3-bromo-5-(2-fluorophenyl)-N-[(1-hydroxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(2-fluorophenyl)-N-[(1-hydroxypyridin-1-ium-4-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine

C36H28Br2F2N10O2+2 — CID 143441551

IUPAC3-bromo-5-(2-fluorophenyl)-N-[(1-hydroxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(2-fluorophenyl)-N-[(1-hydroxypyridin-1-ium-4-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
SMILESO[n+]1ccc(CNc2cc(-c3ccccc3F)nc3c(Br)cnn23)cc1.O[n+]1cccc(CNc2cc(-c3ccccc3F)nc3c(Br)cnn23)c1
InChIInChI=1S/2C18H14BrFN5O/c19-14-10-22-25-17(21-9-12-4-3-7-24(26)11-12)8-16(23-18(14)25)13-5-1-2-6-15(13)20;19-14-11-22-25-17(21-10-12-5-7-24(26)8-6-12)9-16(23-18(14)25)13-3-1-2-4-15(13)20/h1-8,10-11,21,26H,9H2;1-9,11,21,26H,10H2/q2*+1
InChIKeyMTYWUPHQGYTITE-UHFFFAOYSA-N
MW830.49 g/mol
LogP6.87
Rot. Bonds8

About 3-bromo-5-(2-fluorophenyl)-N-[(1-hydroxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(2-fluorophenyl)-N-[(1-hydroxypyridin-1-ium-4-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine

3-bromo-5-(2-fluorophenyl)-N-[(1-hydroxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(2-fluorophenyl)-N-[(1-hydroxypyridin-1-ium-4-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 143441551) has the molecular formula C36H28Br2F2N10O2+2 and a molecular weight of 830.49 g/mol. Its IUPAC name is 3-bromo-5-(2-fluorophenyl)-N-[(1-hydroxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(2-fluorophenyl)-N-[(1-hydroxypyridin-1-ium-4-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name3-bromo-5-(2-fluorophenyl)-N-[(1-hydroxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(2-fluorophenyl)-N-[(1-hydroxypyridin-1-ium-4-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
PubChem CID143441551
Molecular FormulaC36H28Br2F2N10O2+2
Molecular Weight830.49 g/mol
Exact Mass828.07
IUPAC Name3-bromo-5-(2-fluorophenyl)-N-[(1-hydroxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(2-fluorophenyl)-N-[(1-hydroxypyridin-1-ium-4-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
SMILESO[n+]1ccc(CNc2cc(-c3ccccc3F)nc3c(Br)cnn23)cc1.O[n+]1cccc(CNc2cc(-c3ccccc3F)nc3c(Br)cnn23)c1
InChIInChI=1S/2C18H14BrFN5O/c19-14-10-22-25-17(21-9-12-4-3-7-24(26)11-12)8-16(23-18(14)25)13-5-1-2-6-15(13)20;19-14-11-22-25-17(21-10-12-5-7-24(26)8-6-12)9-16(23-18(14)25)13-3-1-2-4-15(13)20/h1-8,10-11,21,26H,9H2;1-9,11,21,26H,10H2/q2*+1
InChIKeyMTYWUPHQGYTITE-UHFFFAOYSA-N
XLogP6.87
TPSA132.66 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500830.49
LogP ≤ 56.87
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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-phenyl-N-(pyridin-3-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 10249180
3-bromo-5-phenyl-N-(pyridin-4-ylmethyl)pyrazolo(1,5-a)pyrimidin-7-amine
CID 10339710
3-((3-Bromo-5-o-tolylpyrazolo(1,5-a)pyrimidin-7-ylamino)methyl)pyridine 1-oxide
CID 11304412
5-(2-fluorophenyl)-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 21066096
N-((2-aminopyrimidin-5-yl)methyl)-5-(2,6-difluorophenyl)-3-ethylpyrazolo(1,5-a)pyrimidin-7-amine
CID 44629554
1-{1-[4-(3-phenyl-5-pyrimidin-2-ylpyridin-2-yl)benzyl]piperidin-4-yl}-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 11191934
1-[1-({4-[3-phenyl-5-(pyridin-2-yl)pyridin-2-yl]phenyl}methyl)piperidin-4-yl]-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 11249673
3-(6-{[(1s)-1-(4-Fluorophenyl)ethyl]amino}pyrimidin-4-Yl)pyrazolo[1,5-A]pyrimidin-2-Amine
CID 44159834
(R)-3-(6-(1-(4-fluorophenyl)butylamino)pyrimidin-4-yl)pyrazolo[1,5-a]pyrimidin-2-amine
CID 44159000
(R)-3-(6-(1-(4-fluorophenyl)ethylamino)pyrimidin-4-yl)pyrazolo[1,5-a]pyrimidin-2-amine
CID 44160207
Plk4-IN-4
CID 168279678
(R)-3-(6-(1-(4-fluorophenyl)propylamino)pyrimidin-4-yl)pyrazolo[1,5-a]pyrimidin-2-amine
CID 45486142

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(2-fluorophenyl)-N-[(1-hydroxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(2-fluorophenyl)-N-[(1-hydroxypyridin-1-ium-4-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 3-bromo-5-(2-fluorophenyl)-N-[(1-hydroxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(2-fluorophenyl)-N-[(1-hydroxypyridin-1-ium-4-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine (CID 143441551) is 3-bromo-5-(2-fluorophenyl)-N-[(1-hydroxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(2-fluorophenyl)-N-[(1-hydroxypyridin-1-ium-4-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for 3-bromo-5-(2-fluorophenyl)-N-[(1-hydroxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(2-fluorophenyl)-N-[(1-hydroxypyridin-1-ium-4-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 3-bromo-5-(2-fluorophenyl)-N-[(1-hydroxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(2-fluorophenyl)-N-[(1-hydroxypyridin-1-ium-4-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine is O[n+]1ccc(CNc2cc(-c3ccccc3F)nc3c(Br)cnn23)cc1.O[n+]1cccc(CNc2cc(-c3ccccc3F)nc3c(Br)cnn23)c1.
What is the InChIKey of 3-bromo-5-(2-fluorophenyl)-N-[(1-hydroxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(2-fluorophenyl)-N-[(1-hydroxypyridin-1-ium-4-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is MTYWUPHQGYTITE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C18H14BrFN5O/c19-14-10-22-25-17(21-9-12-4-3-7-24(26)11-12)8-16(23-18(14)25)13-5-1-2-6-15(13)20;19-14-11-22-25-17(21-10-12-5-7-24(26)8-6-12)9-16(23-18(14)25)13-3-1-2-4-15(13)20/h1-8,10-11,21,26H,9H2;1-9,11,21,26H,10H2/q2*+1.
What are the key properties of 3-bromo-5-(2-fluorophenyl)-N-[(1-hydroxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(2-fluorophenyl)-N-[(1-hydroxypyridin-1-ium-4-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine?
3-bromo-5-(2-fluorophenyl)-N-[(1-hydroxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(2-fluorophenyl)-N-[(1-hydroxypyridin-1-ium-4-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 830.49 g/mol, XLogP of 6.87, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(2-fluorophenyl)-N-[(1-hydroxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-5-(2-fluorophenyl)-N-[(1-hydroxypyridin-1-ium-4-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 143441551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).