3-bromo-N-[[1-hydroxy-6-(2-methoxyethylamino)pyridin-1-ium-3-yl]methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-N-[[1-hydroxy-6-(methylamino)pyridin-1-ium-3-yl]methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine

C40H40Br2N12O3+2 — CID 157169851

IUPAC3-bromo-N-[[1-hydroxy-6-(2-methoxyethylamino)pyridin-1-ium-3-yl]methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-N-[[1-hydroxy-6-(methylamino)pyridin-1-ium-3-yl]methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
SMILESCNc1ccc(CNc2cc(-c3ccccc3)nc3c(Br)cnn23)c[n+]1O.COCCNc1ccc(CNc2cc(-c3ccccc3)nc3c(Br)cnn23)c[n+]1O
InChIInChI=1S/C21H21BrN6O2.C19H17BrN6O/c1-30-10-9-23-19-8-7-15(14-27(19)29)12-24-20-11-18(16-5-3-2-4-6-16)26-21-17(22)13-25-28(20)21;1-21-17-8-7-13(12-25(17)27)10-22-18-9-16(14-5-3-2-4-6-14)24-19-15(20)11-23-26(18)19/h2-8,11,13-14,29H,9-10,12H2,1H3,(H,24,25,26);2-9,11-12,27H,10H2,1H3,(H,22,23,24)/p+2
InChIKeyFFMYUWMPVFERMP-UHFFFAOYSA-P
MW896.65 g/mol
LogP6.69
Rot. Bonds13

About 3-bromo-N-[[1-hydroxy-6-(2-methoxyethylamino)pyridin-1-ium-3-yl]methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-N-[[1-hydroxy-6-(methylamino)pyridin-1-ium-3-yl]methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine

3-bromo-N-[[1-hydroxy-6-(2-methoxyethylamino)pyridin-1-ium-3-yl]methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-N-[[1-hydroxy-6-(methylamino)pyridin-1-ium-3-yl]methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine (PubChem CID 157169851) has the molecular formula C40H40Br2N12O3+2 and a molecular weight of 896.65 g/mol. Its IUPAC name is 3-bromo-N-[[1-hydroxy-6-(2-methoxyethylamino)pyridin-1-ium-3-yl]methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-N-[[1-hydroxy-6-(methylamino)pyridin-1-ium-3-yl]methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine.

Molecular Properties

Compound Name3-bromo-N-[[1-hydroxy-6-(2-methoxyethylamino)pyridin-1-ium-3-yl]methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-N-[[1-hydroxy-6-(methylamino)pyridin-1-ium-3-yl]methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
PubChem CID157169851
Molecular FormulaC40H40Br2N12O3+2
Molecular Weight896.65 g/mol
Exact Mass894.17
IUPAC Name3-bromo-N-[[1-hydroxy-6-(2-methoxyethylamino)pyridin-1-ium-3-yl]methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-N-[[1-hydroxy-6-(methylamino)pyridin-1-ium-3-yl]methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
SMILESCNc1ccc(CNc2cc(-c3ccccc3)nc3c(Br)cnn23)c[n+]1O.COCCNc1ccc(CNc2cc(-c3ccccc3)nc3c(Br)cnn23)c[n+]1O
InChIInChI=1S/C21H21BrN6O2.C19H17BrN6O/c1-30-10-9-23-19-8-7-15(14-27(19)29)12-24-20-11-18(16-5-3-2-4-6-16)26-21-17(22)13-25-28(20)21;1-21-17-8-7-13(12-25(17)27)10-22-18-9-16(14-5-3-2-4-6-14)24-19-15(20)11-23-26(18)19/h2-8,11,13-14,29H,9-10,12H2,1H3,(H,24,25,26);2-9,11-12,27H,10H2,1H3,(H,22,23,24)/p+2
InChIKeyFFMYUWMPVFERMP-UHFFFAOYSA-P
XLogP6.69
TPSA165.95 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms57
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500896.65
LogP ≤ 56.69
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 3-bromo-N-[[1-hydroxy-6-(2-methoxyethylamino)pyridin-1-ium-3-yl]methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-N-[[1-hydroxy-6-(methylamino)pyridin-1-ium-3-yl]methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine with MolForge

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Related Compounds

3-bromo-N-[[6-[2-(dimethylamino)ethoxy]-1-hydroxypyridin-1-ium-3-yl]methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
CID 21067197
3-bromo-N-[[6-(2-methoxyethylamino)-3-pyridinyl]methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine;N-[5-[[(3-bromo-5-phenylpyrazolo[1,5-a]pyrimidin-7-yl)amino]methyl]-2-pyridinyl]-N',N'-dimethylethane-1,2-diamine
CID 157275730
3-bromo-7-chloro-5-phenylpyrazolo[1,5-a]pyrimidine;3-bromo-5-phenyl-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 158192871
3-bromo-5-(2-fluorophenyl)-N-[(1-hydroxypyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 21066966
3-bromo-5-chloro-N-(2-methoxyethyl)pyrazolo[1,5-a]pyrimidin-7-amine
CID 118452773
1-[4-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]pyridin-1-ium-1-yl]ethanone
CID 58828967
3-bromo-N-(4-methylphenyl)-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
CID 118131950
3-bromo-5-methoxy-N-[(1-oxidopyridin-1-ium-3-yl)methyl]pyrazolo[1,5-a]pyrimidin-7-amine
CID 21067039
methyl 3-bromo-5-phenylpyrazolo[1,5-a]pyrimidine-7-carboxylate
CID 19916288
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
N-[(6-amino-3-pyridinyl)methyl]-3-methyl-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine
CID 143441491
2-[[3-bromo-7-[[4-(methylamino)phenyl]methylamino]pyrazolo[1,5-a]pyrimidin-5-yl]amino]ethanol
CID 143090038

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[[1-hydroxy-6-(2-methoxyethylamino)pyridin-1-ium-3-yl]methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-N-[[1-hydroxy-6-(methylamino)pyridin-1-ium-3-yl]methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine?
The IUPAC name of 3-bromo-N-[[1-hydroxy-6-(2-methoxyethylamino)pyridin-1-ium-3-yl]methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-N-[[1-hydroxy-6-(methylamino)pyridin-1-ium-3-yl]methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine (CID 157169851) is 3-bromo-N-[[1-hydroxy-6-(2-methoxyethylamino)pyridin-1-ium-3-yl]methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-N-[[1-hydroxy-6-(methylamino)pyridin-1-ium-3-yl]methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine.
What is the SMILES notation for 3-bromo-N-[[1-hydroxy-6-(2-methoxyethylamino)pyridin-1-ium-3-yl]methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-N-[[1-hydroxy-6-(methylamino)pyridin-1-ium-3-yl]methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine?
The canonical SMILES for 3-bromo-N-[[1-hydroxy-6-(2-methoxyethylamino)pyridin-1-ium-3-yl]methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-N-[[1-hydroxy-6-(methylamino)pyridin-1-ium-3-yl]methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine is CNc1ccc(CNc2cc(-c3ccccc3)nc3c(Br)cnn23)c[n+]1O.COCCNc1ccc(CNc2cc(-c3ccccc3)nc3c(Br)cnn23)c[n+]1O.
What is the InChIKey of 3-bromo-N-[[1-hydroxy-6-(2-methoxyethylamino)pyridin-1-ium-3-yl]methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-N-[[1-hydroxy-6-(methylamino)pyridin-1-ium-3-yl]methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine?
The InChIKey is FFMYUWMPVFERMP-UHFFFAOYSA-P. The full InChI is InChI=1S/C21H21BrN6O2.C19H17BrN6O/c1-30-10-9-23-19-8-7-15(14-27(19)29)12-24-20-11-18(16-5-3-2-4-6-16)26-21-17(22)13-25-28(20)21;1-21-17-8-7-13(12-25(17)27)10-22-18-9-16(14-5-3-2-4-6-14)24-19-15(20)11-23-26(18)19/h2-8,11,13-14,29H,9-10,12H2,1H3,(H,24,25,26);2-9,11-12,27H,10H2,1H3,(H,22,23,24)/p+2.
What are the key properties of 3-bromo-N-[[1-hydroxy-6-(2-methoxyethylamino)pyridin-1-ium-3-yl]methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-N-[[1-hydroxy-6-(methylamino)pyridin-1-ium-3-yl]methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine?
3-bromo-N-[[1-hydroxy-6-(2-methoxyethylamino)pyridin-1-ium-3-yl]methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-N-[[1-hydroxy-6-(methylamino)pyridin-1-ium-3-yl]methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine has a molecular weight of 896.65 g/mol, XLogP of 6.69, 13 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[[1-hydroxy-6-(2-methoxyethylamino)pyridin-1-ium-3-yl]methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine;3-bromo-N-[[1-hydroxy-6-(methylamino)pyridin-1-ium-3-yl]methyl]-5-phenylpyrazolo[1,5-a]pyrimidin-7-amine is sourced from PubChem (CID 157169851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).