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

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).