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

C19H24BrN6O2+ — CID 58812669

IUPAC[1-[3-bromo-7-[(1-methoxypyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]methanol
SMILESCO[n+]1cccc(CNc2cc(N3CCCCC3CO)nc3c(Br)cnn23)c1
InChIInChI=1S/C19H24BrN6O2/c1-28-24-7-4-5-14(12-24)10-21-17-9-18(23-19-16(20)11-22-26(17)19)25-8-3-2-6-15(25)13-27/h4-5,7,9,11-12,15,21,27H,2-3,6,8,10,13H2,1H3/q+1
InChIKeyKMYDTDIGNCGCRR-UHFFFAOYSA-N
MW448.35 g/mol
LogP1.80
Rot. Bonds6

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

[1-[3-bromo-7-[(1-methoxypyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]methanol (PubChem CID 58812669) has the molecular formula C19H24BrN6O2+ and a molecular weight of 448.35 g/mol. Its IUPAC name is [1-[3-bromo-7-[(1-methoxypyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]methanol.

Molecular Properties

Compound Name[1-[3-bromo-7-[(1-methoxypyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]methanol
PubChem CID58812669
Molecular FormulaC19H24BrN6O2+
Molecular Weight448.35 g/mol
Exact Mass447.11
IUPAC Name[1-[3-bromo-7-[(1-methoxypyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]methanol
SMILESCO[n+]1cccc(CNc2cc(N3CCCCC3CO)nc3c(Br)cnn23)c1
InChIInChI=1S/C19H24BrN6O2/c1-28-24-7-4-5-14(12-24)10-21-17-9-18(23-19-16(20)11-22-26(17)19)25-8-3-2-6-15(25)13-27/h4-5,7,9,11-12,15,21,27H,2-3,6,8,10,13H2,1H3/q+1
InChIKeyKMYDTDIGNCGCRR-UHFFFAOYSA-N
XLogP1.80
TPSA78.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.35
LogP ≤ 51.80
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 [1-[3-bromo-7-[(1-methoxypyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]methanol?
The IUPAC name of [1-[3-bromo-7-[(1-methoxypyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]methanol (CID 58812669) is [1-[3-bromo-7-[(1-methoxypyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]methanol.
What is the SMILES notation for [1-[3-bromo-7-[(1-methoxypyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]methanol?
The canonical SMILES for [1-[3-bromo-7-[(1-methoxypyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]methanol is CO[n+]1cccc(CNc2cc(N3CCCCC3CO)nc3c(Br)cnn23)c1.
What is the InChIKey of [1-[3-bromo-7-[(1-methoxypyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]methanol?
The InChIKey is KMYDTDIGNCGCRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24BrN6O2/c1-28-24-7-4-5-14(12-24)10-21-17-9-18(23-19-16(20)11-22-26(17)19)25-8-3-2-6-15(25)13-27/h4-5,7,9,11-12,15,21,27H,2-3,6,8,10,13H2,1H3/q+1.
What are the key properties of [1-[3-bromo-7-[(1-methoxypyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]methanol?
[1-[3-bromo-7-[(1-methoxypyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]methanol has a molecular weight of 448.35 g/mol, XLogP of 1.80, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-bromo-7-[(1-methoxypyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]methanol is sourced from PubChem (CID 58812669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).