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

C21H27N7O2 — CID 11315807

IUPAC2-[(2S)-1-[8-cyclopropyl-4-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]piperidin-2-yl]ethanol
SMILES[O-][n+]1cccc(CNc2nc(N3CCCC[C@H]3CCO)nc3c(C4CC4)cnn23)c1
InChIInChI=1S/C21H27N7O2/c29-11-8-17-5-1-2-10-27(17)21-24-19-18(16-6-7-16)13-23-28(19)20(25-21)22-12-15-4-3-9-26(30)14-15/h3-4,9,13-14,16-17,29H,1-2,5-8,10-12H2,(H,22,24,25)/t17-/m0/s1
InChIKeyGQPQIOMWMONCJF-KRWDZBQOSA-N
MW409.49 g/mol
LogP1.99
Rot. Bonds7

About 2-[(2S)-1-[8-cyclopropyl-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-cyclopropyl-4-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]piperidin-2-yl]ethanol (PubChem CID 11315807) has the molecular formula C21H27N7O2 and a molecular weight of 409.49 g/mol. Its IUPAC name is 2-[(2S)-1-[8-cyclopropyl-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-cyclopropyl-4-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]piperidin-2-yl]ethanol
PubChem CID11315807
Molecular FormulaC21H27N7O2
Molecular Weight409.49 g/mol
Exact Mass409.22
IUPAC Name2-[(2S)-1-[8-cyclopropyl-4-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]piperidin-2-yl]ethanol
SMILES[O-][n+]1cccc(CNc2nc(N3CCCC[C@H]3CCO)nc3c(C4CC4)cnn23)c1
InChIInChI=1S/C21H27N7O2/c29-11-8-17-5-1-2-10-27(17)21-24-19-18(16-6-7-16)13-23-28(19)20(25-21)22-12-15-4-3-9-26(30)14-15/h3-4,9,13-14,16-17,29H,1-2,5-8,10-12H2,(H,22,24,25)/t17-/m0/s1
InChIKeyGQPQIOMWMONCJF-KRWDZBQOSA-N
XLogP1.99
TPSA105.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.49
LogP ≤ 51.99
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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-1-[8-cyclopropyl-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-cyclopropyl-4-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]piperidin-2-yl]ethanol (CID 11315807) is 2-[(2S)-1-[8-cyclopropyl-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-cyclopropyl-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-cyclopropyl-4-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a][1,3,5]triazin-2-yl]piperidin-2-yl]ethanol is [O-][n+]1cccc(CNc2nc(N3CCCC[C@H]3CCO)nc3c(C4CC4)cnn23)c1.
What is the InChIKey of 2-[(2S)-1-[8-cyclopropyl-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 GQPQIOMWMONCJF-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H27N7O2/c29-11-8-17-5-1-2-10-27(17)21-24-19-18(16-6-7-16)13-23-28(19)20(25-21)22-12-15-4-3-9-26(30)14-15/h3-4,9,13-14,16-17,29H,1-2,5-8,10-12H2,(H,22,24,25)/t17-/m0/s1.
What are the key properties of 2-[(2S)-1-[8-cyclopropyl-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-cyclopropyl-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 409.49 g/mol, XLogP of 1.99, 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-cyclopropyl-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 11315807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).