tert-butyl 4-[3-(cyanomethyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-1-yl]piperidine-1-carboxylate

C30H44N8O3Si — CID 58431327

IUPACtert-butyl 4-[3-(cyanomethyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N2CC(CC#N)(n3cc(-c4ncnc5c4ccn5COCC[Si](C)(C)C)cn3)C2)CC1
InChIInChI=1S/C30H44N8O3Si/c1-29(2,3)41-28(39)35-12-7-24(8-13-35)37-19-30(20-37,10-11-31)38-18-23(17-34-38)26-25-9-14-36(27(25)33-21-32-26)22-40-15-16-42(4,5)6/h9,14,17-18,21,24H,7-8,10,12-13,15-16,19-20,22H2,1-6H3
InChIKeyRULGOXDRRSGTIJ-UHFFFAOYSA-N
MW592.82 g/mol
LogP4.93
Rot. Bonds9

About tert-butyl 4-[3-(cyanomethyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-1-yl]piperidine-1-carboxylate

tert-butyl 4-[3-(cyanomethyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-1-yl]piperidine-1-carboxylate (PubChem CID 58431327) has the molecular formula C30H44N8O3Si and a molecular weight of 592.82 g/mol. Its IUPAC name is tert-butyl 4-[3-(cyanomethyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-1-yl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-(cyanomethyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-1-yl]piperidine-1-carboxylate
PubChem CID58431327
Molecular FormulaC30H44N8O3Si
Molecular Weight592.82 g/mol
Exact Mass592.33
IUPAC Nametert-butyl 4-[3-(cyanomethyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-1-yl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(N2CC(CC#N)(n3cc(-c4ncnc5c4ccn5COCC[Si](C)(C)C)cn3)C2)CC1
InChIInChI=1S/C30H44N8O3Si/c1-29(2,3)41-28(39)35-12-7-24(8-13-35)37-19-30(20-37,10-11-31)38-18-23(17-34-38)26-25-9-14-36(27(25)33-21-32-26)22-40-15-16-42(4,5)6/h9,14,17-18,21,24H,7-8,10,12-13,15-16,19-20,22H2,1-6H3
InChIKeyRULGOXDRRSGTIJ-UHFFFAOYSA-N
XLogP4.93
TPSA114.33 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.82
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze tert-butyl 4-[3-(cyanomethyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-1-yl]piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-(cyanomethyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-1-yl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-(cyanomethyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-1-yl]piperidine-1-carboxylate (CID 58431327) is tert-butyl 4-[3-(cyanomethyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-1-yl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-(cyanomethyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-1-yl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-(cyanomethyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-1-yl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(N2CC(CC#N)(n3cc(-c4ncnc5c4ccn5COCC[Si](C)(C)C)cn3)C2)CC1.
What is the InChIKey of tert-butyl 4-[3-(cyanomethyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-1-yl]piperidine-1-carboxylate?
The InChIKey is RULGOXDRRSGTIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44N8O3Si/c1-29(2,3)41-28(39)35-12-7-24(8-13-35)37-19-30(20-37,10-11-31)38-18-23(17-34-38)26-25-9-14-36(27(25)33-21-32-26)22-40-15-16-42(4,5)6/h9,14,17-18,21,24H,7-8,10,12-13,15-16,19-20,22H2,1-6H3.
What are the key properties of tert-butyl 4-[3-(cyanomethyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-1-yl]piperidine-1-carboxylate?
tert-butyl 4-[3-(cyanomethyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-1-yl]piperidine-1-carboxylate has a molecular weight of 592.82 g/mol, XLogP of 4.93, 9 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-(cyanomethyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-1-yl]piperidine-1-carboxylate is sourced from PubChem (CID 58431327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).