2-[(2S)-1-[8-ethyl-4-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]piperidin-2-yl]ethanol

C20H27N7O2 — CID 11292434

IUPAC2-[(2S)-1-[8-ethyl-4-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]piperidin-2-yl]ethanol
SMILESCCc1cnn2c(NCc3ccc[n+]([O-])c3)nc(N3CCCC[C@H]3CCO)nc12
InChIInChI=1S/C20H27N7O2/c1-2-16-13-22-27-18(16)23-20(26-10-4-3-7-17(26)8-11-28)24-19(27)21-12-15-6-5-9-25(29)14-15/h5-6,9,13-14,17,28H,2-4,7-8,10-12H2,1H3,(H,21,23,24)/t17-/m0/s1
InChIKeySQEYWRAZCRSDTE-KRWDZBQOSA-N
MW397.48 g/mol
LogP1.67
Rot. Bonds7

About 2-[(2S)-1-[8-ethyl-4-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]piperidin-2-yl]ethanol

2-[(2S)-1-[8-ethyl-4-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]piperidin-2-yl]ethanol (PubChem CID 11292434) has the molecular formula C20H27N7O2 and a molecular weight of 397.48 g/mol. Its IUPAC name is 2-[(2S)-1-[8-ethyl-4-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]piperidin-2-yl]ethanol.

Molecular Properties

Compound Name2-[(2S)-1-[8-ethyl-4-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]piperidin-2-yl]ethanol
PubChem CID11292434
Molecular FormulaC20H27N7O2
Molecular Weight397.48 g/mol
Exact Mass397.22
IUPAC Name2-[(2S)-1-[8-ethyl-4-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]piperidin-2-yl]ethanol
SMILESCCc1cnn2c(NCc3ccc[n+]([O-])c3)nc(N3CCCC[C@H]3CCO)nc12
InChIInChI=1S/C20H27N7O2/c1-2-16-13-22-27-18(16)23-20(26-10-4-3-7-17(26)8-11-28)24-19(27)21-12-15-6-5-9-25(29)14-15/h5-6,9,13-14,17,28H,2-4,7-8,10-12H2,1H3,(H,21,23,24)/t17-/m0/s1
InChIKeySQEYWRAZCRSDTE-KRWDZBQOSA-N
XLogP1.67
TPSA105.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N_oxide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-[8-ethyl-4-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]piperidin-2-yl]ethanol?
The IUPAC name of 2-[(2S)-1-[8-ethyl-4-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]piperidin-2-yl]ethanol (CID 11292434) is 2-[(2S)-1-[8-ethyl-4-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]piperidin-2-yl]ethanol.
What is the SMILES notation for 2-[(2S)-1-[8-ethyl-4-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]piperidin-2-yl]ethanol?
The canonical SMILES for 2-[(2S)-1-[8-ethyl-4-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]piperidin-2-yl]ethanol is CCc1cnn2c(NCc3ccc[n+]([O-])c3)nc(N3CCCC[C@H]3CCO)nc12.
What is the InChIKey of 2-[(2S)-1-[8-ethyl-4-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]piperidin-2-yl]ethanol?
The InChIKey is SQEYWRAZCRSDTE-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H27N7O2/c1-2-16-13-22-27-18(16)23-20(26-10-4-3-7-17(26)8-11-28)24-19(27)21-12-15-6-5-9-25(29)14-15/h5-6,9,13-14,17,28H,2-4,7-8,10-12H2,1H3,(H,21,23,24)/t17-/m0/s1.
What are the key properties of 2-[(2S)-1-[8-ethyl-4-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]piperidin-2-yl]ethanol?
2-[(2S)-1-[8-ethyl-4-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]piperidin-2-yl]ethanol has a molecular weight of 397.48 g/mol, XLogP of 1.67, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-1-[8-ethyl-4-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]piperidin-2-yl]ethanol is sourced from PubChem (CID 11292434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).