About [2-fluoro-3-[2-[4-[2-(methylsulfanylamino)ethoxyimino]piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate
[2-fluoro-3-[2-[4-[2-(methylsulfanylamino)ethoxyimino]piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate (PubChem CID 126561582) has the molecular formula C21H27FN8O3S
and a molecular weight of 490.57 g/mol. Its IUPAC name is [2-fluoro-3-[2-[4-[2-(methylsulfanylamino)ethoxyimino]piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate.
Molecular Properties
| Compound Name | [2-fluoro-3-[2-[4-[2-(methylsulfanylamino)ethoxyimino]piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate |
|---|
| PubChem CID | 126561582 |
|---|
| Molecular Formula | C21H27FN8O3S |
|---|
| Molecular Weight | 490.57 g/mol |
|---|
| Exact Mass | 490.19 |
|---|
| IUPAC Name | [2-fluoro-3-[2-[4-[2-(methylsulfanylamino)ethoxyimino]piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate |
|---|
| SMILES | CSNCCON=C1CCN(c2ncc(-c3cccc(COC(=O)N=C(N)N)c3F)cn2)CC1 |
|---|
| InChI | InChI=1S/C21H27FN8O3S/c1-34-27-7-10-33-29-16-5-8-30(9-6-16)20-25-11-15(12-26-20)17-4-2-3-14(18(17)22)13-32-21(31)28-19(23)24/h2-4,11-12,27H,5-10,13H2,1H3,(H4,23,24,28,31) |
|---|
| InChIKey | TVLXEZDTKHRFQW-UHFFFAOYSA-N |
|---|
| XLogP | 2.03 |
|---|
| TPSA | 153.34 Ų |
|---|
| H-Bond Donors | 3 |
|---|
| H-Bond Acceptors | 9 |
|---|
| Rotatable Bonds | 9 |
|---|
| Heavy Atoms | 34 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 490.57 |
| LogP ≤ 5 | 2.03 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 9 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', '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'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'} |
|---|
Analyze [2-fluoro-3-[2-[4-[2-(methylsulfanylamino)ethoxyimino]piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate 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 [2-fluoro-3-[2-[4-[2-(methylsulfanylamino)ethoxyimino]piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate?
The IUPAC name of [2-fluoro-3-[2-[4-[2-(methylsulfanylamino)ethoxyimino]piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate (CID 126561582) is [2-fluoro-3-[2-[4-[2-(methylsulfanylamino)ethoxyimino]piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate.
What is the SMILES notation for [2-fluoro-3-[2-[4-[2-(methylsulfanylamino)ethoxyimino]piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate?
The canonical SMILES for [2-fluoro-3-[2-[4-[2-(methylsulfanylamino)ethoxyimino]piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate is CSNCCON=C1CCN(c2ncc(-c3cccc(COC(=O)N=C(N)N)c3F)cn2)CC1.
What is the InChIKey of [2-fluoro-3-[2-[4-[2-(methylsulfanylamino)ethoxyimino]piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate?
The InChIKey is TVLXEZDTKHRFQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27FN8O3S/c1-34-27-7-10-33-29-16-5-8-30(9-6-16)20-25-11-15(12-26-20)17-4-2-3-14(18(17)22)13-32-21(31)28-19(23)24/h2-4,11-12,27H,5-10,13H2,1H3,(H4,23,24,28,31).
What are the key properties of [2-fluoro-3-[2-[4-[2-(methylsulfanylamino)ethoxyimino]piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate?
[2-fluoro-3-[2-[4-[2-(methylsulfanylamino)ethoxyimino]piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate has a molecular weight of 490.57 g/mol, XLogP of 2.03, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-3-[2-[4-[2-(methylsulfanylamino)ethoxyimino]piperidin-1-yl]pyrimidin-5-yl]phenyl]methyl N-(diaminomethylidene)carbamate is sourced from PubChem (CID 126561582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).