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

C21H30BrN6O2+ — CID 143441317

IUPAC[1-[3-bromo-7-[(1-methoxypyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]methanol;ethane
SMILESCC.CO[n+]1cccc(CNc2cc(N3CCCCC3CO)nc3c(Br)cnn23)c1
InChIInChI=1S/C19H24BrN6O2.C2H6/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;1-2/h4-5,7,9,11-12,15,21,27H,2-3,6,8,10,13H2,1H3;1-2H3/q+1;
InChIKeyKHKQJASPFBGQRJ-UHFFFAOYSA-N
MW478.42 g/mol
LogP2.83
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;ethane

[1-[3-bromo-7-[(1-methoxypyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]methanol;ethane (PubChem CID 143441317) has the molecular formula C21H30BrN6O2+ and a molecular weight of 478.42 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;ethane.

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;ethane
PubChem CID143441317
Molecular FormulaC21H30BrN6O2+
Molecular Weight478.42 g/mol
Exact Mass477.16
IUPAC Name[1-[3-bromo-7-[(1-methoxypyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]methanol;ethane
SMILESCC.CO[n+]1cccc(CNc2cc(N3CCCCC3CO)nc3c(Br)cnn23)c1
InChIInChI=1S/C19H24BrN6O2.C2H6/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;1-2/h4-5,7,9,11-12,15,21,27H,2-3,6,8,10,13H2,1H3;1-2H3/q+1;
InChIKeyKHKQJASPFBGQRJ-UHFFFAOYSA-N
XLogP2.83
TPSA78.80 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.42
LogP ≤ 52.83
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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Related Compounds

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Samuraciclib
CID 91844733
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CID 137349544
2-[(2R)-1-[3-methyl-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol
CID 145989210
2-[(1S)-2-[3-ethyl-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]cyclohexyl]ethanol
CID 168269482
3-bromo-5-(piperidin-4-yl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 11303752
3-bromo-5-(piperidin-3-yl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 11395082
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CID 15667131
2-[1-[3-Ethyl-7-[(1-oxidopyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]ethanol
CID 16048554
1-(3-Bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl)ethanol
CID 21065569
3-bromo-5-piperazin-1-yl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 21067053
3-bromo-N5-methyl-N7-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidine-5,7-diamine
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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;ethane?
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;ethane (CID 143441317) is [1-[3-bromo-7-[(1-methoxypyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]methanol;ethane.
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;ethane?
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;ethane is CC.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;ethane?
The InChIKey is KHKQJASPFBGQRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24BrN6O2.C2H6/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;1-2/h4-5,7,9,11-12,15,21,27H,2-3,6,8,10,13H2,1H3;1-2H3/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;ethane?
[1-[3-bromo-7-[(1-methoxypyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]methanol;ethane has a molecular weight of 478.42 g/mol, XLogP of 2.83, 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;ethane is sourced from PubChem (CID 143441317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).