About N-[4-[[3-[2-[(4-aminocyclohexyl)amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylphenyl]-2-chlorobenzenesulfonamide;hydrochloride
N-[4-[[3-[2-[(4-aminocyclohexyl)amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylphenyl]-2-chlorobenzenesulfonamide;hydrochloride (PubChem CID 156701860) has the molecular formula C28H30Cl2N6O3S
and a molecular weight of 601.56 g/mol. Its IUPAC name is N-[4-[[3-[2-[(4-aminocyclohexyl)amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylphenyl]-2-chlorobenzenesulfonamide;hydrochloride.
Molecular Properties
| Compound Name | N-[4-[[3-[2-[(4-aminocyclohexyl)amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylphenyl]-2-chlorobenzenesulfonamide;hydrochloride |
|---|
| PubChem CID | 156701860 |
|---|
| Molecular Formula | C28H30Cl2N6O3S |
|---|
| Molecular Weight | 601.56 g/mol |
|---|
| Exact Mass | 600.15 |
|---|
| IUPAC Name | N-[4-[[3-[2-[(4-aminocyclohexyl)amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylphenyl]-2-chlorobenzenesulfonamide;hydrochloride |
|---|
| SMILES | Cc1cc(NS(=O)(=O)c2ccccc2Cl)ccc1Oc1ncccc1-c1ccnc(NC2CCC(N)CC2)n1.Cl |
|---|
| InChI | InChI=1S/C28H29ClN6O3S.ClH/c1-18-17-21(35-39(36,37)26-7-3-2-6-23(26)29)12-13-25(18)38-27-22(5-4-15-31-27)24-14-16-32-28(34-24)33-20-10-8-19(30)9-11-20;/h2-7,12-17,19-20,35H,8-11,30H2,1H3,(H,32,33,34);1H |
|---|
| InChIKey | OKRDCRNDPDQLJS-UHFFFAOYSA-N |
|---|
| XLogP | 6.20 |
|---|
| TPSA | 132.12 Ų |
|---|
| H-Bond Donors | 3 |
|---|
| H-Bond Acceptors | 8 |
|---|
| Rotatable Bonds | 8 |
|---|
| Heavy Atoms | 40 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|
| MW ≤ 500 | 601.56 |
| LogP ≤ 5 | 6.20 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 8 |
Analyze N-[4-[[3-[2-[(4-aminocyclohexyl)amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylphenyl]-2-chlorobenzenesulfonamide;hydrochloride 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-[4-[[3-[2-[(4-aminocyclohexyl)amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylphenyl]-2-chlorobenzenesulfonamide;hydrochloride?
The IUPAC name of N-[4-[[3-[2-[(4-aminocyclohexyl)amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylphenyl]-2-chlorobenzenesulfonamide;hydrochloride (CID 156701860) is N-[4-[[3-[2-[(4-aminocyclohexyl)amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylphenyl]-2-chlorobenzenesulfonamide;hydrochloride.
What is the SMILES notation for N-[4-[[3-[2-[(4-aminocyclohexyl)amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylphenyl]-2-chlorobenzenesulfonamide;hydrochloride?
The canonical SMILES for N-[4-[[3-[2-[(4-aminocyclohexyl)amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylphenyl]-2-chlorobenzenesulfonamide;hydrochloride is Cc1cc(NS(=O)(=O)c2ccccc2Cl)ccc1Oc1ncccc1-c1ccnc(NC2CCC(N)CC2)n1.Cl.
What is the InChIKey of N-[4-[[3-[2-[(4-aminocyclohexyl)amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylphenyl]-2-chlorobenzenesulfonamide;hydrochloride?
The InChIKey is OKRDCRNDPDQLJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN6O3S.ClH/c1-18-17-21(35-39(36,37)26-7-3-2-6-23(26)29)12-13-25(18)38-27-22(5-4-15-31-27)24-14-16-32-28(34-24)33-20-10-8-19(30)9-11-20;/h2-7,12-17,19-20,35H,8-11,30H2,1H3,(H,32,33,34);1H.
What are the key properties of N-[4-[[3-[2-[(4-aminocyclohexyl)amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylphenyl]-2-chlorobenzenesulfonamide;hydrochloride?
N-[4-[[3-[2-[(4-aminocyclohexyl)amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylphenyl]-2-chlorobenzenesulfonamide;hydrochloride has a molecular weight of 601.56 g/mol, XLogP of 6.20, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[3-[2-[(4-aminocyclohexyl)amino]pyrimidin-4-yl]-2-pyridinyl]oxy]-3-methylphenyl]-2-chlorobenzenesulfonamide;hydrochloride is sourced from PubChem (CID 156701860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).