[(2S)-1-[3-bromo-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]methanol

C17H19BrN6O2 — CID 11327571

IUPAC[(2S)-1-[3-bromo-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]methanol
SMILES[O-][n+]1cccc(CNc2cc(N3CCC[C@H]3CO)nc3c(Br)cnn23)c1
InChIInChI=1S/C17H19BrN6O2/c18-14-9-20-24-15(19-8-12-3-1-5-22(26)10-12)7-16(21-17(14)24)23-6-2-4-13(23)11-25/h1,3,5,7,9-10,13,19,25H,2,4,6,8,11H2/t13-/m0/s1
InChIKeyOPZNUALVLWRRCX-ZDUSSCGKSA-N
MW419.28 g/mol
LogP1.70
Rot. Bonds5

About [(2S)-1-[3-bromo-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]methanol

[(2S)-1-[3-bromo-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]methanol (PubChem CID 11327571) has the molecular formula C17H19BrN6O2 and a molecular weight of 419.28 g/mol. Its IUPAC name is [(2S)-1-[3-bromo-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[(2S)-1-[3-bromo-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]methanol
PubChem CID11327571
Molecular FormulaC17H19BrN6O2
Molecular Weight419.28 g/mol
Exact Mass418.08
IUPAC Name[(2S)-1-[3-bromo-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]methanol
SMILES[O-][n+]1cccc(CNc2cc(N3CCC[C@H]3CO)nc3c(Br)cnn23)c1
InChIInChI=1S/C17H19BrN6O2/c18-14-9-20-24-15(19-8-12-3-1-5-22(26)10-12)7-16(21-17(14)24)23-6-2-4-13(23)11-25/h1,3,5,7,9-10,13,19,25H,2,4,6,8,11H2/t13-/m0/s1
InChIKeyOPZNUALVLWRRCX-ZDUSSCGKSA-N
XLogP1.70
TPSA92.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.28
LogP ≤ 51.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 [(2S)-1-[3-bromo-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]methanol?
The IUPAC name of [(2S)-1-[3-bromo-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]methanol (CID 11327571) is [(2S)-1-[3-bromo-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]methanol.
What is the SMILES notation for [(2S)-1-[3-bromo-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]methanol?
The canonical SMILES for [(2S)-1-[3-bromo-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]methanol is [O-][n+]1cccc(CNc2cc(N3CCC[C@H]3CO)nc3c(Br)cnn23)c1.
What is the InChIKey of [(2S)-1-[3-bromo-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]methanol?
The InChIKey is OPZNUALVLWRRCX-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H19BrN6O2/c18-14-9-20-24-15(19-8-12-3-1-5-22(26)10-12)7-16(21-17(14)24)23-6-2-4-13(23)11-25/h1,3,5,7,9-10,13,19,25H,2,4,6,8,11H2/t13-/m0/s1.
What are the key properties of [(2S)-1-[3-bromo-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]methanol?
[(2S)-1-[3-bromo-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]methanol has a molecular weight of 419.28 g/mol, XLogP of 1.70, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[3-bromo-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 11327571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).