About N-[5-(azetidin-1-yl)-2-[[5-chloro-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfonamide
N-[5-(azetidin-1-yl)-2-[[5-chloro-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfonamide (PubChem CID 134456646) has the molecular formula C23H29ClN6O3S
and a molecular weight of 505.04 g/mol. Its IUPAC name is N-[5-(azetidin-1-yl)-2-[[5-chloro-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfonamide.
Molecular Properties
| Compound Name | N-[5-(azetidin-1-yl)-2-[[5-chloro-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfonamide |
|---|
| PubChem CID | 134456646 |
|---|
| Molecular Formula | C23H29ClN6O3S |
|---|
| Molecular Weight | 505.04 g/mol |
|---|
| Exact Mass | 504.17 |
|---|
| IUPAC Name | N-[5-(azetidin-1-yl)-2-[[5-chloro-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfonamide |
|---|
| SMILES | Cc1nc2c(Nc3ccc(N4CCC4)cc3N(C)S(C)(=O)=O)cc(Cl)nc2n1C1CCCCO1 |
|---|
| InChI | InChI=1S/C23H29ClN6O3S/c1-15-25-22-18(14-20(24)27-23(22)30(15)21-7-4-5-12-33-21)26-17-9-8-16(29-10-6-11-29)13-19(17)28(2)34(3,31)32/h8-9,13-14,21H,4-7,10-12H2,1-3H3,(H,26,27) |
|---|
| InChIKey | UYOYDSYUDIIJGX-UHFFFAOYSA-N |
|---|
| XLogP | 4.44 |
|---|
| TPSA | 92.59 Ų |
|---|
| H-Bond Donors | 1 |
|---|
| H-Bond Acceptors | 8 |
|---|
| Rotatable Bonds | 6 |
|---|
| Heavy Atoms | 34 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 505.04 |
| LogP ≤ 5 | 4.44 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'} |
|---|
Analyze N-[5-(azetidin-1-yl)-2-[[5-chloro-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfonamide 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-[5-(azetidin-1-yl)-2-[[5-chloro-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfonamide?
The IUPAC name of N-[5-(azetidin-1-yl)-2-[[5-chloro-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfonamide (CID 134456646) is N-[5-(azetidin-1-yl)-2-[[5-chloro-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[5-(azetidin-1-yl)-2-[[5-chloro-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[5-(azetidin-1-yl)-2-[[5-chloro-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfonamide is Cc1nc2c(Nc3ccc(N4CCC4)cc3N(C)S(C)(=O)=O)cc(Cl)nc2n1C1CCCCO1.
What is the InChIKey of N-[5-(azetidin-1-yl)-2-[[5-chloro-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfonamide?
The InChIKey is UYOYDSYUDIIJGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN6O3S/c1-15-25-22-18(14-20(24)27-23(22)30(15)21-7-4-5-12-33-21)26-17-9-8-16(29-10-6-11-29)13-19(17)28(2)34(3,31)32/h8-9,13-14,21H,4-7,10-12H2,1-3H3,(H,26,27).
What are the key properties of N-[5-(azetidin-1-yl)-2-[[5-chloro-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfonamide?
N-[5-(azetidin-1-yl)-2-[[5-chloro-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfonamide has a molecular weight of 505.04 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(azetidin-1-yl)-2-[[5-chloro-2-methyl-3-(oxan-2-yl)imidazo[4,5-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 134456646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).