5-(5-bromo-1-methylpyrazol-4-yl)-N,7-dimethylimidazo[5,1-f][1,2,4]triazin-4-amine;5-[5-[4-(difluoromethyl)phenyl]-1-methylpyrazol-4-yl]-N,7-dimethylimidazo[5,1-f][1,2,4]triazin-4-amine;(4-formylphenyl)boronic acid;4-[1-methyl-4-[7-methyl-4-(methylamino)imidazo[5,1-f][1,2,4]triazin-5-yl]pyrazol-5-yl]benzaldehyde

C54H53BBrF2N21O4 — CID 159659563

IUPAC5-(5-bromo-1-methylpyrazol-4-yl)-N,7-dimethylimidazo[5,1-f][1,2,4]triazin-4-amine;5-[5-[4-(difluoromethyl)phenyl]-1-methylpyrazol-4-yl]-N,7-dimethylimidazo[5,1-f][1,2,4]triazin-4-amine;(4-formylphenyl)boronic acid;4-[1-methyl-4-[7-methyl-4-(methylamino)imidazo[5,1-f][1,2,4]triazin-5-yl]pyrazol-5-yl]benzaldehyde
SMILESCNc1ncnn2c(C)nc(-c3cnn(C)c3-c3ccc(C(F)F)cc3)c12.CNc1ncnn2c(C)nc(-c3cnn(C)c3-c3ccc(C=O)cc3)c12.CNc1ncnn2c(C)nc(-c3cnn(C)c3Br)c12.O=Cc1ccc(B(O)O)cc1
InChIInChI=1S/C18H17F2N7.C18H17N7O.C11H12BrN7.C7H7BO3/c1-10-25-14(16-18(21-2)22-9-24-27(10)16)13-8-23-26(3)15(13)11-4-6-12(7-5-11)17(19)20;1-11-23-15(17-18(19-2)20-10-22-25(11)17)14-8-21-24(3)16(14)13-6-4-12(9-26)5-7-13;1-6-17-8(7-4-15-18(3)10(7)12)9-11(13-2)14-5-16-19(6)9;9-5-6-1-3-7(4-2-6)8(10)11/h4-9,17H,1-3H3,(H,21,22,24);4-10H,1-3H3,(H,19,20,22);4-5H,1-3H3,(H,13,14,16);1-5,10-11H
InChIKeyMSPXJKAVXMLTHT-UHFFFAOYSA-N
MW1188.87 g/mol
LogP6.65
Rot. Bonds12

About 5-(5-bromo-1-methylpyrazol-4-yl)-N,7-dimethylimidazo[5,1-f][1,2,4]triazin-4-amine;5-[5-[4-(difluoromethyl)phenyl]-1-methylpyrazol-4-yl]-N,7-dimethylimidazo[5,1-f][1,2,4]triazin-4-amine;(4-formylphenyl)boronic acid;4-[1-methyl-4-[7-methyl-4-(methylamino)imidazo[5,1-f][1,2,4]triazin-5-yl]pyrazol-5-yl]benzaldehyde

5-(5-bromo-1-methylpyrazol-4-yl)-N,7-dimethylimidazo[5,1-f][1,2,4]triazin-4-amine;5-[5-[4-(difluoromethyl)phenyl]-1-methylpyrazol-4-yl]-N,7-dimethylimidazo[5,1-f][1,2,4]triazin-4-amine;(4-formylphenyl)boronic acid;4-[1-methyl-4-[7-methyl-4-(methylamino)imidazo[5,1-f][1,2,4]triazin-5-yl]pyrazol-5-yl]benzaldehyde (PubChem CID 159659563) has the molecular formula C54H53BBrF2N21O4 and a molecular weight of 1188.87 g/mol. Its IUPAC name is 5-(5-bromo-1-methylpyrazol-4-yl)-N,7-dimethylimidazo[5,1-f][1,2,4]triazin-4-amine;5-[5-[4-(difluoromethyl)phenyl]-1-methylpyrazol-4-yl]-N,7-dimethylimidazo[5,1-f][1,2,4]triazin-4-amine;(4-formylphenyl)boronic acid;4-[1-methyl-4-[7-methyl-4-(methylamino)imidazo[5,1-f][1,2,4]triazin-5-yl]pyrazol-5-yl]benzaldehyde.

Molecular Properties

Compound Name5-(5-bromo-1-methylpyrazol-4-yl)-N,7-dimethylimidazo[5,1-f][1,2,4]triazin-4-amine;5-[5-[4-(difluoromethyl)phenyl]-1-methylpyrazol-4-yl]-N,7-dimethylimidazo[5,1-f][1,2,4]triazin-4-amine;(4-formylphenyl)boronic acid;4-[1-methyl-4-[7-methyl-4-(methylamino)imidazo[5,1-f][1,2,4]triazin-5-yl]pyrazol-5-yl]benzaldehyde
PubChem CID159659563
Molecular FormulaC54H53BBrF2N21O4
Molecular Weight1188.87 g/mol
Exact Mass1187.38
IUPAC Name5-(5-bromo-1-methylpyrazol-4-yl)-N,7-dimethylimidazo[5,1-f][1,2,4]triazin-4-amine;5-[5-[4-(difluoromethyl)phenyl]-1-methylpyrazol-4-yl]-N,7-dimethylimidazo[5,1-f][1,2,4]triazin-4-amine;(4-formylphenyl)boronic acid;4-[1-methyl-4-[7-methyl-4-(methylamino)imidazo[5,1-f][1,2,4]triazin-5-yl]pyrazol-5-yl]benzaldehyde
SMILESCNc1ncnn2c(C)nc(-c3cnn(C)c3-c3ccc(C(F)F)cc3)c12.CNc1ncnn2c(C)nc(-c3cnn(C)c3-c3ccc(C=O)cc3)c12.CNc1ncnn2c(C)nc(-c3cnn(C)c3Br)c12.O=Cc1ccc(B(O)O)cc1
InChIInChI=1S/C18H17F2N7.C18H17N7O.C11H12BrN7.C7H7BO3/c1-10-25-14(16-18(21-2)22-9-24-27(10)16)13-8-23-26(3)15(13)11-4-6-12(7-5-11)17(19)20;1-11-23-15(17-18(19-2)20-10-22-25(11)17)14-8-21-24(3)16(14)13-6-4-12(9-26)5-7-13;1-6-17-8(7-4-15-18(3)10(7)12)9-11(13-2)14-5-16-19(6)9;9-5-6-1-3-7(4-2-6)8(10)11/h4-9,17H,1-3H3,(H,21,22,24);4-10H,1-3H3,(H,19,20,22);4-5H,1-3H3,(H,13,14,16);1-5,10-11H
InChIKeyMSPXJKAVXMLTHT-UHFFFAOYSA-N
XLogP6.65
TPSA293.39 Ų
H-Bond Donors5
H-Bond Acceptors25
Rotatable Bonds12
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001188.87
LogP ≤ 56.65
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

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

Analyze 5-(5-bromo-1-methylpyrazol-4-yl)-N,7-dimethylimidazo[5,1-f][1,2,4]triazin-4-amine;5-[5-[4-(difluoromethyl)phenyl]-1-methylpyrazol-4-yl]-N,7-dimethylimidazo[5,1-f][1,2,4]triazin-4-amine;(4-formylphenyl)boronic acid;4-[1-methyl-4-[7-methyl-4-(methylamino)imidazo[5,1-f][1,2,4]triazin-5-yl]pyrazol-5-yl]benzaldehyde with MolForge

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Related Compounds

5-(5-bromo-1-methylpyrazol-4-yl)-N,7-dimethylimidazo[5,1-f][1,2,4]triazin-4-amine;N,7-dimethyl-5-[1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]imidazo[5,1-f][1,2,4]triazin-4-amine;[4-(trifluoromethyl)phenyl]boronic acid
CID 158696339
2-Cyclopropyl-1-[4-[6-(2-methylpyrazol-3-yl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]phenyl]ethanethione;4-[6-(2-methylpyrazol-3-yl)-8-(3,3,3-trifluoropropylamino)imidazo[1,2-b]pyridazin-3-yl]benzaldehyde
CID 159138334
5-(5-bromo-1-methylpyrazol-4-yl)-7-methyl-3H-imidazo[5,1-f][1,2,4]triazin-4-one;N,7-dimethyl-5-[1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]imidazo[5,1-f][1,2,4]triazin-4-amine;7-methyl-5-[1-methyl-5-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]-3H-imidazo[5,1-f][1,2,4]triazin-4-one;[4-(trifluoromethyl)phenyl]boronic acid
CID 159422189
3-Bromo-6-(2-methyl-4-pyridinyl)imidazo[1,2-b]pyridazine;3,3-difluoropiperidine;3-[4-[(3,3-difluoropiperidin-1-yl)methyl]phenyl]-6-(2-methyl-4-pyridinyl)imidazo[1,2-b]pyridazine;4-[6-(2-methyl-4-pyridinyl)imidazo[1,2-b]pyridazin-3-yl]benzaldehyde;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
CID 159869969
3-Bromo-6-pyridin-4-ylimidazo[1,2-b]pyridazine;3,3-difluoropiperidine;3-[4-[(3,3-difluoropiperidin-1-yl)methyl]phenyl]-6-pyridin-4-ylimidazo[1,2-b]pyridazine;4-(6-pyridin-4-ylimidazo[1,2-b]pyridazin-3-yl)benzaldehyde;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
CID 162245593
3-Bromo-6-(2-methyl-4-pyridinyl)imidazo[1,2-b]pyridazine;3,3-difluoropiperidine;3-[4-[(3,3-difluoropiperidin-1-yl)methyl]phenyl]-6-(2-methyl-4-pyridinyl)imidazo[1,2-b]pyridazine;methane;4-[6-(2-methyl-4-pyridinyl)imidazo[1,2-b]pyridazin-3-yl]benzaldehyde;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
CID 163736516
3-Bromo-6-pyridin-4-ylimidazo[1,2-b]pyridazine;3,3-difluoropiperidine;3-[4-[(3,3-difluoropiperidin-1-yl)methyl]phenyl]-6-pyridin-4-ylimidazo[1,2-b]pyridazine;methane;4-(6-pyridin-4-ylimidazo[1,2-b]pyridazin-3-yl)benzaldehyde;4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzaldehyde
CID 163879242
4-(2-aminopyrimidin-5-yl)-1-N-tert-butylbenzene-1,2-diamine;5-bromo-2-fluorobenzaldehyde;5-[1-tert-butyl-2-[5-(1,5-dimethylpyrazol-4-yl)-2-(1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;5-(1,5-dimethylpyrazol-4-yl)-2-fluorobenzaldehyde;5-(1,5-dimethylpyrazol-4-yl)-2-(1,2,4-triazol-1-yl)benzaldehyde;1,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;4H-imidazole
CID 157491728
7-bromo-2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridine;4-bromopyridine-2,3-diamine;[4-[[(4-tert-butylbenzoyl)amino]methyl]-3-fluorophenyl]boronic acid;4-tert-butyl-N-[[2-fluoro-4-[2-(1-methylpyrazol-4-yl)-1H-imidazo[4,5-b]pyridin-7-yl]phenyl]methyl]benzamide;1-methylpyrazole-4-carbaldehyde
CID 159555801

Frequently Asked Questions

What is the IUPAC name of 5-(5-bromo-1-methylpyrazol-4-yl)-N,7-dimethylimidazo[5,1-f][1,2,4]triazin-4-amine;5-[5-[4-(difluoromethyl)phenyl]-1-methylpyrazol-4-yl]-N,7-dimethylimidazo[5,1-f][1,2,4]triazin-4-amine;(4-formylphenyl)boronic acid;4-[1-methyl-4-[7-methyl-4-(methylamino)imidazo[5,1-f][1,2,4]triazin-5-yl]pyrazol-5-yl]benzaldehyde?
The IUPAC name of 5-(5-bromo-1-methylpyrazol-4-yl)-N,7-dimethylimidazo[5,1-f][1,2,4]triazin-4-amine;5-[5-[4-(difluoromethyl)phenyl]-1-methylpyrazol-4-yl]-N,7-dimethylimidazo[5,1-f][1,2,4]triazin-4-amine;(4-formylphenyl)boronic acid;4-[1-methyl-4-[7-methyl-4-(methylamino)imidazo[5,1-f][1,2,4]triazin-5-yl]pyrazol-5-yl]benzaldehyde (CID 159659563) is 5-(5-bromo-1-methylpyrazol-4-yl)-N,7-dimethylimidazo[5,1-f][1,2,4]triazin-4-amine;5-[5-[4-(difluoromethyl)phenyl]-1-methylpyrazol-4-yl]-N,7-dimethylimidazo[5,1-f][1,2,4]triazin-4-amine;(4-formylphenyl)boronic acid;4-[1-methyl-4-[7-methyl-4-(methylamino)imidazo[5,1-f][1,2,4]triazin-5-yl]pyrazol-5-yl]benzaldehyde.
What is the SMILES notation for 5-(5-bromo-1-methylpyrazol-4-yl)-N,7-dimethylimidazo[5,1-f][1,2,4]triazin-4-amine;5-[5-[4-(difluoromethyl)phenyl]-1-methylpyrazol-4-yl]-N,7-dimethylimidazo[5,1-f][1,2,4]triazin-4-amine;(4-formylphenyl)boronic acid;4-[1-methyl-4-[7-methyl-4-(methylamino)imidazo[5,1-f][1,2,4]triazin-5-yl]pyrazol-5-yl]benzaldehyde?
The canonical SMILES for 5-(5-bromo-1-methylpyrazol-4-yl)-N,7-dimethylimidazo[5,1-f][1,2,4]triazin-4-amine;5-[5-[4-(difluoromethyl)phenyl]-1-methylpyrazol-4-yl]-N,7-dimethylimidazo[5,1-f][1,2,4]triazin-4-amine;(4-formylphenyl)boronic acid;4-[1-methyl-4-[7-methyl-4-(methylamino)imidazo[5,1-f][1,2,4]triazin-5-yl]pyrazol-5-yl]benzaldehyde is CNc1ncnn2c(C)nc(-c3cnn(C)c3-c3ccc(C(F)F)cc3)c12.CNc1ncnn2c(C)nc(-c3cnn(C)c3-c3ccc(C=O)cc3)c12.CNc1ncnn2c(C)nc(-c3cnn(C)c3Br)c12.O=Cc1ccc(B(O)O)cc1.
What is the InChIKey of 5-(5-bromo-1-methylpyrazol-4-yl)-N,7-dimethylimidazo[5,1-f][1,2,4]triazin-4-amine;5-[5-[4-(difluoromethyl)phenyl]-1-methylpyrazol-4-yl]-N,7-dimethylimidazo[5,1-f][1,2,4]triazin-4-amine;(4-formylphenyl)boronic acid;4-[1-methyl-4-[7-methyl-4-(methylamino)imidazo[5,1-f][1,2,4]triazin-5-yl]pyrazol-5-yl]benzaldehyde?
The InChIKey is MSPXJKAVXMLTHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F2N7.C18H17N7O.C11H12BrN7.C7H7BO3/c1-10-25-14(16-18(21-2)22-9-24-27(10)16)13-8-23-26(3)15(13)11-4-6-12(7-5-11)17(19)20;1-11-23-15(17-18(19-2)20-10-22-25(11)17)14-8-21-24(3)16(14)13-6-4-12(9-26)5-7-13;1-6-17-8(7-4-15-18(3)10(7)12)9-11(13-2)14-5-16-19(6)9;9-5-6-1-3-7(4-2-6)8(10)11/h4-9,17H,1-3H3,(H,21,22,24);4-10H,1-3H3,(H,19,20,22);4-5H,1-3H3,(H,13,14,16);1-5,10-11H.
What are the key properties of 5-(5-bromo-1-methylpyrazol-4-yl)-N,7-dimethylimidazo[5,1-f][1,2,4]triazin-4-amine;5-[5-[4-(difluoromethyl)phenyl]-1-methylpyrazol-4-yl]-N,7-dimethylimidazo[5,1-f][1,2,4]triazin-4-amine;(4-formylphenyl)boronic acid;4-[1-methyl-4-[7-methyl-4-(methylamino)imidazo[5,1-f][1,2,4]triazin-5-yl]pyrazol-5-yl]benzaldehyde?
5-(5-bromo-1-methylpyrazol-4-yl)-N,7-dimethylimidazo[5,1-f][1,2,4]triazin-4-amine;5-[5-[4-(difluoromethyl)phenyl]-1-methylpyrazol-4-yl]-N,7-dimethylimidazo[5,1-f][1,2,4]triazin-4-amine;(4-formylphenyl)boronic acid;4-[1-methyl-4-[7-methyl-4-(methylamino)imidazo[5,1-f][1,2,4]triazin-5-yl]pyrazol-5-yl]benzaldehyde has a molecular weight of 1188.87 g/mol, XLogP of 6.65, 12 rotatable bonds, 5 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-bromo-1-methylpyrazol-4-yl)-N,7-dimethylimidazo[5,1-f][1,2,4]triazin-4-amine;5-[5-[4-(difluoromethyl)phenyl]-1-methylpyrazol-4-yl]-N,7-dimethylimidazo[5,1-f][1,2,4]triazin-4-amine;(4-formylphenyl)boronic acid;4-[1-methyl-4-[7-methyl-4-(methylamino)imidazo[5,1-f][1,2,4]triazin-5-yl]pyrazol-5-yl]benzaldehyde is sourced from PubChem (CID 159659563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).