4-piperidin-4-yl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]butanenitrile

C24H35N7OSi — CID 67054934

IUPAC4-piperidin-4-yl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]butanenitrile
SMILESC[Si](C)(C)CCOCn1ccc2c(-c3cnn(C(CC#N)CC4CCNCC4)c3)ncnc21
InChIInChI=1S/C24H35N7OSi/c1-33(2,3)13-12-32-18-30-11-7-22-23(27-17-28-24(22)30)20-15-29-31(16-20)21(4-8-25)14-19-5-9-26-10-6-19/h7,11,15-17,19,21,26H,4-6,9-10,12-14,18H2,1-3H3
InChIKeyBBQQBRQCTNHYOC-UHFFFAOYSA-N
MW465.68 g/mol
LogP4.45
Rot. Bonds10

About 4-piperidin-4-yl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]butanenitrile

4-piperidin-4-yl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]butanenitrile (PubChem CID 67054934) has the molecular formula C24H35N7OSi and a molecular weight of 465.68 g/mol. Its IUPAC name is 4-piperidin-4-yl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]butanenitrile.

Molecular Properties

Compound Name4-piperidin-4-yl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]butanenitrile
PubChem CID67054934
Molecular FormulaC24H35N7OSi
Molecular Weight465.68 g/mol
Exact Mass465.27
IUPAC Name4-piperidin-4-yl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]butanenitrile
SMILESC[Si](C)(C)CCOCn1ccc2c(-c3cnn(C(CC#N)CC4CCNCC4)c3)ncnc21
InChIInChI=1S/C24H35N7OSi/c1-33(2,3)13-12-32-18-30-11-7-22-23(27-17-28-24(22)30)20-15-29-31(16-20)21(4-8-25)14-19-5-9-26-10-6-19/h7,11,15-17,19,21,26H,4-6,9-10,12-14,18H2,1-3H3
InChIKeyBBQQBRQCTNHYOC-UHFFFAOYSA-N
XLogP4.45
TPSA93.58 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.68
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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Related Compounds

Ruxolitinib
CID 25126798
Deuruxolitinib
CID 72704611
(3S)-3-cyclopentyl-3-[4-(2-{[4-(piperidin-4-yl)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]propanenitrile
CID 155570095
(3R)-3-cyclopentyl-3-[4-(2-{[4-(piperidin-4-yl)phenyl]amino}-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl]propanenitrile
CID 155570096
Incb 18424
CID 50878566
N-[2-(4-Methoxypiperidin-1-Yl)pyrimidin-4-Yl]-1-(Propan-2-Yl)-2-(1h-Pyrazol-4-Yl)-1h-Pyrrolo[3,2-C]pyridin-6-Amine
CID 86278566
3-cyclopentyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1-pyrazolyl]propanenitrile
CID 17754772
3-cyclopentyl-3-[4-[2-(4-piperidin-4-ylanilino)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile
CID 162669782
US9670208, Example 115
CID 118216704
3-(1-methyl-1H-pyrazol-4-yl)-N-phenyl-5-(piperidin-3-yl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 24815996
3-(1-methyl-1H-pyrazol-4-yl)-5-(piperidin-3-yl)-N-(pyridin-2-yl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 24824518
4-ethyl-6-[5-[1-(2-methylpropyl)pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-amine
CID 25165961

Frequently Asked Questions

What is the IUPAC name of 4-piperidin-4-yl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]butanenitrile?
The IUPAC name of 4-piperidin-4-yl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]butanenitrile (CID 67054934) is 4-piperidin-4-yl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]butanenitrile.
What is the SMILES notation for 4-piperidin-4-yl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]butanenitrile?
The canonical SMILES for 4-piperidin-4-yl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]butanenitrile is C[Si](C)(C)CCOCn1ccc2c(-c3cnn(C(CC#N)CC4CCNCC4)c3)ncnc21.
What is the InChIKey of 4-piperidin-4-yl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]butanenitrile?
The InChIKey is BBQQBRQCTNHYOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N7OSi/c1-33(2,3)13-12-32-18-30-11-7-22-23(27-17-28-24(22)30)20-15-29-31(16-20)21(4-8-25)14-19-5-9-26-10-6-19/h7,11,15-17,19,21,26H,4-6,9-10,12-14,18H2,1-3H3.
What are the key properties of 4-piperidin-4-yl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]butanenitrile?
4-piperidin-4-yl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]butanenitrile has a molecular weight of 465.68 g/mol, XLogP of 4.45, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-piperidin-4-yl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]butanenitrile is sourced from PubChem (CID 67054934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).