6-[3-[3-(tert-butylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-2-fluoro-3-(1H-pyrazol-4-yl)phenol;2-[3-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-6-yl]-5-(triazol-2-yl)phenol;5-(1H-pyrazol-4-yl)-2-[6-(2,2,6,6-tetramethylpiperidin-4-yl)oxy-1,2,4-triazin-3-yl]phenol
C62H76FN21O4 — CID 157465905
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC6-[3-[3-(tert-butylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-2-fluoro-3-(1H-pyrazol-4-yl)phenol;2-[3-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-6-yl]-5-(triazol-2-yl)phenol;5-(1H-pyrazol-4-yl)-2-[6-(2,2,6,6-tetramethylpiperidin-4-yl)oxy-1,2,4-triazin-3-yl]phenol
SMILESCC(C)(C)NC1CCN(c2ncc(-c3ccc(-c4cn[nH]c4)c(F)c3O)nn2)C1.CC1(C)CC(Oc2cnc(-c3ccc(-c4cn[nH]c4)cc3O)nn2)CC(C)(C)N1.CN(c1ncc(-c2ccc(-n3nccn3)cc2O)nn1)C1C[C@]2(C)CC[C@](C)(C1)N2
InChIInChI=1S/C21H26N8O.C21H26N6O2.C20H24FN7O/c1-20-6-7-21(2,27-20)12-15(11-20)28(3)19-22-13-17(25-26-19)16-5-4-14(10-18(16)30)29-23-8-9-24-29;1-20(2)8-15(9-21(3,4)27-20)29-18-12-22-19(26-25-18)16-6-5-13(7-17(16)28)14-10-23-24-11-14;1-20(2,3)25-13-6-7-28(11-13)19-22-10-16(26-27-19)15-5-4-14(17(21)18(15)29)12-8-23-24-9-12/h4-5,8-10,13,15,27,30H,6-7,11-12H2,1-3H3;5-7,10-12,15,27-28H,8-9H2,1-4H3,(H,23,24);4-5,8-10,13,25,29H,6-7,11H2,1-3H3,(H,23,24)/t15?,20-,21+;;
InChIKeyBULZHCBYCRUTNK-HMLZCGERSA-N
MW1198.43 g/mol
LogP8.39
Rot. Bonds12
About 6-[3-[3-(tert-butylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-2-fluoro-3-(1H-pyrazol-4-yl)phenol;2-[3-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-6-yl]-5-(triazol-2-yl)phenol;5-(1H-pyrazol-4-yl)-2-[6-(2,2,6,6-tetramethylpiperidin-4-yl)oxy-1,2,4-triazin-3-yl]phenol
6-[3-[3-(tert-butylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-2-fluoro-3-(1H-pyrazol-4-yl)phenol;2-[3-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-6-yl]-5-(triazol-2-yl)phenol;5-(1H-pyrazol-4-yl)-2-[6-(2,2,6,6-tetramethylpiperidin-4-yl)oxy-1,2,4-triazin-3-yl]phenol (PubChem CID 157465905) has the molecular formula C62H76FN21O4 and a molecular weight of 1198.43 g/mol. Its IUPAC name is 6-[3-[3-(tert-butylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-2-fluoro-3-(1H-pyrazol-4-yl)phenol;2-[3-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-6-yl]-5-(triazol-2-yl)phenol;5-(1H-pyrazol-4-yl)-2-[6-(2,2,6,6-tetramethylpiperidin-4-yl)oxy-1,2,4-triazin-3-yl]phenol.
Molecular Properties
| Compound Name | 6-[3-[3-(tert-butylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-2-fluoro-3-(1H-pyrazol-4-yl)phenol;2-[3-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-6-yl]-5-(triazol-2-yl)phenol;5-(1H-pyrazol-4-yl)-2-[6-(2,2,6,6-tetramethylpiperidin-4-yl)oxy-1,2,4-triazin-3-yl]phenol |
|---|---|
| PubChem CID | 157465905 |
| Molecular Formula | C62H76FN21O4 |
| Molecular Weight | 1198.43 g/mol |
| Exact Mass | 1197.64 |
| IUPAC Name | 6-[3-[3-(tert-butylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-2-fluoro-3-(1H-pyrazol-4-yl)phenol;2-[3-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-6-yl]-5-(triazol-2-yl)phenol;5-(1H-pyrazol-4-yl)-2-[6-(2,2,6,6-tetramethylpiperidin-4-yl)oxy-1,2,4-triazin-3-yl]phenol |
| SMILES | CC(C)(C)NC1CCN(c2ncc(-c3ccc(-c4cn[nH]c4)c(F)c3O)nn2)C1.CC1(C)CC(Oc2cnc(-c3ccc(-c4cn[nH]c4)cc3O)nn2)CC(C)(C)N1.CN(c1ncc(-c2ccc(-n3nccn3)cc2O)nn1)C1C[C@]2(C)CC[C@](C)(C1)N2 |
| InChI | InChI=1S/C21H26N8O.C21H26N6O2.C20H24FN7O/c1-20-6-7-21(2,27-20)12-15(11-20)28(3)19-22-13-17(25-26-19)16-5-4-14(10-18(16)30)29-23-8-9-24-29;1-20(2)8-15(9-21(3,4)27-20)29-18-12-22-19(26-25-18)16-6-5-13(7-17(16)28)14-10-23-24-11-14;1-20(2,3)25-13-6-7-28(11-13)19-22-10-16(26-27-19)15-5-4-14(17(21)18(15)29)12-8-23-24-9-12/h4-5,8-10,13,15,27,30H,6-7,11-12H2,1-3H3;5-7,10-12,15,27-28H,8-9H2,1-4H3,(H,23,24);4-5,8-10,13,25,29H,6-7,11H2,1-3H3,(H,23,24)/t15?,20-,21+;; |
| InChIKey | BULZHCBYCRUTNK-HMLZCGERSA-N |
| XLogP | 8.39 |
| TPSA | 316.57 Ų |
| H-Bond Donors | 8 |
| H-Bond Acceptors | 23 |
| Rotatable Bonds | 12 |
| Heavy Atoms | 88 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1198.43 |
| LogP ≤ 5 | 8.39 |
| H-Bond Donors ≤ 5 | 8 |
| H-Bond Acceptors ≤ 10 | 23 |
Frequently Asked Questions
What is the IUPAC name of 6-[3-[3-(tert-butylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-2-fluoro-3-(1H-pyrazol-4-yl)phenol;2-[3-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-6-yl]-5-(triazol-2-yl)phenol;5-(1H-pyrazol-4-yl)-2-[6-(2,2,6,6-tetramethylpiperidin-4-yl)oxy-1,2,4-triazin-3-yl]phenol?
The IUPAC name of 6-[3-[3-(tert-butylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-2-fluoro-3-(1H-pyrazol-4-yl)phenol;2-[3-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-6-yl]-5-(triazol-2-yl)phenol;5-(1H-pyrazol-4-yl)-2-[6-(2,2,6,6-tetramethylpiperidin-4-yl)oxy-1,2,4-triazin-3-yl]phenol (CID 157465905) is 6-[3-[3-(tert-butylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-2-fluoro-3-(1H-pyrazol-4-yl)phenol;2-[3-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-6-yl]-5-(triazol-2-yl)phenol;5-(1H-pyrazol-4-yl)-2-[6-(2,2,6,6-tetramethylpiperidin-4-yl)oxy-1,2,4-triazin-3-yl]phenol.
What is the SMILES notation for 6-[3-[3-(tert-butylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-2-fluoro-3-(1H-pyrazol-4-yl)phenol;2-[3-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-6-yl]-5-(triazol-2-yl)phenol;5-(1H-pyrazol-4-yl)-2-[6-(2,2,6,6-tetramethylpiperidin-4-yl)oxy-1,2,4-triazin-3-yl]phenol?
The canonical SMILES for 6-[3-[3-(tert-butylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-2-fluoro-3-(1H-pyrazol-4-yl)phenol;2-[3-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-6-yl]-5-(triazol-2-yl)phenol;5-(1H-pyrazol-4-yl)-2-[6-(2,2,6,6-tetramethylpiperidin-4-yl)oxy-1,2,4-triazin-3-yl]phenol is CC(C)(C)NC1CCN(c2ncc(-c3ccc(-c4cn[nH]c4)c(F)c3O)nn2)C1.CC1(C)CC(Oc2cnc(-c3ccc(-c4cn[nH]c4)cc3O)nn2)CC(C)(C)N1.CN(c1ncc(-c2ccc(-n3nccn3)cc2O)nn1)C1C[C@]2(C)CC[C@](C)(C1)N2.
What is the InChIKey of 6-[3-[3-(tert-butylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-2-fluoro-3-(1H-pyrazol-4-yl)phenol;2-[3-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-6-yl]-5-(triazol-2-yl)phenol;5-(1H-pyrazol-4-yl)-2-[6-(2,2,6,6-tetramethylpiperidin-4-yl)oxy-1,2,4-triazin-3-yl]phenol?
The InChIKey is BULZHCBYCRUTNK-HMLZCGERSA-N. The full InChI is InChI=1S/C21H26N8O.C21H26N6O2.C20H24FN7O/c1-20-6-7-21(2,27-20)12-15(11-20)28(3)19-22-13-17(25-26-19)16-5-4-14(10-18(16)30)29-23-8-9-24-29;1-20(2)8-15(9-21(3,4)27-20)29-18-12-22-19(26-25-18)16-6-5-13(7-17(16)28)14-10-23-24-11-14;1-20(2,3)25-13-6-7-28(11-13)19-22-10-16(26-27-19)15-5-4-14(17(21)18(15)29)12-8-23-24-9-12/h4-5,8-10,13,15,27,30H,6-7,11-12H2,1-3H3;5-7,10-12,15,27-28H,8-9H2,1-4H3,(H,23,24);4-5,8-10,13,25,29H,6-7,11H2,1-3H3,(H,23,24)/t15?,20-,21+;;.
What are the key properties of 6-[3-[3-(tert-butylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-2-fluoro-3-(1H-pyrazol-4-yl)phenol;2-[3-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-6-yl]-5-(triazol-2-yl)phenol;5-(1H-pyrazol-4-yl)-2-[6-(2,2,6,6-tetramethylpiperidin-4-yl)oxy-1,2,4-triazin-3-yl]phenol?
6-[3-[3-(tert-butylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-2-fluoro-3-(1H-pyrazol-4-yl)phenol;2-[3-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-6-yl]-5-(triazol-2-yl)phenol;5-(1H-pyrazol-4-yl)-2-[6-(2,2,6,6-tetramethylpiperidin-4-yl)oxy-1,2,4-triazin-3-yl]phenol has a molecular weight of 1198.43 g/mol, XLogP of 8.39, 12 rotatable bonds, 8 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[3-(tert-butylamino)pyrrolidin-1-yl]-1,2,4-triazin-6-yl]-2-fluoro-3-(1H-pyrazol-4-yl)phenol;2-[3-[[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-6-yl]-5-(triazol-2-yl)phenol;5-(1H-pyrazol-4-yl)-2-[6-(2,2,6,6-tetramethylpiperidin-4-yl)oxy-1,2,4-triazin-3-yl]phenol is sourced from PubChem (CID 157465905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 157465905 — identifiers, structure, computed properties (public domain)
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