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

C₄₄H₅₃ClN₁₀OS₂Si — CID 158786417

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

N,N-dimethyl-3-[[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]sulfanyl]aniline;N,N-dimethyl-3-[3-(1-methylpyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]sulfanylaniline;hydrochloride (PubChem CID 158786417) has the molecular formula C₄₄H₅₃ClN₁₀OS₂Si and a molecular weight of 865.65 g/mol. Its IUPAC name is N,N-dimethyl-3-[[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]sulfanyl]aniline;N,N-dimethyl-3-[3-(1-methylpyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]sulfanylaniline;hydrochloride.

Molecular Properties

• Compound Name: N,N-dimethyl-3-[[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]sulfanyl]aniline;N,N-dimethyl-3-[3-(1-methylpyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]sulfanylaniline;hydrochloride
• PubChem CID: 158786417
• Molecular Formula: C₄₄H₅₃ClN₁₀OS₂Si
• Molecular Weight: 865.65 g/mol
• Exact Mass: 864.33
• IUPAC Name: N,N-dimethyl-3-[[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]sulfanyl]aniline;N,N-dimethyl-3-[3-(1-methylpyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]sulfanylaniline;hydrochloride
• SMILES: CN(C)c1cccc(Sc2cnc3[nH]cc(-c4cnn(C)c4)c3c2)c1.CN(C)c1cccc(Sc2cnc3c(c2)c(-c2cnn(C)c2)cn3COCC[Si](C)(C)C)c1.Cl
• InChI: InChI=1S/C25H33N5OSSi.C19H19N5S.ClH/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;1-23(2)14-5-4-6-15(7-14)25-16-8-17-18(11-21-19(17)20-10-16)13-9-22-24(3)12-13;/h7-9,12-17H,10-11,18H2,1-6H3;4-12H,1-3H3,(H,20,21);1H
• InChIKey: PFPVJJUYPAEQPH-UHFFFAOYSA-N
• XLogP: 10.57
• TPSA: 97.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	865.65
LogP ≤ 5	10.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-[[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]sulfanyl]aniline;N,N-dimethyl-3-[3-(1-methylpyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]sulfanylaniline;hydrochloride?

The IUPAC name of N,N-dimethyl-3-[[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]sulfanyl]aniline;N,N-dimethyl-3-[3-(1-methylpyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]sulfanylaniline;hydrochloride (CID 158786417) is N,N-dimethyl-3-[[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]sulfanyl]aniline;N,N-dimethyl-3-[3-(1-methylpyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]sulfanylaniline;hydrochloride.

What is the SMILES notation for N,N-dimethyl-3-[[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]sulfanyl]aniline;N,N-dimethyl-3-[3-(1-methylpyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]sulfanylaniline;hydrochloride?

The canonical SMILES for N,N-dimethyl-3-[[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]sulfanyl]aniline;N,N-dimethyl-3-[3-(1-methylpyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]sulfanylaniline;hydrochloride is CN(C)c1cccc(Sc2cnc3[nH]cc(-c4cnn(C)c4)c3c2)c1.CN(C)c1cccc(Sc2cnc3c(c2)c(-c2cnn(C)c2)cn3COCC[Si](C)(C)C)c1.Cl.

What is the InChIKey of N,N-dimethyl-3-[[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]sulfanyl]aniline;N,N-dimethyl-3-[3-(1-methylpyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]sulfanylaniline;hydrochloride?

The InChIKey is PFPVJJUYPAEQPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5OSSi.C19H19N5S.ClH/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;1-23(2)14-5-4-6-15(7-14)25-16-8-17-18(11-21-19(17)20-10-16)13-9-22-24(3)12-13;/h7-9,12-17H,10-11,18H2,1-6H3;4-12H,1-3H3,(H,20,21);1H.

What are the key properties of N,N-dimethyl-3-[[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]sulfanyl]aniline;N,N-dimethyl-3-[3-(1-methylpyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]sulfanylaniline;hydrochloride?

N,N-dimethyl-3-[[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]sulfanyl]aniline;N,N-dimethyl-3-[3-(1-methylpyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]sulfanylaniline;hydrochloride has a molecular weight of 865.65 g/mol, XLogP of 10.57, 13 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dimethyl-3-[[3-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]sulfanyl]aniline;N,N-dimethyl-3-[3-(1-methylpyrazol-4-yl)-1-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyridin-5-yl]sulfanylaniline;hydrochloride is sourced from PubChem (CID 158786417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158786417 — identifiers, structure, computed properties (public domain)

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