tert-butyl (3R)-3-[[5-(2-methylsulfonylpyrimidin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate

C28H42N6O5SSi — CID 155634562

IUPACtert-butyl (3R)-3-[[5-(2-methylsulfonylpyrimidin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](Nc2c(-c3ccnc(S(C)(=O)=O)n3)cnc3c2ccn3COCC[Si](C)(C)C)C1
InChIInChI=1S/C28H42N6O5SSi/c1-28(2,3)39-27(35)33-13-8-9-20(18-33)31-24-21-11-14-34(19-38-15-16-41(5,6)7)25(21)30-17-22(24)23-10-12-29-26(32-23)40(4,36)37/h10-12,14,17,20H,8-9,13,15-16,18-19H2,1-7H3,(H,30,31)/t20-/m1/s1
InChIKeyCDPGDBDRWDETQD-HXUWFJFHSA-N
MW602.83 g/mol
LogP5.02
Rot. Bonds9

About tert-butyl (3R)-3-[[5-(2-methylsulfonylpyrimidin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate

tert-butyl (3R)-3-[[5-(2-methylsulfonylpyrimidin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate (PubChem CID 155634562) has the molecular formula C28H42N6O5SSi and a molecular weight of 602.83 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[5-(2-methylsulfonylpyrimidin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[[5-(2-methylsulfonylpyrimidin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate
PubChem CID155634562
Molecular FormulaC28H42N6O5SSi
Molecular Weight602.83 g/mol
Exact Mass602.27
IUPAC Nametert-butyl (3R)-3-[[5-(2-methylsulfonylpyrimidin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@@H](Nc2c(-c3ccnc(S(C)(=O)=O)n3)cnc3c2ccn3COCC[Si](C)(C)C)C1
InChIInChI=1S/C28H42N6O5SSi/c1-28(2,3)39-27(35)33-13-8-9-20(18-33)31-24-21-11-14-34(19-38-15-16-41(5,6)7)25(21)30-17-22(24)23-10-12-29-26(32-23)40(4,36)37/h10-12,14,17,20H,8-9,13,15-16,18-19H2,1-7H3,(H,30,31)/t20-/m1/s1
InChIKeyCDPGDBDRWDETQD-HXUWFJFHSA-N
XLogP5.02
TPSA128.54 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.83
LogP ≤ 55.02
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'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[5-(2-methylsulfonylpyrimidin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[[5-(2-methylsulfonylpyrimidin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate (CID 155634562) is tert-butyl (3R)-3-[[5-(2-methylsulfonylpyrimidin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[[5-(2-methylsulfonylpyrimidin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[[5-(2-methylsulfonylpyrimidin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@@H](Nc2c(-c3ccnc(S(C)(=O)=O)n3)cnc3c2ccn3COCC[Si](C)(C)C)C1.
What is the InChIKey of tert-butyl (3R)-3-[[5-(2-methylsulfonylpyrimidin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate?
The InChIKey is CDPGDBDRWDETQD-HXUWFJFHSA-N. The full InChI is InChI=1S/C28H42N6O5SSi/c1-28(2,3)39-27(35)33-13-8-9-20(18-33)31-24-21-11-14-34(19-38-15-16-41(5,6)7)25(21)30-17-22(24)23-10-12-29-26(32-23)40(4,36)37/h10-12,14,17,20H,8-9,13,15-16,18-19H2,1-7H3,(H,30,31)/t20-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[[5-(2-methylsulfonylpyrimidin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate?
tert-butyl (3R)-3-[[5-(2-methylsulfonylpyrimidin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate has a molecular weight of 602.83 g/mol, XLogP of 5.02, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[[5-(2-methylsulfonylpyrimidin-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-4-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 155634562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).