2-[(2R)-1-[4-[(2-aminopyrimidin-5-yl)methylamino]-8-ethylpyrazolo[1,5-a][1,3,5]triazin-2-yl]piperidin-2-yl]ethanol;(2R)-2-[[8-ethyl-4-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]-3-methylbutan-1-ol;(2S)-2-[[8-ethyl-4-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]-3-methylbutan-1-ol;2-[(2S)-1-[8-ethyl-4-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]pyrrolidin-2-yl]ethanol

C74H102N30O7 — CID 157374371

About 2-[(2R)-1-[4-[(2-aminopyrimidin-5-yl)methylamino]-8-ethylpyrazolo[1,5-a][1,3,5]triazin-2-yl]piperidin-2-yl]ethanol;(2R)-2-[[8-ethyl-4-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]-3-methylbutan-1-ol;(2S)-2-[[8-ethyl-4-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]-3-methylbutan-1-ol;2-[(2S)-1-[8-ethyl-4-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]pyrrolidin-2-yl]ethanol

2-[(2R)-1-[4-[(2-aminopyrimidin-5-yl)methylamino]-8-ethylpyrazolo[1,5-a][1,3,5]triazin-2-yl]piperidin-2-yl]ethanol;(2R)-2-[[8-ethyl-4-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]-3-methylbutan-1-ol;(2S)-2-[[8-ethyl-4-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]-3-methylbutan-1-ol;2-[(2S)-1-[8-ethyl-4-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]pyrrolidin-2-yl]ethanol (PubChem CID 157374371) has the molecular formula C74H102N30O7 and a molecular weight of 1523.83 g/mol. Its IUPAC name is 2-[(2R)-1-[4-[(2-aminopyrimidin-5-yl)methylamino]-8-ethylpyrazolo[1,5-a][1,3,5]triazin-2-yl]piperidin-2-yl]ethanol;(2R)-2-[[8-ethyl-4-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]-3-methylbutan-1-ol;(2S)-2-[[8-ethyl-4-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]-3-methylbutan-1-ol;2-[(2S)-1-[8-ethyl-4-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]pyrrolidin-2-yl]ethanol.

Molecular Properties

• Compound Name: 2-[(2R)-1-[4-[(2-aminopyrimidin-5-yl)methylamino]-8-ethylpyrazolo[1,5-a][1,3,5]triazin-2-yl]piperidin-2-yl]ethanol;(2R)-2-[[8-ethyl-4-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]-3-methylbutan-1-ol;(2S)-2-[[8-ethyl-4-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]-3-methylbutan-1-ol;2-[(2S)-1-[8-ethyl-4-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]pyrrolidin-2-yl]ethanol
• PubChem CID: 157374371
• Molecular Formula: C74H102N30O7
• Molecular Weight: 1523.83 g/mol
• Exact Mass: 1522.85
• IUPAC Name: 2-[(2R)-1-[4-[(2-aminopyrimidin-5-yl)methylamino]-8-ethylpyrazolo[1,5-a][1,3,5]triazin-2-yl]piperidin-2-yl]ethanol;(2R)-2-[[8-ethyl-4-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]-3-methylbutan-1-ol;(2S)-2-[[8-ethyl-4-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]-3-methylbutan-1-ol;2-[(2S)-1-[8-ethyl-4-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]pyrrolidin-2-yl]ethanol
• SMILES: CCc1cnn2c(NCc3ccc[n+]([O-])c3)nc(N3CCC[C@H]3CCO)nc12.CCc1cnn2c(NCc3ccc[n+]([O-])c3)nc(N[C@@H](CO)C(C)C)nc12.CCc1cnn2c(NCc3ccc[n+]([O-])c3)nc(N[C@H](CO)C(C)C)nc12.CCc1cnn2c(NCc3cnc(N)nc3)nc(N3CCCC[C@@H]3CCO)nc12
• InChI: InChI=1S/C19H27N9O.C19H25N7O2.2C18H25N7O2/c1-2-14-12-24-28-16(14)25-19(27-7-4-3-5-15(27)6-8-29)26-18(28)23-11-13-9-21-17(20)22-10-13;1-2-15-12-21-26-17(15)22-19(25-9-4-6-16(25)7-10-27)23-18(26)20-11-14-5-3-8-24(28)13-14;2*1-4-14-9-20-25-16(14)22-17(21-15(11-26)12(2)3)23-18(25)19-8-13-6-5-7-24(27)10-13/h9-10,12,15,29H,2-8,11H2,1H3,(H2,20,21,22)(H,23,25,26);3,5,8,12-13,16,27H,2,4,6-7,9-11H2,1H3,(H,20,22,23);2*5-7,9-10,12,15,26H,4,8,11H2,1-3H3,(H2,19,21,22,23)/t15-;16-;2*15-/m1010/s1
• InChIKey: BKDLGAYBCLGWSH-ACIALUNBSA-N
• XLogP: 5.42
• TPSA: 464.52 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 34
• Rotatable Bonds: 30
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1523.83
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	34

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-[(2R)-1-[4-[(2-aminopyrimidin-5-yl)methylamino]-8-ethylpyrazolo[1,5-a][1,3,5]triazin-2-yl]piperidin-2-yl]ethanol;(2R)-2-[[8-ethyl-4-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]-3-methylbutan-1-ol;(2S)-2-[[8-ethyl-4-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]-3-methylbutan-1-ol;2-[(2S)-1-[8-ethyl-4-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]pyrrolidin-2-yl]ethanol?

The IUPAC name of 2-[(2R)-1-[4-[(2-aminopyrimidin-5-yl)methylamino]-8-ethylpyrazolo[1,5-a][1,3,5]triazin-2-yl]piperidin-2-yl]ethanol;(2R)-2-[[8-ethyl-4-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]-3-methylbutan-1-ol;(2S)-2-[[8-ethyl-4-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]-3-methylbutan-1-ol;2-[(2S)-1-[8-ethyl-4-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]pyrrolidin-2-yl]ethanol (CID 157374371) is 2-[(2R)-1-[4-[(2-aminopyrimidin-5-yl)methylamino]-8-ethylpyrazolo[1,5-a][1,3,5]triazin-2-yl]piperidin-2-yl]ethanol;(2R)-2-[[8-ethyl-4-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]-3-methylbutan-1-ol;(2S)-2-[[8-ethyl-4-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]-3-methylbutan-1-ol;2-[(2S)-1-[8-ethyl-4-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]pyrrolidin-2-yl]ethanol.

What is the SMILES notation for 2-[(2R)-1-[4-[(2-aminopyrimidin-5-yl)methylamino]-8-ethylpyrazolo[1,5-a][1,3,5]triazin-2-yl]piperidin-2-yl]ethanol;(2R)-2-[[8-ethyl-4-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]-3-methylbutan-1-ol;(2S)-2-[[8-ethyl-4-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]-3-methylbutan-1-ol;2-[(2S)-1-[8-ethyl-4-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]pyrrolidin-2-yl]ethanol?

The canonical SMILES for 2-[(2R)-1-[4-[(2-aminopyrimidin-5-yl)methylamino]-8-ethylpyrazolo[1,5-a][1,3,5]triazin-2-yl]piperidin-2-yl]ethanol;(2R)-2-[[8-ethyl-4-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]-3-methylbutan-1-ol;(2S)-2-[[8-ethyl-4-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]-3-methylbutan-1-ol;2-[(2S)-1-[8-ethyl-4-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]pyrrolidin-2-yl]ethanol is CCc1cnn2c(NCc3ccc[n+]([O-])c3)nc(N3CCC[C@H]3CCO)nc12.CCc1cnn2c(NCc3ccc[n+]([O-])c3)nc(N[C@@H](CO)C(C)C)nc12.CCc1cnn2c(NCc3ccc[n+]([O-])c3)nc(N[C@H](CO)C(C)C)nc12.CCc1cnn2c(NCc3cnc(N)nc3)nc(N3CCCC[C@@H]3CCO)nc12.

What is the InChIKey of 2-[(2R)-1-[4-[(2-aminopyrimidin-5-yl)methylamino]-8-ethylpyrazolo[1,5-a][1,3,5]triazin-2-yl]piperidin-2-yl]ethanol;(2R)-2-[[8-ethyl-4-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]-3-methylbutan-1-ol;(2S)-2-[[8-ethyl-4-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]-3-methylbutan-1-ol;2-[(2S)-1-[8-ethyl-4-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]pyrrolidin-2-yl]ethanol?

The InChIKey is BKDLGAYBCLGWSH-ACIALUNBSA-N. The full InChI is InChI=1S/C19H27N9O.C19H25N7O2.2C18H25N7O2/c1-2-14-12-24-28-16(14)25-19(27-7-4-3-5-15(27)6-8-29)26-18(28)23-11-13-9-21-17(20)22-10-13;1-2-15-12-21-26-17(15)22-19(25-9-4-6-16(25)7-10-27)23-18(26)20-11-14-5-3-8-24(28)13-14;2*1-4-14-9-20-25-16(14)22-17(21-15(11-26)12(2)3)23-18(25)19-8-13-6-5-7-24(27)10-13/h9-10,12,15,29H,2-8,11H2,1H3,(H2,20,21,22)(H,23,25,26);3,5,8,12-13,16,27H,2,4,6-7,9-11H2,1H3,(H,20,22,23);2*5-7,9-10,12,15,26H,4,8,11H2,1-3H3,(H2,19,21,22,23)/t15-;16-;2*15-/m1010/s1.

What are the key properties of 2-[(2R)-1-[4-[(2-aminopyrimidin-5-yl)methylamino]-8-ethylpyrazolo[1,5-a][1,3,5]triazin-2-yl]piperidin-2-yl]ethanol;(2R)-2-[[8-ethyl-4-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]-3-methylbutan-1-ol;(2S)-2-[[8-ethyl-4-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]-3-methylbutan-1-ol;2-[(2S)-1-[8-ethyl-4-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]pyrrolidin-2-yl]ethanol?

2-[(2R)-1-[4-[(2-aminopyrimidin-5-yl)methylamino]-8-ethylpyrazolo[1,5-a][1,3,5]triazin-2-yl]piperidin-2-yl]ethanol;(2R)-2-[[8-ethyl-4-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]-3-methylbutan-1-ol;(2S)-2-[[8-ethyl-4-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]-3-methylbutan-1-ol;2-[(2S)-1-[8-ethyl-4-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]pyrrolidin-2-yl]ethanol has a molecular weight of 1523.83 g/mol, XLogP of 5.42, 30 rotatable bonds, 11 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R)-1-[4-[(2-aminopyrimidin-5-yl)methylamino]-8-ethylpyrazolo[1,5-a][1,3,5]triazin-2-yl]piperidin-2-yl]ethanol;(2R)-2-[[8-ethyl-4-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]-3-methylbutan-1-ol;(2S)-2-[[8-ethyl-4-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]-3-methylbutan-1-ol;2-[(2S)-1-[8-ethyl-4-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]pyrrolidin-2-yl]ethanol is sourced from PubChem (CID 157374371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).