2,2-bis[3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;hydrochloride

C38H52ClN13O2Si2 — CID 142797343

IUPAC2,2-bis[3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;hydrochloride
SMILESC[Si](C)(C)CCOCn1ccc2c(-c3cnn(C4(C(C#N)C5(n6cc(-c7ncnc8c7ccn8COCC[Si](C)(C)C)cn6)CNC5)CNC4)c3)ncnc21.Cl
InChIInChI=1S/C38H51N13O2Si2.ClH/c1-54(2,3)13-11-52-26-48-9-7-30-33(42-24-44-35(30)48)28-16-46-50(18-28)37(20-40-21-37)32(15-39)38(22-41-23-38)51-19-29(17-47-51)34-31-8-10-49(36(31)45-25-43-34)27-53-12-14-55(4,5)6;/h7-10,16-19,24-25,32,40-41H,11-14,20-23,26-27H2,1-6H3;1H
InChIKeyCAXASYPZBQTUKR-UHFFFAOYSA-N
MW814.55 g/mol
LogP5.39
Rot. Bonds16

About 2,2-bis[3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;hydrochloride

2,2-bis[3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;hydrochloride (PubChem CID 142797343) has the molecular formula C38H52ClN13O2Si2 and a molecular weight of 814.55 g/mol. Its IUPAC name is 2,2-bis[3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;hydrochloride.

Molecular Properties

Compound Name2,2-bis[3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;hydrochloride
PubChem CID142797343
Molecular FormulaC38H52ClN13O2Si2
Molecular Weight814.55 g/mol
Exact Mass813.36
IUPAC Name2,2-bis[3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;hydrochloride
SMILESC[Si](C)(C)CCOCn1ccc2c(-c3cnn(C4(C(C#N)C5(n6cc(-c7ncnc8c7ccn8COCC[Si](C)(C)C)cn6)CNC5)CNC4)c3)ncnc21.Cl
InChIInChI=1S/C38H51N13O2Si2.ClH/c1-54(2,3)13-11-52-26-48-9-7-30-33(42-24-44-35(30)48)28-16-46-50(18-28)37(20-40-21-37)32(15-39)38(22-41-23-38)51-19-29(17-47-51)34-31-8-10-49(36(31)45-25-43-34)27-53-12-14-55(4,5)6;/h7-10,16-19,24-25,32,40-41H,11-14,20-23,26-27H2,1-6H3;1H
InChIKeyCAXASYPZBQTUKR-UHFFFAOYSA-N
XLogP5.39
TPSA163.37 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds16
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500814.55
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

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 2,2-bis[3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;hydrochloride?
The IUPAC name of 2,2-bis[3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;hydrochloride (CID 142797343) is 2,2-bis[3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;hydrochloride.
What is the SMILES notation for 2,2-bis[3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;hydrochloride?
The canonical SMILES for 2,2-bis[3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;hydrochloride is C[Si](C)(C)CCOCn1ccc2c(-c3cnn(C4(C(C#N)C5(n6cc(-c7ncnc8c7ccn8COCC[Si](C)(C)C)cn6)CNC5)CNC4)c3)ncnc21.Cl.
What is the InChIKey of 2,2-bis[3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;hydrochloride?
The InChIKey is CAXASYPZBQTUKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H51N13O2Si2.ClH/c1-54(2,3)13-11-52-26-48-9-7-30-33(42-24-44-35(30)48)28-16-46-50(18-28)37(20-40-21-37)32(15-39)38(22-41-23-38)51-19-29(17-47-51)34-31-8-10-49(36(31)45-25-43-34)27-53-12-14-55(4,5)6;/h7-10,16-19,24-25,32,40-41H,11-14,20-23,26-27H2,1-6H3;1H.
What are the key properties of 2,2-bis[3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;hydrochloride?
2,2-bis[3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;hydrochloride has a molecular weight of 814.55 g/mol, XLogP of 5.39, 16 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis[3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]azetidin-3-yl]acetonitrile;hydrochloride is sourced from PubChem (CID 142797343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).