Tert-butyl (3S)-3-[[6-[4-[(2,3-difluorophenyl)methylsulfonylamino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-8-ethylquinazolin-2-yl]amino]piperidine-1-carboxylate
C33H36F2N8O4S — CID 156822667
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACtert-butyl (3S)-3-[[6-[4-[(2,3-difluorophenyl)methylsulfonylamino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-8-ethylquinazolin-2-yl]amino]piperidine-1-carboxylate
SMILESCCc1cc(-c2ccc3c(NS(=O)(=O)Cc4cccc(F)c4F)ncnn23)cc2cnc(N[C@H]3CCCN(C(=O)OC(C)(C)C)C3)nc12
InChIInChI=1S/C33H36F2N8O4S/c1-5-20-14-22(15-23-16-36-31(40-29(20)23)39-24-9-7-13-42(17-24)32(44)47-33(2,3)4)26-11-12-27-30(37-19-38-43(26)27)41-48(45,46)18-21-8-6-10-25(34)28(21)35/h6,8,10-12,14-16,19,24H,5,7,9,13,17-18H2,1-4H3,(H,36,39,40)(H,37,38,41)/t24-/m0/s1
InChIKeyYVRWBJFWPAYJHJ-DEOSSOPVSA-N
MW678.77 g/mol
LogP5.93
Rot. Bonds8
About Tert-butyl (3S)-3-[[6-[4-[(2,3-difluorophenyl)methylsulfonylamino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-8-ethylquinazolin-2-yl]amino]piperidine-1-carboxylate
Tert-butyl (3S)-3-[[6-[4-[(2,3-difluorophenyl)methylsulfonylamino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-8-ethylquinazolin-2-yl]amino]piperidine-1-carboxylate (PubChem CID 156822667) has the molecular formula C33H36F2N8O4S and a molecular weight of 678.77 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[6-[4-[(2,3-difluorophenyl)methylsulfonylamino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-8-ethylquinazolin-2-yl]amino]piperidine-1-carboxylate.
Molecular Properties
| Compound Name | Tert-butyl (3S)-3-[[6-[4-[(2,3-difluorophenyl)methylsulfonylamino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-8-ethylquinazolin-2-yl]amino]piperidine-1-carboxylate |
|---|---|
| PubChem CID | 156822667 |
| Molecular Formula | C33H36F2N8O4S |
| Molecular Weight | 678.77 g/mol |
| Exact Mass | 678.25 |
| IUPAC Name | tert-butyl (3S)-3-[[6-[4-[(2,3-difluorophenyl)methylsulfonylamino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-8-ethylquinazolin-2-yl]amino]piperidine-1-carboxylate |
| SMILES | CCc1cc(-c2ccc3c(NS(=O)(=O)Cc4cccc(F)c4F)ncnn23)cc2cnc(N[C@H]3CCCN(C(=O)OC(C)(C)C)C3)nc12 |
| InChI | InChI=1S/C33H36F2N8O4S/c1-5-20-14-22(15-23-16-36-31(40-29(20)23)39-24-9-7-13-42(17-24)32(44)47-33(2,3)4)26-11-12-27-30(37-19-38-43(26)27)41-48(45,46)18-21-8-6-10-25(34)28(21)35/h6,8,10-12,14-16,19,24H,5,7,9,13,17-18H2,1-4H3,(H,36,39,40)(H,37,38,41)/t24-/m0/s1 |
| InChIKey | YVRWBJFWPAYJHJ-DEOSSOPVSA-N |
| XLogP | 5.93 |
| TPSA | 143.71 Ų |
| H-Bond Donors | 2 |
| H-Bond Acceptors | 10 |
| Rotatable Bonds | 8 |
| Heavy Atoms | 48 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 678.77 |
| LogP ≤ 5 | 5.93 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 10 |
Frequently Asked Questions
What is the IUPAC name of Tert-butyl (3S)-3-[[6-[4-[(2,3-difluorophenyl)methylsulfonylamino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-8-ethylquinazolin-2-yl]amino]piperidine-1-carboxylate?
The IUPAC name of Tert-butyl (3S)-3-[[6-[4-[(2,3-difluorophenyl)methylsulfonylamino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-8-ethylquinazolin-2-yl]amino]piperidine-1-carboxylate (CID 156822667) is tert-butyl (3S)-3-[[6-[4-[(2,3-difluorophenyl)methylsulfonylamino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-8-ethylquinazolin-2-yl]amino]piperidine-1-carboxylate.
What is the SMILES notation for Tert-butyl (3S)-3-[[6-[4-[(2,3-difluorophenyl)methylsulfonylamino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-8-ethylquinazolin-2-yl]amino]piperidine-1-carboxylate?
The canonical SMILES for Tert-butyl (3S)-3-[[6-[4-[(2,3-difluorophenyl)methylsulfonylamino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-8-ethylquinazolin-2-yl]amino]piperidine-1-carboxylate is CCc1cc(-c2ccc3c(NS(=O)(=O)Cc4cccc(F)c4F)ncnn23)cc2cnc(N[C@H]3CCCN(C(=O)OC(C)(C)C)C3)nc12.
What is the InChIKey of Tert-butyl (3S)-3-[[6-[4-[(2,3-difluorophenyl)methylsulfonylamino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-8-ethylquinazolin-2-yl]amino]piperidine-1-carboxylate?
The InChIKey is YVRWBJFWPAYJHJ-DEOSSOPVSA-N. The full InChI is InChI=1S/C33H36F2N8O4S/c1-5-20-14-22(15-23-16-36-31(40-29(20)23)39-24-9-7-13-42(17-24)32(44)47-33(2,3)4)26-11-12-27-30(37-19-38-43(26)27)41-48(45,46)18-21-8-6-10-25(34)28(21)35/h6,8,10-12,14-16,19,24H,5,7,9,13,17-18H2,1-4H3,(H,36,39,40)(H,37,38,41)/t24-/m0/s1.
What are the key properties of Tert-butyl (3S)-3-[[6-[4-[(2,3-difluorophenyl)methylsulfonylamino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-8-ethylquinazolin-2-yl]amino]piperidine-1-carboxylate?
Tert-butyl (3S)-3-[[6-[4-[(2,3-difluorophenyl)methylsulfonylamino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-8-ethylquinazolin-2-yl]amino]piperidine-1-carboxylate has a molecular weight of 678.77 g/mol, XLogP of 5.93, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for Tert-butyl (3S)-3-[[6-[4-[(2,3-difluorophenyl)methylsulfonylamino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]-8-ethylquinazolin-2-yl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 156822667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 156822667 — identifiers, structure, computed properties (public domain)
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