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

C31H46N8O3Si — CID 58431359

IUPACtert-butyl 4-[3-(cyanomethyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-1-yl]-4-methylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C)(N2CC(CC#N)(n3cc(-c4ncnc5c4ccn5COCC[Si](C)(C)C)cn3)C2)CC1
InChIInChI=1S/C31H46N8O3Si/c1-29(2,3)42-28(40)36-14-10-30(4,11-15-36)38-20-31(21-38,9-12-32)39-19-24(18-35-39)26-25-8-13-37(27(25)34-22-33-26)23-41-16-17-43(5,6)7/h8,13,18-19,22H,9-11,14-17,20-21,23H2,1-7H3
InChIKeyJVQJZSITHVDGFT-UHFFFAOYSA-N
MW606.85 g/mol
LogP5.32
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]-4-methylpiperidine-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]-4-methylpiperidine-1-carboxylate (PubChem CID 58431359) has the molecular formula C31H46N8O3Si and a molecular weight of 606.85 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]-4-methylpiperidine-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]-4-methylpiperidine-1-carboxylate
PubChem CID58431359
Molecular FormulaC31H46N8O3Si
Molecular Weight606.85 g/mol
Exact Mass606.35
IUPAC Nametert-butyl 4-[3-(cyanomethyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-1-yl]-4-methylpiperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(C)(N2CC(CC#N)(n3cc(-c4ncnc5c4ccn5COCC[Si](C)(C)C)cn3)C2)CC1
InChIInChI=1S/C31H46N8O3Si/c1-29(2,3)42-28(40)36-14-10-30(4,11-15-36)38-20-31(21-38,9-12-32)39-19-24(18-35-39)26-25-8-13-37(27(25)34-22-33-26)23-41-16-17-43(5,6)7/h8,13,18-19,22H,9-11,14-17,20-21,23H2,1-7H3
InChIKeyJVQJZSITHVDGFT-UHFFFAOYSA-N
XLogP5.32
TPSA114.33 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.85
LogP ≤ 55.32
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]-4-methylpiperidine-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]-4-methylpiperidine-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]-4-methylpiperidine-1-carboxylate (CID 58431359) is tert-butyl 4-[3-(cyanomethyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-1-yl]-4-methylpiperidine-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]-4-methylpiperidine-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]-4-methylpiperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(C)(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]-4-methylpiperidine-1-carboxylate?
The InChIKey is JVQJZSITHVDGFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46N8O3Si/c1-29(2,3)42-28(40)36-14-10-30(4,11-15-36)38-20-31(21-38,9-12-32)39-19-24(18-35-39)26-25-8-13-37(27(25)34-22-33-26)23-41-16-17-43(5,6)7/h8,13,18-19,22H,9-11,14-17,20-21,23H2,1-7H3.
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]-4-methylpiperidine-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]-4-methylpiperidine-1-carboxylate has a molecular weight of 606.85 g/mol, XLogP of 5.32, 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]-4-methylpiperidine-1-carboxylate is sourced from PubChem (CID 58431359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).