About 2-chloro-4-[1-[[5-(dimethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]phenol
2-chloro-4-[1-[[5-(dimethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]phenol (PubChem CID 71084790) has the molecular formula C22H20ClF3N6O
and a molecular weight of 476.89 g/mol. Its IUPAC name is 2-chloro-4-[1-[[5-(dimethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]phenol.
Molecular Properties
| Compound Name | 2-chloro-4-[1-[[5-(dimethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]phenol |
|---|
| PubChem CID | 71084790 |
|---|
| Molecular Formula | C22H20ClF3N6O |
|---|
| Molecular Weight | 476.89 g/mol |
|---|
| Exact Mass | 476.13 |
|---|
| IUPAC Name | 2-chloro-4-[1-[[5-(dimethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]phenol |
|---|
| SMILES | CC(Nc1ncc(N(C)C)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1)c1ccc(O)c(Cl)c1 |
|---|
| InChI | InChI=1S/C22H20ClF3N6O/c1-11(12-4-5-18(33)16(23)6-12)30-21-29-10-17(32(2)3)19(31-21)15-9-28-20-14(15)7-13(8-27-20)22(24,25)26/h4-11,33H,1-3H3,(H,27,28)(H,29,30,31) |
|---|
| InChIKey | BWBUQNDKKCDVSG-UHFFFAOYSA-N |
|---|
| XLogP | 5.64 |
|---|
| TPSA | 89.96 Ų |
|---|
| H-Bond Donors | 3 |
|---|
| H-Bond Acceptors | 6 |
|---|
| Rotatable Bonds | 5 |
|---|
| Heavy Atoms | 33 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 476.89 |
| LogP ≤ 5 | 5.64 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
Analyze 2-chloro-4-[1-[[5-(dimethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]phenol 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-chloro-4-[1-[[5-(dimethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]phenol?
The IUPAC name of 2-chloro-4-[1-[[5-(dimethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]phenol (CID 71084790) is 2-chloro-4-[1-[[5-(dimethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]phenol.
What is the SMILES notation for 2-chloro-4-[1-[[5-(dimethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]phenol?
The canonical SMILES for 2-chloro-4-[1-[[5-(dimethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]phenol is CC(Nc1ncc(N(C)C)c(-c2c[nH]c3ncc(C(F)(F)F)cc23)n1)c1ccc(O)c(Cl)c1.
What is the InChIKey of 2-chloro-4-[1-[[5-(dimethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]phenol?
The InChIKey is BWBUQNDKKCDVSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClF3N6O/c1-11(12-4-5-18(33)16(23)6-12)30-21-29-10-17(32(2)3)19(31-21)15-9-28-20-14(15)7-13(8-27-20)22(24,25)26/h4-11,33H,1-3H3,(H,27,28)(H,29,30,31).
What are the key properties of 2-chloro-4-[1-[[5-(dimethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]phenol?
2-chloro-4-[1-[[5-(dimethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]phenol has a molecular weight of 476.89 g/mol, XLogP of 5.64, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[1-[[5-(dimethylamino)-4-[5-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-3-yl]pyrimidin-2-yl]amino]ethyl]phenol is sourced from PubChem (CID 71084790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).