2-[(2S)-1-[3-cyclopropyl-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol;[(1R,2S)-2-[[3-ethyl-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol;2-[(2S)-1-[3-ethyl-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol;2-[(2S)-1-[3-ethyl-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol
C85H112N24O7 — CID 157429784
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC2-[(2S)-1-[3-cyclopropyl-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol;[(1R,2S)-2-[[3-ethyl-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol;2-[(2S)-1-[3-ethyl-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol;2-[(2S)-1-[3-ethyl-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol
SMILESCCc1cnn2c(NCc3ccc[n+]([O-])c3)cc(N3CCCC[C@H]3CCO)nc12.CCc1cnn2c(NCc3ccc[n+]([O-])c3)cc(N[C@H]3CCCC[C@H]3CO)nc12.CCc1cnn2c(NCc3cccnc3)cc(N3CCCC[C@H]3CCO)nc12.[O-][n+]1cccc(CNc2cc(N3CCCC[C@H]3CCO)nc3c(C4CC4)cnn23)c1
InChIInChI=1S/C22H28N6O2.2C21H28N6O2.C21H28N6O/c29-11-8-18-5-1-2-10-27(18)21-12-20(23-13-16-4-3-9-26(30)15-16)28-22(25-21)19(14-24-28)17-6-7-17;1-2-17-14-23-27-19(22-13-16-6-5-9-25(29)15-16)12-20(24-21(17)27)26-10-4-3-7-18(26)8-11-28;1-2-16-12-23-27-20(22-11-15-6-5-9-26(29)13-15)10-19(25-21(16)27)24-18-8-4-3-7-17(18)14-28;1-2-17-15-24-27-19(23-14-16-6-5-9-22-13-16)12-20(25-21(17)27)26-10-4-3-7-18(26)8-11-28/h3-4,9,12,14-15,17-18,23,29H,1-2,5-8,10-11,13H2;5-6,9,12,14-15,18,22,28H,2-4,7-8,10-11,13H2,1H3;5-6,9-10,12-13,17-18,22,28H,2-4,7-8,11,14H2,1H3,(H,24,25);5-6,9,12-13,15,18,23,28H,2-4,7-8,10-11,14H2,1H3/t2*18-;17-,18-;18-/m0000/s1
InChIKeyBQJVXDYKIITEDO-YONTVBIVSA-N
MW1581.99 g/mol
LogP10.41
Rot. Bonds28
About 2-[(2S)-1-[3-cyclopropyl-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol;[(1R,2S)-2-[[3-ethyl-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol;2-[(2S)-1-[3-ethyl-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol;2-[(2S)-1-[3-ethyl-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol
2-[(2S)-1-[3-cyclopropyl-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol;[(1R,2S)-2-[[3-ethyl-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol;2-[(2S)-1-[3-ethyl-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol;2-[(2S)-1-[3-ethyl-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol (PubChem CID 157429784) has the molecular formula C85H112N24O7 and a molecular weight of 1581.99 g/mol. Its IUPAC name is 2-[(2S)-1-[3-cyclopropyl-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol;[(1R,2S)-2-[[3-ethyl-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol;2-[(2S)-1-[3-ethyl-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol;2-[(2S)-1-[3-ethyl-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol.
Molecular Properties
| Compound Name | 2-[(2S)-1-[3-cyclopropyl-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol;[(1R,2S)-2-[[3-ethyl-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol;2-[(2S)-1-[3-ethyl-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol;2-[(2S)-1-[3-ethyl-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol |
|---|---|
| PubChem CID | 157429784 |
| Molecular Formula | C85H112N24O7 |
| Molecular Weight | 1581.99 g/mol |
| Exact Mass | 1580.91 |
| IUPAC Name | 2-[(2S)-1-[3-cyclopropyl-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol;[(1R,2S)-2-[[3-ethyl-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol;2-[(2S)-1-[3-ethyl-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol;2-[(2S)-1-[3-ethyl-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol |
| SMILES | CCc1cnn2c(NCc3ccc[n+]([O-])c3)cc(N3CCCC[C@H]3CCO)nc12.CCc1cnn2c(NCc3ccc[n+]([O-])c3)cc(N[C@H]3CCCC[C@H]3CO)nc12.CCc1cnn2c(NCc3cccnc3)cc(N3CCCC[C@H]3CCO)nc12.[O-][n+]1cccc(CNc2cc(N3CCCC[C@H]3CCO)nc3c(C4CC4)cnn23)c1 |
| InChI | InChI=1S/C22H28N6O2.2C21H28N6O2.C21H28N6O/c29-11-8-18-5-1-2-10-27(18)21-12-20(23-13-16-4-3-9-26(30)15-16)28-22(25-21)19(14-24-28)17-6-7-17;1-2-17-14-23-27-19(22-13-16-6-5-9-25(29)15-16)12-20(24-21(17)27)26-10-4-3-7-18(26)8-11-28;1-2-16-12-23-27-20(22-11-15-6-5-9-26(29)13-15)10-19(25-21(16)27)24-18-8-4-3-7-17(18)14-28;1-2-17-15-24-27-19(23-14-16-6-5-9-22-13-16)12-20(25-21(17)27)26-10-4-3-7-18(26)8-11-28/h3-4,9,12,14-15,17-18,23,29H,1-2,5-8,10-11,13H2;5-6,9,12,14-15,18,22,28H,2-4,7-8,10-11,13H2,1H3;5-6,9-10,12-13,17-18,22,28H,2-4,7-8,11,14H2,1H3,(H,24,25);5-6,9,12-13,15,18,23,28H,2-4,7-8,10-11,14H2,1H3/t2*18-;17-,18-;18-/m0000/s1 |
| InChIKey | BQJVXDYKIITEDO-YONTVBIVSA-N |
| XLogP | 10.41 |
| TPSA | 365.26 Ų |
| H-Bond Donors | 9 |
| H-Bond Acceptors | 28 |
| Rotatable Bonds | 28 |
| Heavy Atoms | 116 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1581.99 |
| LogP ≤ 5 | 10.41 |
| H-Bond Donors ≤ 5 | 9 |
| H-Bond Acceptors ≤ 10 | 28 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 2-[(2S)-1-[3-cyclopropyl-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol;[(1R,2S)-2-[[3-ethyl-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol;2-[(2S)-1-[3-ethyl-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol;2-[(2S)-1-[3-ethyl-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol?
The IUPAC name of 2-[(2S)-1-[3-cyclopropyl-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol;[(1R,2S)-2-[[3-ethyl-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol;2-[(2S)-1-[3-ethyl-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol;2-[(2S)-1-[3-ethyl-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol (CID 157429784) is 2-[(2S)-1-[3-cyclopropyl-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol;[(1R,2S)-2-[[3-ethyl-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol;2-[(2S)-1-[3-ethyl-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol;2-[(2S)-1-[3-ethyl-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol.
What is the SMILES notation for 2-[(2S)-1-[3-cyclopropyl-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol;[(1R,2S)-2-[[3-ethyl-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol;2-[(2S)-1-[3-ethyl-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol;2-[(2S)-1-[3-ethyl-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol?
The canonical SMILES for 2-[(2S)-1-[3-cyclopropyl-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol;[(1R,2S)-2-[[3-ethyl-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol;2-[(2S)-1-[3-ethyl-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol;2-[(2S)-1-[3-ethyl-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol is CCc1cnn2c(NCc3ccc[n+]([O-])c3)cc(N3CCCC[C@H]3CCO)nc12.CCc1cnn2c(NCc3ccc[n+]([O-])c3)cc(N[C@H]3CCCC[C@H]3CO)nc12.CCc1cnn2c(NCc3cccnc3)cc(N3CCCC[C@H]3CCO)nc12.[O-][n+]1cccc(CNc2cc(N3CCCC[C@H]3CCO)nc3c(C4CC4)cnn23)c1.
What is the InChIKey of 2-[(2S)-1-[3-cyclopropyl-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol;[(1R,2S)-2-[[3-ethyl-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol;2-[(2S)-1-[3-ethyl-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol;2-[(2S)-1-[3-ethyl-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol?
The InChIKey is BQJVXDYKIITEDO-YONTVBIVSA-N. The full InChI is InChI=1S/C22H28N6O2.2C21H28N6O2.C21H28N6O/c29-11-8-18-5-1-2-10-27(18)21-12-20(23-13-16-4-3-9-26(30)15-16)28-22(25-21)19(14-24-28)17-6-7-17;1-2-17-14-23-27-19(22-13-16-6-5-9-25(29)15-16)12-20(24-21(17)27)26-10-4-3-7-18(26)8-11-28;1-2-16-12-23-27-20(22-11-15-6-5-9-26(29)13-15)10-19(25-21(16)27)24-18-8-4-3-7-17(18)14-28;1-2-17-15-24-27-19(23-14-16-6-5-9-22-13-16)12-20(25-21(17)27)26-10-4-3-7-18(26)8-11-28/h3-4,9,12,14-15,17-18,23,29H,1-2,5-8,10-11,13H2;5-6,9,12,14-15,18,22,28H,2-4,7-8,10-11,13H2,1H3;5-6,9-10,12-13,17-18,22,28H,2-4,7-8,11,14H2,1H3,(H,24,25);5-6,9,12-13,15,18,23,28H,2-4,7-8,10-11,14H2,1H3/t2*18-;17-,18-;18-/m0000/s1.
What are the key properties of 2-[(2S)-1-[3-cyclopropyl-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol;[(1R,2S)-2-[[3-ethyl-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol;2-[(2S)-1-[3-ethyl-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol;2-[(2S)-1-[3-ethyl-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol?
2-[(2S)-1-[3-cyclopropyl-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol;[(1R,2S)-2-[[3-ethyl-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol;2-[(2S)-1-[3-ethyl-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol;2-[(2S)-1-[3-ethyl-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol has a molecular weight of 1581.99 g/mol, XLogP of 10.41, 28 rotatable bonds, 9 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-[3-cyclopropyl-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol;[(1R,2S)-2-[[3-ethyl-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]cyclohexyl]methanol;2-[(2S)-1-[3-ethyl-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol;2-[(2S)-1-[3-ethyl-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol is sourced from PubChem (CID 157429784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 157429784 — identifiers, structure, computed properties (public domain)
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