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

C18H22BrN6O2+ — CID 58812668

IUPAC[(2S)-1-[3-bromo-7-[(1-methoxypyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]methanol
SMILESCO[n+]1cccc(CNc2cc(N3CCC[C@H]3CO)nc3c(Br)cnn23)c1
InChIInChI=1S/C18H22BrN6O2/c1-27-23-6-2-4-13(11-23)9-20-16-8-17(24-7-3-5-14(24)12-26)22-18-15(19)10-21-25(16)18/h2,4,6,8,10-11,14,20,26H,3,5,7,9,12H2,1H3/q+1/t14-/m0/s1
InChIKeySXVNMZDZNVANHU-AWEZNQCLSA-N
MW434.32 g/mol
LogP1.41
Rot. Bonds6

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

[(2S)-1-[3-bromo-7-[(1-methoxypyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]methanol (PubChem CID 58812668) has the molecular formula C18H22BrN6O2+ and a molecular weight of 434.32 g/mol. Its IUPAC name is [(2S)-1-[3-bromo-7-[(1-methoxypyridin-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-methoxypyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]methanol
PubChem CID58812668
Molecular FormulaC18H22BrN6O2+
Molecular Weight434.32 g/mol
Exact Mass433.10
IUPAC Name[(2S)-1-[3-bromo-7-[(1-methoxypyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]methanol
SMILESCO[n+]1cccc(CNc2cc(N3CCC[C@H]3CO)nc3c(Br)cnn23)c1
InChIInChI=1S/C18H22BrN6O2/c1-27-23-6-2-4-13(11-23)9-20-16-8-17(24-7-3-5-14(24)12-26)22-18-15(19)10-21-25(16)18/h2,4,6,8,10-11,14,20,26H,3,5,7,9,12H2,1H3/q+1/t14-/m0/s1
InChIKeySXVNMZDZNVANHU-AWEZNQCLSA-N
XLogP1.41
TPSA78.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.32
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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-methoxypyridin-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-methoxypyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]methanol (CID 58812668) is [(2S)-1-[3-bromo-7-[(1-methoxypyridin-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-methoxypyridin-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-methoxypyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]methanol is CO[n+]1cccc(CNc2cc(N3CCC[C@H]3CO)nc3c(Br)cnn23)c1.
What is the InChIKey of [(2S)-1-[3-bromo-7-[(1-methoxypyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]methanol?
The InChIKey is SXVNMZDZNVANHU-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H22BrN6O2/c1-27-23-6-2-4-13(11-23)9-20-16-8-17(24-7-3-5-14(24)12-26)22-18-15(19)10-21-25(16)18/h2,4,6,8,10-11,14,20,26H,3,5,7,9,12H2,1H3/q+1/t14-/m0/s1.
What are the key properties of [(2S)-1-[3-bromo-7-[(1-methoxypyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]methanol?
[(2S)-1-[3-bromo-7-[(1-methoxypyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]methanol has a molecular weight of 434.32 g/mol, XLogP of 1.41, 6 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-methoxypyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]pyrrolidin-2-yl]methanol is sourced from PubChem (CID 58812668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).