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

C19H24BrN6O+ — CID 90046007

IUPAC[1-[3-bromo-7-[(1-methylpyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]methanol
SMILESC[n+]1cccc(CNc2cc(N3CCCCC3CO)nc3c(Br)cnn23)c1
InChIInChI=1S/C19H24BrN6O/c1-24-7-4-5-14(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
InChIKeyAHWIZQCTLMWIGD-UHFFFAOYSA-N
MW432.35 g/mol
LogP2.28
Rot. Bonds5

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

[1-[3-bromo-7-[(1-methylpyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]methanol (PubChem CID 90046007) has the molecular formula C19H24BrN6O+ and a molecular weight of 432.35 g/mol. Its IUPAC name is [1-[3-bromo-7-[(1-methylpyridin-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-methylpyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]methanol
PubChem CID90046007
Molecular FormulaC19H24BrN6O+
Molecular Weight432.35 g/mol
Exact Mass431.12
IUPAC Name[1-[3-bromo-7-[(1-methylpyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]methanol
SMILESC[n+]1cccc(CNc2cc(N3CCCCC3CO)nc3c(Br)cnn23)c1
InChIInChI=1S/C19H24BrN6O/c1-24-7-4-5-14(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
InChIKeyAHWIZQCTLMWIGD-UHFFFAOYSA-N
XLogP2.28
TPSA69.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.35
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(2R)-1-[3-bromo-7-[(1-methylpyrimidin-1-ium-5-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol
CID 90046008
3-bromo-N-[(1-hydroxypyridin-1-ium-3-yl)methyl]-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-amine;ethane;propan-2-ol
CID 145499943
3-bromo-5-N-cyclopropyl-7-N-[(1-methoxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-diamine;(2S)-2-[[3-bromo-7-[(1-methoxypyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]-3-methylbutan-1-ol;(2S)-2-[[3-bromo-7-[(1-methoxypyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]pentan-1-ol;2-[1-[3-bromo-7-[(1-methoxypyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol;[1-[3-bromo-7-[(1-methoxypyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]methanol
CID 158863660
3-ethyl-N-[(1-hydroxypyridin-1-ium-3-yl)methyl]-5-[(2S)-2-(2-methoxyethyl)piperidin-1-yl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 144762830
3-bromo-N-(pyridin-3-ylmethyl)-5-(2-pyridin-3-ylpiperidin-1-yl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 21067166
3-ethyl-5-[(2S)-2-methylpiperidin-1-yl]-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 176735359
3-bromo-5-N-cyclobutyl-7-N-[(1-hydroxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-diamine;ethane
CID 143090328
CID 71148289
CID 71148289
CID 163608231
CID 163608231
3-bromo-5-N-cyclopropyl-7-N-[(1-methoxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-diamine
CID 58812679
3-bromo-5-piperidin-1-yl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;ethane;pyridine
CID 143440446
5-(2-bicyclo[2.2.1]heptanyl)-3-bromo-N-[(1-hydroxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 90047975

Frequently Asked Questions

What is the IUPAC name of [1-[3-bromo-7-[(1-methylpyridin-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-methylpyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]methanol (CID 90046007) is [1-[3-bromo-7-[(1-methylpyridin-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-methylpyridin-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-methylpyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]methanol is C[n+]1cccc(CNc2cc(N3CCCCC3CO)nc3c(Br)cnn23)c1.
What is the InChIKey of [1-[3-bromo-7-[(1-methylpyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]methanol?
The InChIKey is AHWIZQCTLMWIGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24BrN6O/c1-24-7-4-5-14(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-methylpyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]methanol?
[1-[3-bromo-7-[(1-methylpyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]methanol has a molecular weight of 432.35 g/mol, XLogP of 2.28, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-bromo-7-[(1-methylpyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]methanol is sourced from PubChem (CID 90046007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).