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

C31H46N8O3Si — CID 58431386

IUPACtert-butyl 4-[3-(cyanomethyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-1-yl]-2-methylpiperidine-1-carboxylate
SMILESCC1CC(N2CC(CC#N)(n3cc(-c4ncnc5c4ccn5COCC[Si](C)(C)C)cn3)C2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C31H46N8O3Si/c1-23-16-25(8-13-38(23)29(40)42-30(2,3)4)37-19-31(20-37,10-11-32)39-18-24(17-35-39)27-26-9-12-36(28(26)34-21-33-27)22-41-14-15-43(5,6)7/h9,12,17-18,21,23,25H,8,10,13-16,19-20,22H2,1-7H3
InChIKeyZMPBSGNZJBFLML-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]-2-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]-2-methylpiperidine-1-carboxylate (PubChem CID 58431386) 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]-2-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]-2-methylpiperidine-1-carboxylate
PubChem CID58431386
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]-2-methylpiperidine-1-carboxylate
SMILESCC1CC(N2CC(CC#N)(n3cc(-c4ncnc5c4ccn5COCC[Si](C)(C)C)cn3)C2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C31H46N8O3Si/c1-23-16-25(8-13-38(23)29(40)42-30(2,3)4)37-19-31(20-37,10-11-32)39-18-24(17-35-39)27-26-9-12-36(28(26)34-21-33-27)22-41-14-15-43(5,6)7/h9,12,17-18,21,23,25H,8,10,13-16,19-20,22H2,1-7H3
InChIKeyZMPBSGNZJBFLML-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'}

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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]-2-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]-2-methylpiperidine-1-carboxylate (CID 58431386) is tert-butyl 4-[3-(cyanomethyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-1-yl]-2-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]-2-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]-2-methylpiperidine-1-carboxylate is CC1CC(N2CC(CC#N)(n3cc(-c4ncnc5c4ccn5COCC[Si](C)(C)C)cn3)C2)CCN1C(=O)OC(C)(C)C.
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]-2-methylpiperidine-1-carboxylate?
The InChIKey is ZMPBSGNZJBFLML-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H46N8O3Si/c1-23-16-25(8-13-38(23)29(40)42-30(2,3)4)37-19-31(20-37,10-11-32)39-18-24(17-35-39)27-26-9-12-36(28(26)34-21-33-27)22-41-14-15-43(5,6)7/h9,12,17-18,21,23,25H,8,10,13-16,19-20,22H2,1-7H3.
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]-2-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]-2-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]-2-methylpiperidine-1-carboxylate is sourced from PubChem (CID 58431386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).