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

C31H43N9O3Si — CID 58431288

IUPACtert-butyl 4-cyano-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(C#N)(N2CC(CC#N)(n3cc(-c4ncnc5c4ccn5COCC[Si](C)(C)C)cn3)C2)CC1
InChIInChI=1S/C31H43N9O3Si/c1-29(2,3)43-28(41)37-13-9-30(19-33,10-14-37)39-20-31(21-39,8-11-32)40-18-24(17-36-40)26-25-7-12-38(27(25)35-22-34-26)23-42-15-16-44(4,5)6/h7,12,17-18,22H,8-10,13-16,20-21,23H2,1-6H3
InChIKeyWANZUOUKLVUUSR-UHFFFAOYSA-N
MW617.83 g/mol
LogP4.82
Rot. Bonds9

About tert-butyl 4-cyano-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-cyano-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 58431288) has the molecular formula C31H43N9O3Si and a molecular weight of 617.83 g/mol. Its IUPAC name is tert-butyl 4-cyano-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-cyano-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 CID58431288
Molecular FormulaC31H43N9O3Si
Molecular Weight617.83 g/mol
Exact Mass617.33
IUPAC Nametert-butyl 4-cyano-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(C#N)(N2CC(CC#N)(n3cc(-c4ncnc5c4ccn5COCC[Si](C)(C)C)cn3)C2)CC1
InChIInChI=1S/C31H43N9O3Si/c1-29(2,3)43-28(41)37-13-9-30(19-33,10-14-37)39-20-31(21-39,8-11-32)40-18-24(17-36-40)26-25-7-12-38(27(25)35-22-34-26)23-42-15-16-44(4,5)6/h7,12,17-18,22H,8-10,13-16,20-21,23H2,1-6H3
InChIKeyWANZUOUKLVUUSR-UHFFFAOYSA-N
XLogP4.82
TPSA138.12 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.83
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-cyano-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-cyano-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 58431288) is tert-butyl 4-cyano-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-cyano-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-cyano-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(C#N)(N2CC(CC#N)(n3cc(-c4ncnc5c4ccn5COCC[Si](C)(C)C)cn3)C2)CC1.
What is the InChIKey of tert-butyl 4-cyano-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 WANZUOUKLVUUSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H43N9O3Si/c1-29(2,3)43-28(41)37-13-9-30(19-33,10-14-37)39-20-31(21-39,8-11-32)40-18-24(17-36-40)26-25-7-12-38(27(25)35-22-34-26)23-42-15-16-44(4,5)6/h7,12,17-18,22H,8-10,13-16,20-21,23H2,1-6H3.
What are the key properties of tert-butyl 4-cyano-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-cyano-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 617.83 g/mol, XLogP of 4.82, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-cyano-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 58431288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).