFN4O4Si/c1-22(2,3)32-21(29)27-10-8-16(24)17(13-27)31-19-15-7-9-28(18(15)25-20(23)26-19)14-30-11-12-33(4,5)6/h7-10H,11-14H2,1-6H3
InChIKeyNJSDSCOBALQYMN-UHFFFAOYSA-N
XLogP5.72
TPSA78.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.04
LogP ≤ 55.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl 3-[2-chloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-4-fluoro-2H-pyridine-1-carboxylate with MolForge

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Related Compounds

2-[(2-Chloro-5-fluoro-4-methoxypyrrolo[2,3-d]pyrimidin-7-yl)methoxy]ethyl-trimethylsilane
CID 140943514
tert-butyl (3R,4R)-3-[2-chloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-4-fluoropiperidine-1-carboxylate
CID 142755109
tert-butyl (3R,4S)-3-[2-chloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-4-fluoropiperidine-1-carboxylate
CID 142755113
tert-butyl (3R,4S)-3-[(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]-4-fluoropiperidine-1-carboxylate
CID 142755124
(3R,4S)-3-[(2-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-yl)oxy]-4-fluoropiperidine-1-carboxylic acid
CID 155144299
Tert-butyl 3-[4-methoxy-5-(trifluoromethyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]pyrrolidine-1-carboxylate
CID 172558341
Tert-butyl 3-[4-methoxy-5-(trifluoromethyl)-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-2-yl]-2,5-dihydropyrrole-1-carboxylate
CID 172558343
tert-butyl (3S,4R)-3-[2,5-dichloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-4-fluoropyrrolidine-1-carboxylate
CID 172742099
2-[[2-Chloro-4-(1-fluoroazetidin-3-yl)oxypyrrolo[2,3-d]pyrimidin-7-yl]methoxy]ethyl-trimethylsilane
CID 173620777
Tert-butyl 3-[2-chloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-4-fluoropiperidine-1-carboxylate
CID 173887781
(3R,4S)-3-[2-chloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-4-fluoropiperidine-1-carboxylic acid
CID 173887782
2-Tert-butyl-3-[2-chloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-4-fluoropiperidine-1-carboxylic acid
CID 173887783

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-chloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-4-fluoro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 3-[2-chloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-4-fluoro-2H-pyridine-1-carboxylate (CID 175776235) is tert-butyl 3-[2-chloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-4-fluoro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-chloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-4-fluoro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[2-chloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-4-fluoro-2H-pyridine-1-carboxylate is CC(C)(C)OC(=O)N1C=CC(F)=C(Oc2nc(Cl)nc3c2ccn3COCC[Si](C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[2-chloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-4-fluoro-2H-pyridine-1-carboxylate?
The InChIKey is NJSDSCOBALQYMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30ClFN4O4Si/c1-22(2,3)32-21(29)27-10-8-16(24)17(13-27)31-19-15-7-9-28(18(15)25-20(23)26-19)14-30-11-12-33(4,5)6/h7-10H,11-14H2,1-6H3.
What are the key properties of tert-butyl 3-[2-chloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-4-fluoro-2H-pyridine-1-carboxylate?
tert-butyl 3-[2-chloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-4-fluoro-2H-pyridine-1-carboxylate has a molecular weight of 497.04 g/mol, XLogP of 5.72, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-chloro-7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]oxy-4-fluoro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 175776235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).