About N-hydroxy-N-(1-methylsulfonyl-5-pyrimidin-2-ylpentan-2-yl)formamide;1-[5-(2-pyridin-2-ylethynyl)-2-pyridinyl]piperazine
N-hydroxy-N-(1-methylsulfonyl-5-pyrimidin-2-ylpentan-2-yl)formamide;1-[5-(2-pyridin-2-ylethynyl)-2-pyridinyl]piperazine (PubChem CID 161290393) has the molecular formula C27H33N7O4S
and a molecular weight of 551.67 g/mol. Its IUPAC name is N-hydroxy-N-(1-methylsulfonyl-5-pyrimidin-2-ylpentan-2-yl)formamide;1-[5-(2-pyridin-2-ylethynyl)-2-pyridinyl]piperazine.
Molecular Properties
| Compound Name | N-hydroxy-N-(1-methylsulfonyl-5-pyrimidin-2-ylpentan-2-yl)formamide;1-[5-(2-pyridin-2-ylethynyl)-2-pyridinyl]piperazine |
|---|
| PubChem CID | 161290393 |
|---|
| Molecular Formula | C27H33N7O4S |
|---|
| Molecular Weight | 551.67 g/mol |
|---|
| Exact Mass | 551.23 |
|---|
| IUPAC Name | N-hydroxy-N-(1-methylsulfonyl-5-pyrimidin-2-ylpentan-2-yl)formamide;1-[5-(2-pyridin-2-ylethynyl)-2-pyridinyl]piperazine |
|---|
| SMILES | C(#Cc1ccccn1)c1ccc(N2CCNCC2)nc1.CS(=O)(=O)CC(CCCc1ncccn1)N(O)C=O |
|---|
| InChI | InChI=1S/C16H16N4.C11H17N3O4S/c1-2-8-18-15(3-1)6-4-14-5-7-16(19-13-14)20-11-9-17-10-12-20;1-19(17,18)8-10(14(16)9-15)4-2-5-11-12-6-3-7-13-11/h1-3,5,7-8,13,17H,9-12H2;3,6-7,9-10,16H,2,4-5,8H2,1H3 |
|---|
| InChIKey | VGGQPAFWANDAHA-UHFFFAOYSA-N |
|---|
| XLogP | 1.35 |
|---|
| TPSA | 141.51 Ų |
|---|
| H-Bond Donors | 2 |
|---|
| H-Bond Acceptors | 10 |
|---|
| Rotatable Bonds | 9 |
|---|
| Heavy Atoms | 39 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 551.67 |
| LogP ≤ 5 | 1.35 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'} |
|---|
Analyze N-hydroxy-N-(1-methylsulfonyl-5-pyrimidin-2-ylpentan-2-yl)formamide;1-[5-(2-pyridin-2-ylethynyl)-2-pyridinyl]piperazine 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-hydroxy-N-(1-methylsulfonyl-5-pyrimidin-2-ylpentan-2-yl)formamide;1-[5-(2-pyridin-2-ylethynyl)-2-pyridinyl]piperazine?
The IUPAC name of N-hydroxy-N-(1-methylsulfonyl-5-pyrimidin-2-ylpentan-2-yl)formamide;1-[5-(2-pyridin-2-ylethynyl)-2-pyridinyl]piperazine (CID 161290393) is N-hydroxy-N-(1-methylsulfonyl-5-pyrimidin-2-ylpentan-2-yl)formamide;1-[5-(2-pyridin-2-ylethynyl)-2-pyridinyl]piperazine.
What is the SMILES notation for N-hydroxy-N-(1-methylsulfonyl-5-pyrimidin-2-ylpentan-2-yl)formamide;1-[5-(2-pyridin-2-ylethynyl)-2-pyridinyl]piperazine?
The canonical SMILES for N-hydroxy-N-(1-methylsulfonyl-5-pyrimidin-2-ylpentan-2-yl)formamide;1-[5-(2-pyridin-2-ylethynyl)-2-pyridinyl]piperazine is C(#Cc1ccccn1)c1ccc(N2CCNCC2)nc1.CS(=O)(=O)CC(CCCc1ncccn1)N(O)C=O.
What is the InChIKey of N-hydroxy-N-(1-methylsulfonyl-5-pyrimidin-2-ylpentan-2-yl)formamide;1-[5-(2-pyridin-2-ylethynyl)-2-pyridinyl]piperazine?
The InChIKey is VGGQPAFWANDAHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4.C11H17N3O4S/c1-2-8-18-15(3-1)6-4-14-5-7-16(19-13-14)20-11-9-17-10-12-20;1-19(17,18)8-10(14(16)9-15)4-2-5-11-12-6-3-7-13-11/h1-3,5,7-8,13,17H,9-12H2;3,6-7,9-10,16H,2,4-5,8H2,1H3.
What are the key properties of N-hydroxy-N-(1-methylsulfonyl-5-pyrimidin-2-ylpentan-2-yl)formamide;1-[5-(2-pyridin-2-ylethynyl)-2-pyridinyl]piperazine?
N-hydroxy-N-(1-methylsulfonyl-5-pyrimidin-2-ylpentan-2-yl)formamide;1-[5-(2-pyridin-2-ylethynyl)-2-pyridinyl]piperazine has a molecular weight of 551.67 g/mol, XLogP of 1.35, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-N-(1-methylsulfonyl-5-pyrimidin-2-ylpentan-2-yl)formamide;1-[5-(2-pyridin-2-ylethynyl)-2-pyridinyl]piperazine is sourced from PubChem (CID 161290393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).