3-bromo-N-[(1-hydroxypyridin-1-ium-3-yl)methyl]-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-amine;ethane;propan-2-ol

C21H32BrN6O2+ — CID 145499943

IUPAC3-bromo-N-[(1-hydroxypyridin-1-ium-3-yl)methyl]-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-amine;ethane;propan-2-ol
SMILESCC.CC(C)O.O[n+]1cccc(CNc2cc(N3CCCC3)nc3c(Br)cnn23)c1
InChIInChI=1S/C16H18BrN6O.C3H8O.C2H6/c17-13-10-19-23-14(18-9-12-4-3-7-22(24)11-12)8-15(20-16(13)23)21-5-1-2-6-21;1-3(2)4;1-2/h3-4,7-8,10-11,18,24H,1-2,5-6,9H2;3-4H,1-2H3;1-2H3/q+1;;
InChIKeyMMSIDHRTYAVMPX-UHFFFAOYSA-N
MW480.43 g/mol
LogP3.64
Rot. Bonds4

About 3-bromo-N-[(1-hydroxypyridin-1-ium-3-yl)methyl]-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-amine;ethane;propan-2-ol

3-bromo-N-[(1-hydroxypyridin-1-ium-3-yl)methyl]-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-amine;ethane;propan-2-ol (PubChem CID 145499943) has the molecular formula C21H32BrN6O2+ and a molecular weight of 480.43 g/mol. Its IUPAC name is 3-bromo-N-[(1-hydroxypyridin-1-ium-3-yl)methyl]-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-amine;ethane;propan-2-ol.

Molecular Properties

Compound Name3-bromo-N-[(1-hydroxypyridin-1-ium-3-yl)methyl]-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-amine;ethane;propan-2-ol
PubChem CID145499943
Molecular FormulaC21H32BrN6O2+
Molecular Weight480.43 g/mol
Exact Mass479.18
IUPAC Name3-bromo-N-[(1-hydroxypyridin-1-ium-3-yl)methyl]-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-amine;ethane;propan-2-ol
SMILESCC.CC(C)O.O[n+]1cccc(CNc2cc(N3CCCC3)nc3c(Br)cnn23)c1
InChIInChI=1S/C16H18BrN6O.C3H8O.C2H6/c17-13-10-19-23-14(18-9-12-4-3-7-22(24)11-12)8-15(20-16(13)23)21-5-1-2-6-21;1-3(2)4;1-2/h3-4,7-8,10-11,18,24H,1-2,5-6,9H2;3-4H,1-2H3;1-2H3/q+1;;
InChIKeyMMSIDHRTYAVMPX-UHFFFAOYSA-N
XLogP3.64
TPSA89.80 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.43
LogP ≤ 53.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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
3-bromo-5-piperidin-1-yl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine;ethane;pyridine
CID 143440446
[1-[3-bromo-7-[(1-methylpyridin-1-ium-3-yl)methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-2-yl]methanol
CID 90046007
3-bromo-5-(2-fluorophenyl)-N-[(1-hydroxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 21066966
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
3-ethyl-N-[(1-hydroxypyridin-1-ium-3-yl)methyl]-5-propan-2-ylpyrazolo[1,5-a]pyrimidin-7-amine
CID 21067231
3-bromo-5-(3-methylpiperidin-1-yl)-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 143090567
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-5-methoxy-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 21067039
3-bromo-5-N-cyclopropyl-7-N-[(1-methoxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidine-5,7-diamine
CID 58812679
ethanol;3-ethyl-5-piperidin-1-yl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 145499610
3-bromo-5-[4-[1-(furan-2-yl)ethenyl]piperazin-1-yl]-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 89365469

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(1-hydroxypyridin-1-ium-3-yl)methyl]-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-amine;ethane;propan-2-ol?
The IUPAC name of 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) is 3-bromo-N-[(1-hydroxypyridin-1-ium-3-yl)methyl]-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-amine;ethane;propan-2-ol.
What is the SMILES notation for 3-bromo-N-[(1-hydroxypyridin-1-ium-3-yl)methyl]-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-amine;ethane;propan-2-ol?
The canonical SMILES for 3-bromo-N-[(1-hydroxypyridin-1-ium-3-yl)methyl]-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-amine;ethane;propan-2-ol is CC.CC(C)O.O[n+]1cccc(CNc2cc(N3CCCC3)nc3c(Br)cnn23)c1.
What is the InChIKey of 3-bromo-N-[(1-hydroxypyridin-1-ium-3-yl)methyl]-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-amine;ethane;propan-2-ol?
The InChIKey is MMSIDHRTYAVMPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN6O.C3H8O.C2H6/c17-13-10-19-23-14(18-9-12-4-3-7-22(24)11-12)8-15(20-16(13)23)21-5-1-2-6-21;1-3(2)4;1-2/h3-4,7-8,10-11,18,24H,1-2,5-6,9H2;3-4H,1-2H3;1-2H3/q+1;;.
What are the key properties of 3-bromo-N-[(1-hydroxypyridin-1-ium-3-yl)methyl]-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-amine;ethane;propan-2-ol?
3-bromo-N-[(1-hydroxypyridin-1-ium-3-yl)methyl]-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-amine;ethane;propan-2-ol has a molecular weight of 480.43 g/mol, XLogP of 3.64, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(1-hydroxypyridin-1-ium-3-yl)methyl]-5-pyrrolidin-1-ylpyrazolo[1,5-a]pyrimidin-7-amine;ethane;propan-2-ol is sourced from PubChem (CID 145499943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).