4-[3-(cyanomethyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-1-yl]-N-propan-2-ylbenzamide

C30H38N8O2Si — CID 71143549

IUPAC4-[3-(cyanomethyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-1-yl]-N-propan-2-ylbenzamide
SMILESCC(C)NC(=O)c1ccc(N2CC(CC#N)(n3cc(-c4ncnc5c4ccn5COCC[Si](C)(C)C)cn3)C2)cc1
InChIInChI=1S/C30H38N8O2Si/c1-22(2)35-29(39)23-6-8-25(9-7-23)37-18-30(19-37,11-12-31)38-17-24(16-34-38)27-26-10-13-36(28(26)33-20-32-27)21-40-14-15-41(3,4)5/h6-10,13,16-17,20,22H,11,14-15,18-19,21H2,1-5H3,(H,35,39)
InChIKeyVEIWIVAPGPKSMB-UHFFFAOYSA-N
MW570.77 g/mol
LogP4.87
Rot. Bonds11

About 4-[3-(cyanomethyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-1-yl]-N-propan-2-ylbenzamide

4-[3-(cyanomethyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-1-yl]-N-propan-2-ylbenzamide (PubChem CID 71143549) has the molecular formula C30H38N8O2Si and a molecular weight of 570.77 g/mol. Its IUPAC name is 4-[3-(cyanomethyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-1-yl]-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name4-[3-(cyanomethyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-1-yl]-N-propan-2-ylbenzamide
PubChem CID71143549
Molecular FormulaC30H38N8O2Si
Molecular Weight570.77 g/mol
Exact Mass570.29
IUPAC Name4-[3-(cyanomethyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-1-yl]-N-propan-2-ylbenzamide
SMILESCC(C)NC(=O)c1ccc(N2CC(CC#N)(n3cc(-c4ncnc5c4ccn5COCC[Si](C)(C)C)cn3)C2)cc1
InChIInChI=1S/C30H38N8O2Si/c1-22(2)35-29(39)23-6-8-25(9-7-23)37-18-30(19-37,11-12-31)38-17-24(16-34-38)27-26-10-13-36(28(26)33-20-32-27)21-40-14-15-41(3,4)5/h6-10,13,16-17,20,22H,11,14-15,18-19,21H2,1-5H3,(H,35,39)
InChIKeyVEIWIVAPGPKSMB-UHFFFAOYSA-N
XLogP4.87
TPSA113.89 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.77
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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 4-[3-(cyanomethyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-1-yl]-N-propan-2-ylbenzamide?
The IUPAC name of 4-[3-(cyanomethyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-1-yl]-N-propan-2-ylbenzamide (CID 71143549) is 4-[3-(cyanomethyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-1-yl]-N-propan-2-ylbenzamide.
What is the SMILES notation for 4-[3-(cyanomethyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-1-yl]-N-propan-2-ylbenzamide?
The canonical SMILES for 4-[3-(cyanomethyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-1-yl]-N-propan-2-ylbenzamide is CC(C)NC(=O)c1ccc(N2CC(CC#N)(n3cc(-c4ncnc5c4ccn5COCC[Si](C)(C)C)cn3)C2)cc1.
What is the InChIKey of 4-[3-(cyanomethyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-1-yl]-N-propan-2-ylbenzamide?
The InChIKey is VEIWIVAPGPKSMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N8O2Si/c1-22(2)35-29(39)23-6-8-25(9-7-23)37-18-30(19-37,11-12-31)38-17-24(16-34-38)27-26-10-13-36(28(26)33-20-32-27)21-40-14-15-41(3,4)5/h6-10,13,16-17,20,22H,11,14-15,18-19,21H2,1-5H3,(H,35,39).
What are the key properties of 4-[3-(cyanomethyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-1-yl]-N-propan-2-ylbenzamide?
4-[3-(cyanomethyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-1-yl]-N-propan-2-ylbenzamide has a molecular weight of 570.77 g/mol, XLogP of 4.87, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(cyanomethyl)-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-1-yl]-N-propan-2-ylbenzamide is sourced from PubChem (CID 71143549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).