N,N-dimethyl-3-[3-(1-methylpyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]sulfanylaniline

C25H33N5OSSi — CID 59128668

IUPACN,N-dimethyl-3-[3-(1-methylpyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]sulfanylaniline
SMILESCN(C)c1cccc(Sc2cnc3c(c2)c(-c2cnn(C)c2)cn3COCC[Si](C)(C)C)c1
InChIInChI=1S/C25H33N5OSSi/c1-28(2)20-8-7-9-21(12-20)32-22-13-23-24(19-14-27-29(3)16-19)17-30(25(23)26-15-22)18-31-10-11-33(4,5)6/h7-9,12-17H,10-11,18H2,1-6H3
InChIKeyWKQLVKPYNVJNND-UHFFFAOYSA-N
MW479.73 g/mol
LogP5.97
Rot. Bonds9

About N,N-dimethyl-3-[3-(1-methylpyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]sulfanylaniline

N,N-dimethyl-3-[3-(1-methylpyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]sulfanylaniline (PubChem CID 59128668) has the molecular formula C25H33N5OSSi and a molecular weight of 479.73 g/mol. Its IUPAC name is N,N-dimethyl-3-[3-(1-methylpyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]sulfanylaniline.

Molecular Properties

Compound NameN,N-dimethyl-3-[3-(1-methylpyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]sulfanylaniline
PubChem CID59128668
Molecular FormulaC25H33N5OSSi
Molecular Weight479.73 g/mol
Exact Mass479.22
IUPAC NameN,N-dimethyl-3-[3-(1-methylpyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]sulfanylaniline
SMILESCN(C)c1cccc(Sc2cnc3c(c2)c(-c2cnn(C)c2)cn3COCC[Si](C)(C)C)c1
InChIInChI=1S/C25H33N5OSSi/c1-28(2)20-8-7-9-21(12-20)32-22-13-23-24(19-14-27-29(3)16-19)17-30(25(23)26-15-22)18-31-10-11-33(4,5)6/h7-9,12-17H,10-11,18H2,1-6H3
InChIKeyWKQLVKPYNVJNND-UHFFFAOYSA-N
XLogP5.97
TPSA48.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.73
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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 N,N-dimethyl-3-[3-(1-methylpyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]sulfanylaniline?
The IUPAC name of N,N-dimethyl-3-[3-(1-methylpyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]sulfanylaniline (CID 59128668) is N,N-dimethyl-3-[3-(1-methylpyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]sulfanylaniline.
What is the SMILES notation for N,N-dimethyl-3-[3-(1-methylpyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]sulfanylaniline?
The canonical SMILES for N,N-dimethyl-3-[3-(1-methylpyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]sulfanylaniline is CN(C)c1cccc(Sc2cnc3c(c2)c(-c2cnn(C)c2)cn3COCC[Si](C)(C)C)c1.
What is the InChIKey of N,N-dimethyl-3-[3-(1-methylpyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]sulfanylaniline?
The InChIKey is WKQLVKPYNVJNND-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5OSSi/c1-28(2)20-8-7-9-21(12-20)32-22-13-23-24(19-14-27-29(3)16-19)17-30(25(23)26-15-22)18-31-10-11-33(4,5)6/h7-9,12-17H,10-11,18H2,1-6H3.
What are the key properties of N,N-dimethyl-3-[3-(1-methylpyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]sulfanylaniline?
N,N-dimethyl-3-[3-(1-methylpyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]sulfanylaniline has a molecular weight of 479.73 g/mol, XLogP of 5.97, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-[3-(1-methylpyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]sulfanylaniline is sourced from PubChem (CID 59128668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).