About 2-[(3R)-3-[[3-[[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-fluoroquinazolin-4-yl]methyl]-2-pyridinyl]oxy]piperidin-1-yl]ethanol
2-[(3R)-3-[[3-[[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-fluoroquinazolin-4-yl]methyl]-2-pyridinyl]oxy]piperidin-1-yl]ethanol (PubChem CID 149032149) has the molecular formula C23H28FN5O3S
and a molecular weight of 473.57 g/mol. Its IUPAC name is 2-[(3R)-3-[[3-[[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-fluoroquinazolin-4-yl]methyl]-2-pyridinyl]oxy]piperidin-1-yl]ethanol.
Molecular Properties
| Compound Name | 2-[(3R)-3-[[3-[[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-fluoroquinazolin-4-yl]methyl]-2-pyridinyl]oxy]piperidin-1-yl]ethanol |
|---|
| PubChem CID | 149032149 |
|---|
| Molecular Formula | C23H28FN5O3S |
|---|
| Molecular Weight | 473.57 g/mol |
|---|
| Exact Mass | 473.19 |
|---|
| IUPAC Name | 2-[(3R)-3-[[3-[[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-fluoroquinazolin-4-yl]methyl]-2-pyridinyl]oxy]piperidin-1-yl]ethanol |
|---|
| SMILES | CS(C)(=O)=Nc1cc(F)c2c(Cc3cccnc3O[C@@H]3CCCN(CCO)C3)ncnc2c1 |
|---|
| InChI | InChI=1S/C23H28FN5O3S/c1-33(2,31)28-17-12-19(24)22-20(26-15-27-21(22)13-17)11-16-5-3-7-25-23(16)32-18-6-4-8-29(14-18)9-10-30/h3,5,7,12-13,15,18,30H,4,6,8-11,14H2,1-2H3/t18-/m1/s1 |
|---|
| InChIKey | QFVGIRCIWTYPAO-GOSISDBHSA-N |
|---|
| XLogP | 2.95 |
|---|
| TPSA | 100.80 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 8 |
|---|
| Rotatable Bonds | 7 |
|---|
| Heavy Atoms | 33 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
|---|
| MW ≤ 500 | 473.57 |
| LogP ≤ 5 | 2.95 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Analyze 2-[(3R)-3-[[3-[[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-fluoroquinazolin-4-yl]methyl]-2-pyridinyl]oxy]piperidin-1-yl]ethanol 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-[(3R)-3-[[3-[[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-fluoroquinazolin-4-yl]methyl]-2-pyridinyl]oxy]piperidin-1-yl]ethanol?
The IUPAC name of 2-[(3R)-3-[[3-[[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-fluoroquinazolin-4-yl]methyl]-2-pyridinyl]oxy]piperidin-1-yl]ethanol (CID 149032149) is 2-[(3R)-3-[[3-[[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-fluoroquinazolin-4-yl]methyl]-2-pyridinyl]oxy]piperidin-1-yl]ethanol.
What is the SMILES notation for 2-[(3R)-3-[[3-[[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-fluoroquinazolin-4-yl]methyl]-2-pyridinyl]oxy]piperidin-1-yl]ethanol?
The canonical SMILES for 2-[(3R)-3-[[3-[[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-fluoroquinazolin-4-yl]methyl]-2-pyridinyl]oxy]piperidin-1-yl]ethanol is CS(C)(=O)=Nc1cc(F)c2c(Cc3cccnc3O[C@@H]3CCCN(CCO)C3)ncnc2c1.
What is the InChIKey of 2-[(3R)-3-[[3-[[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-fluoroquinazolin-4-yl]methyl]-2-pyridinyl]oxy]piperidin-1-yl]ethanol?
The InChIKey is QFVGIRCIWTYPAO-GOSISDBHSA-N. The full InChI is InChI=1S/C23H28FN5O3S/c1-33(2,31)28-17-12-19(24)22-20(26-15-27-21(22)13-17)11-16-5-3-7-25-23(16)32-18-6-4-8-29(14-18)9-10-30/h3,5,7,12-13,15,18,30H,4,6,8-11,14H2,1-2H3/t18-/m1/s1.
What are the key properties of 2-[(3R)-3-[[3-[[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-fluoroquinazolin-4-yl]methyl]-2-pyridinyl]oxy]piperidin-1-yl]ethanol?
2-[(3R)-3-[[3-[[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-fluoroquinazolin-4-yl]methyl]-2-pyridinyl]oxy]piperidin-1-yl]ethanol has a molecular weight of 473.57 g/mol, XLogP of 2.95, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-3-[[3-[[7-[[dimethyl(oxo)-λ6-sulfanylidene]amino]-5-fluoroquinazolin-4-yl]methyl]-2-pyridinyl]oxy]piperidin-1-yl]ethanol is sourced from PubChem (CID 149032149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).