About N,N'-diamino-2-[[3-cyano-6-oxo-4-[4-(2-oxopyrrolidin-1-yl)phenyl]-1H-pyridin-2-yl]sulfanyl]ethanimidamide
N,N'-diamino-2-[[3-cyano-6-oxo-4-[4-(2-oxopyrrolidin-1-yl)phenyl]-1H-pyridin-2-yl]sulfanyl]ethanimidamide (PubChem CID 176980610) has the molecular formula C18H19N7O2S
and a molecular weight of 397.46 g/mol. Its IUPAC name is N,N'-diamino-2-[[3-cyano-6-oxo-4-[4-(2-oxopyrrolidin-1-yl)phenyl]-1H-pyridin-2-yl]sulfanyl]ethanimidamide.
Molecular Properties
| Compound Name | N,N'-diamino-2-[[3-cyano-6-oxo-4-[4-(2-oxopyrrolidin-1-yl)phenyl]-1H-pyridin-2-yl]sulfanyl]ethanimidamide |
|---|
| PubChem CID | 176980610 |
|---|
| Molecular Formula | C18H19N7O2S |
|---|
| Molecular Weight | 397.46 g/mol |
|---|
| Exact Mass | 397.13 |
|---|
| IUPAC Name | N,N'-diamino-2-[[3-cyano-6-oxo-4-[4-(2-oxopyrrolidin-1-yl)phenyl]-1H-pyridin-2-yl]sulfanyl]ethanimidamide |
|---|
| SMILES | N#Cc1c(-c2ccc(N3CCCC3=O)cc2)cc(=O)[nH]c1SC/C(=N/N)NN |
|---|
| InChI | InChI=1S/C18H19N7O2S/c19-9-14-13(8-16(26)22-18(14)28-10-15(23-20)24-21)11-3-5-12(6-4-11)25-7-1-2-17(25)27/h3-6,8H,1-2,7,10,20-21H2,(H,22,26)(H,23,24) |
|---|
| InChIKey | YBVXZRYTBGELAE-UHFFFAOYSA-N |
|---|
| XLogP | 0.87 |
|---|
| TPSA | 153.39 Ų |
|---|
| H-Bond Donors | 4 |
|---|
| H-Bond Acceptors | 7 |
|---|
| Rotatable Bonds | 5 |
|---|
| Heavy Atoms | 28 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 397.46 |
| LogP ≤ 5 | 0.87 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 7 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
|---|
Analyze N,N'-diamino-2-[[3-cyano-6-oxo-4-[4-(2-oxopyrrolidin-1-yl)phenyl]-1H-pyridin-2-yl]sulfanyl]ethanimidamide 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 N,N'-diamino-2-[[3-cyano-6-oxo-4-[4-(2-oxopyrrolidin-1-yl)phenyl]-1H-pyridin-2-yl]sulfanyl]ethanimidamide?
The IUPAC name of N,N'-diamino-2-[[3-cyano-6-oxo-4-[4-(2-oxopyrrolidin-1-yl)phenyl]-1H-pyridin-2-yl]sulfanyl]ethanimidamide (CID 176980610) is N,N'-diamino-2-[[3-cyano-6-oxo-4-[4-(2-oxopyrrolidin-1-yl)phenyl]-1H-pyridin-2-yl]sulfanyl]ethanimidamide.
What is the SMILES notation for N,N'-diamino-2-[[3-cyano-6-oxo-4-[4-(2-oxopyrrolidin-1-yl)phenyl]-1H-pyridin-2-yl]sulfanyl]ethanimidamide?
The canonical SMILES for N,N'-diamino-2-[[3-cyano-6-oxo-4-[4-(2-oxopyrrolidin-1-yl)phenyl]-1H-pyridin-2-yl]sulfanyl]ethanimidamide is N#Cc1c(-c2ccc(N3CCCC3=O)cc2)cc(=O)[nH]c1SC/C(=N/N)NN.
What is the InChIKey of N,N'-diamino-2-[[3-cyano-6-oxo-4-[4-(2-oxopyrrolidin-1-yl)phenyl]-1H-pyridin-2-yl]sulfanyl]ethanimidamide?
The InChIKey is YBVXZRYTBGELAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N7O2S/c19-9-14-13(8-16(26)22-18(14)28-10-15(23-20)24-21)11-3-5-12(6-4-11)25-7-1-2-17(25)27/h3-6,8H,1-2,7,10,20-21H2,(H,22,26)(H,23,24).
What are the key properties of N,N'-diamino-2-[[3-cyano-6-oxo-4-[4-(2-oxopyrrolidin-1-yl)phenyl]-1H-pyridin-2-yl]sulfanyl]ethanimidamide?
N,N'-diamino-2-[[3-cyano-6-oxo-4-[4-(2-oxopyrrolidin-1-yl)phenyl]-1H-pyridin-2-yl]sulfanyl]ethanimidamide has a molecular weight of 397.46 g/mol, XLogP of 0.87, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-diamino-2-[[3-cyano-6-oxo-4-[4-(2-oxopyrrolidin-1-yl)phenyl]-1H-pyridin-2-yl]sulfanyl]ethanimidamide is sourced from PubChem (CID 176980610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).