About [6-(6-ethoxy-1H-pyrrolo[2,3-b]pyridin-4-yl)-4-[(3R)-3-methylmorpholin-4-yl]-2-pyridinyl]imino-dimethyl-oxo-λ6-sulfane
[6-(6-ethoxy-1H-pyrrolo[2,3-b]pyridin-4-yl)-4-[(3R)-3-methylmorpholin-4-yl]-2-pyridinyl]imino-dimethyl-oxo-λ6-sulfane (PubChem CID 139486652) has the molecular formula C21H27N5O3S
and a molecular weight of 429.55 g/mol. Its IUPAC name is [6-(6-ethoxy-1H-pyrrolo[2,3-b]pyridin-4-yl)-4-[(3R)-3-methylmorpholin-4-yl]-2-pyridinyl]imino-dimethyl-oxo-λ6-sulfane.
Molecular Properties
| Compound Name | [6-(6-ethoxy-1H-pyrrolo[2,3-b]pyridin-4-yl)-4-[(3R)-3-methylmorpholin-4-yl]-2-pyridinyl]imino-dimethyl-oxo-λ6-sulfane |
|---|
| PubChem CID | 139486652 |
|---|
| Molecular Formula | C21H27N5O3S |
|---|
| Molecular Weight | 429.55 g/mol |
|---|
| Exact Mass | 429.18 |
|---|
| IUPAC Name | [6-(6-ethoxy-1H-pyrrolo[2,3-b]pyridin-4-yl)-4-[(3R)-3-methylmorpholin-4-yl]-2-pyridinyl]imino-dimethyl-oxo-λ6-sulfane |
|---|
| SMILES | CCOc1cc(-c2cc(N3CCOC[C@H]3C)cc(N=S(C)(C)=O)n2)c2cc[nH]c2n1 |
|---|
| InChI | InChI=1S/C21H27N5O3S/c1-5-29-20-12-17(16-6-7-22-21(16)24-20)18-10-15(26-8-9-28-13-14(26)2)11-19(23-18)25-30(3,4)27/h6-7,10-12,14H,5,8-9,13H2,1-4H3,(H,22,24)/t14-/m1/s1 |
|---|
| InChIKey | RHMWYOTXAOQVSH-CQSZACIVSA-N |
|---|
| XLogP | 3.61 |
|---|
| TPSA | 92.70 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 7 |
|---|
| Rotatable Bonds | 5 |
|---|
| Heavy Atoms | 30 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 429.55 |
| LogP ≤ 5 | 3.61 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 7 |
Analyze [6-(6-ethoxy-1H-pyrrolo[2,3-b]pyridin-4-yl)-4-[(3R)-3-methylmorpholin-4-yl]-2-pyridinyl]imino-dimethyl-oxo-λ6-sulfane with MolForge
Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.
Launch Full Analysis
Frequently Asked Questions
What is the IUPAC name of [6-(6-ethoxy-1H-pyrrolo[2,3-b]pyridin-4-yl)-4-[(3R)-3-methylmorpholin-4-yl]-2-pyridinyl]imino-dimethyl-oxo-λ6-sulfane?
The IUPAC name of [6-(6-ethoxy-1H-pyrrolo[2,3-b]pyridin-4-yl)-4-[(3R)-3-methylmorpholin-4-yl]-2-pyridinyl]imino-dimethyl-oxo-λ6-sulfane (CID 139486652) is [6-(6-ethoxy-1H-pyrrolo[2,3-b]pyridin-4-yl)-4-[(3R)-3-methylmorpholin-4-yl]-2-pyridinyl]imino-dimethyl-oxo-λ6-sulfane.
What is the SMILES notation for [6-(6-ethoxy-1H-pyrrolo[2,3-b]pyridin-4-yl)-4-[(3R)-3-methylmorpholin-4-yl]-2-pyridinyl]imino-dimethyl-oxo-λ6-sulfane?
The canonical SMILES for [6-(6-ethoxy-1H-pyrrolo[2,3-b]pyridin-4-yl)-4-[(3R)-3-methylmorpholin-4-yl]-2-pyridinyl]imino-dimethyl-oxo-λ6-sulfane is CCOc1cc(-c2cc(N3CCOC[C@H]3C)cc(N=S(C)(C)=O)n2)c2cc[nH]c2n1.
What is the InChIKey of [6-(6-ethoxy-1H-pyrrolo[2,3-b]pyridin-4-yl)-4-[(3R)-3-methylmorpholin-4-yl]-2-pyridinyl]imino-dimethyl-oxo-λ6-sulfane?
The InChIKey is RHMWYOTXAOQVSH-CQSZACIVSA-N. The full InChI is InChI=1S/C21H27N5O3S/c1-5-29-20-12-17(16-6-7-22-21(16)24-20)18-10-15(26-8-9-28-13-14(26)2)11-19(23-18)25-30(3,4)27/h6-7,10-12,14H,5,8-9,13H2,1-4H3,(H,22,24)/t14-/m1/s1.
What are the key properties of [6-(6-ethoxy-1H-pyrrolo[2,3-b]pyridin-4-yl)-4-[(3R)-3-methylmorpholin-4-yl]-2-pyridinyl]imino-dimethyl-oxo-λ6-sulfane?
[6-(6-ethoxy-1H-pyrrolo[2,3-b]pyridin-4-yl)-4-[(3R)-3-methylmorpholin-4-yl]-2-pyridinyl]imino-dimethyl-oxo-λ6-sulfane has a molecular weight of 429.55 g/mol, XLogP of 3.61, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(6-ethoxy-1H-pyrrolo[2,3-b]pyridin-4-yl)-4-[(3R)-3-methylmorpholin-4-yl]-2-pyridinyl]imino-dimethyl-oxo-λ6-sulfane is sourced from PubChem (CID 139486652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).