3-bromo-6-(4-fluorophenyl)-5-(4-methylquinazolin-6-yl)pyridin-2-amine;6-(4-fluorophenyl)-3-(1-methylpyrazol-4-yl)-5-(4-methylquinazolin-6-yl)pyridin-2-amine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

C54H50BBrF2N12O2 — CID 163520049

IUPAC3-bromo-6-(4-fluorophenyl)-5-(4-methylquinazolin-6-yl)pyridin-2-amine;6-(4-fluorophenyl)-3-(1-methylpyrazol-4-yl)-5-(4-methylquinazolin-6-yl)pyridin-2-amine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
SMILESCc1ncnc2ccc(-c3cc(-c4cnn(C)c4)c(N)nc3-c3ccc(F)cc3)cc12.Cc1ncnc2ccc(-c3cc(Br)c(N)nc3-c3ccc(F)cc3)cc12.Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1
InChIInChI=1S/C24H19FN6.C20H14BrFN4.C10H17BN2O2/c1-14-19-9-16(5-8-22(19)28-13-27-14)20-10-21(17-11-29-31(2)12-17)24(26)30-23(20)15-3-6-18(25)7-4-15;1-11-15-8-13(4-7-18(15)25-10-24-11)16-9-17(21)20(23)26-19(16)12-2-5-14(22)6-3-12;1-9(2)10(3,4)15-11(14-9)8-6-12-13(5)7-8/h3-13H,1-2H3,(H2,26,30);2-10H,1H3,(H2,23,26);6-7H,1-5H3
InChIKeyDKABOXQQRCNNEP-UHFFFAOYSA-N
MW1027.79 g/mol
LogP10.66
Rot. Bonds6

About 3-bromo-6-(4-fluorophenyl)-5-(4-methylquinazolin-6-yl)pyridin-2-amine;6-(4-fluorophenyl)-3-(1-methylpyrazol-4-yl)-5-(4-methylquinazolin-6-yl)pyridin-2-amine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

3-bromo-6-(4-fluorophenyl)-5-(4-methylquinazolin-6-yl)pyridin-2-amine;6-(4-fluorophenyl)-3-(1-methylpyrazol-4-yl)-5-(4-methylquinazolin-6-yl)pyridin-2-amine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (PubChem CID 163520049) has the molecular formula C54H50BBrF2N12O2 and a molecular weight of 1027.79 g/mol. Its IUPAC name is 3-bromo-6-(4-fluorophenyl)-5-(4-methylquinazolin-6-yl)pyridin-2-amine;6-(4-fluorophenyl)-3-(1-methylpyrazol-4-yl)-5-(4-methylquinazolin-6-yl)pyridin-2-amine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

Molecular Properties

Compound Name3-bromo-6-(4-fluorophenyl)-5-(4-methylquinazolin-6-yl)pyridin-2-amine;6-(4-fluorophenyl)-3-(1-methylpyrazol-4-yl)-5-(4-methylquinazolin-6-yl)pyridin-2-amine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
PubChem CID163520049
Molecular FormulaC54H50BBrF2N12O2
Molecular Weight1027.79 g/mol
Exact Mass1026.34
IUPAC Name3-bromo-6-(4-fluorophenyl)-5-(4-methylquinazolin-6-yl)pyridin-2-amine;6-(4-fluorophenyl)-3-(1-methylpyrazol-4-yl)-5-(4-methylquinazolin-6-yl)pyridin-2-amine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
SMILESCc1ncnc2ccc(-c3cc(-c4cnn(C)c4)c(N)nc3-c3ccc(F)cc3)cc12.Cc1ncnc2ccc(-c3cc(Br)c(N)nc3-c3ccc(F)cc3)cc12.Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1
InChIInChI=1S/C24H19FN6.C20H14BrFN4.C10H17BN2O2/c1-14-19-9-16(5-8-22(19)28-13-27-14)20-10-21(17-11-29-31(2)12-17)24(26)30-23(20)15-3-6-18(25)7-4-15;1-11-15-8-13(4-7-18(15)25-10-24-11)16-9-17(21)20(23)26-19(16)12-2-5-14(22)6-3-12;1-9(2)10(3,4)15-11(14-9)8-6-12-13(5)7-8/h3-13H,1-2H3,(H2,26,30);2-10H,1H3,(H2,23,26);6-7H,1-5H3
InChIKeyDKABOXQQRCNNEP-UHFFFAOYSA-N
XLogP10.66
TPSA183.48 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds6
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001027.79
LogP ≤ 510.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

3-Bromoaniline;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[6-(trifluoromethyl)-2-pyridinyl]indazole;3-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]aniline
CID 157279674
5-Bromopyridin-3-amine;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-[6-(trifluoromethyl)-2-pyridinyl]indazole;5-[1-[6-(trifluoromethyl)-2-pyridinyl]indazol-6-yl]pyridin-3-amine
CID 157465821
2-N-(4-bromo-2-methylphenyl)-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-N-methyl-2-N-[2-methyl-4-(1-methylpyrazol-4-yl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 158058204
6-Bromo-5-phenyl-1,2,4-triazin-3-amine;4-bromo-2-(trifluoromethyl)aniline;6-bromo-8-(trifluoromethyl)quinoline;bis(5-phenyl-6-[8-(trifluoromethyl)quinolin-6-yl]-1,2,4-triazin-3-amine);6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8-(trifluoromethyl)quinoline
CID 160572430
8-Bromo-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine;carbanide;2,6-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;8-[2-methyl-6-(trifluoromethyl)-4-pyridinyl]-7-phenyl-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine
CID 160819800
N-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-6-[1-[6-[[2-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methylamino]-4-methylpyridazin-1-ium-1-yl]propan-2-yl]quinazolin-4-amine
CID 171803455
8-(4-Bromophenyl)quinoline;8-[4-[4-(2,5,6-triphenylpyrimidin-4-yl)phenyl]phenyl]quinoline;2,4,5-triphenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine
CID 157104554
6-[6-(5-Amino-3-pyridinyl)indazol-1-yl]pyridine-2-carbonitrile;5-bromopyridin-3-amine;6-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazol-1-yl]pyridine-2-carbonitrile
CID 157146654
6-Bromo-5-(2-fluorophenyl)-1,2,4-triazin-3-amine;bis(6-(8-fluoro-4-methylquinolin-6-yl)-5-(2-fluorophenyl)-1,2,4-triazin-3-amine);8-fluoro-4-methyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinoline
CID 157170075
3-Bromoaniline;3-(1-pyridin-2-ylindazol-6-yl)aniline;1-pyridin-2-yl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
CID 157263702
4-[(4-amino-8-bromopyrido[4,3-d]pyrimidin-2-yl)amino]benzonitrile;4-[[4-amino-8-[4-[(E)-2-cyanoethenyl]-2,6-dimethylphenyl]pyrido[4,3-d]pyrimidin-2-yl]amino]benzonitrile;(E)-3-[3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]prop-2-enenitrile
CID 157329851
5-Bromo-8-(1-methylpyrazol-4-yl)isoquinoline;5,8-dibromoisoquinoline;2-(2-fluorophenyl)-4-[8-(1-methylpyrazol-4-yl)isoquinolin-5-yl]-1,8-naphthyridine;[2-(2-fluorophenyl)-1,8-naphthyridin-4-yl]boronic acid;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 157339621

Frequently Asked Questions

What is the IUPAC name of 3-bromo-6-(4-fluorophenyl)-5-(4-methylquinazolin-6-yl)pyridin-2-amine;6-(4-fluorophenyl)-3-(1-methylpyrazol-4-yl)-5-(4-methylquinazolin-6-yl)pyridin-2-amine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The IUPAC name of 3-bromo-6-(4-fluorophenyl)-5-(4-methylquinazolin-6-yl)pyridin-2-amine;6-(4-fluorophenyl)-3-(1-methylpyrazol-4-yl)-5-(4-methylquinazolin-6-yl)pyridin-2-amine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (CID 163520049) is 3-bromo-6-(4-fluorophenyl)-5-(4-methylquinazolin-6-yl)pyridin-2-amine;6-(4-fluorophenyl)-3-(1-methylpyrazol-4-yl)-5-(4-methylquinazolin-6-yl)pyridin-2-amine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.
What is the SMILES notation for 3-bromo-6-(4-fluorophenyl)-5-(4-methylquinazolin-6-yl)pyridin-2-amine;6-(4-fluorophenyl)-3-(1-methylpyrazol-4-yl)-5-(4-methylquinazolin-6-yl)pyridin-2-amine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The canonical SMILES for 3-bromo-6-(4-fluorophenyl)-5-(4-methylquinazolin-6-yl)pyridin-2-amine;6-(4-fluorophenyl)-3-(1-methylpyrazol-4-yl)-5-(4-methylquinazolin-6-yl)pyridin-2-amine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is Cc1ncnc2ccc(-c3cc(-c4cnn(C)c4)c(N)nc3-c3ccc(F)cc3)cc12.Cc1ncnc2ccc(-c3cc(Br)c(N)nc3-c3ccc(F)cc3)cc12.Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1.
What is the InChIKey of 3-bromo-6-(4-fluorophenyl)-5-(4-methylquinazolin-6-yl)pyridin-2-amine;6-(4-fluorophenyl)-3-(1-methylpyrazol-4-yl)-5-(4-methylquinazolin-6-yl)pyridin-2-amine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The InChIKey is DKABOXQQRCNNEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19FN6.C20H14BrFN4.C10H17BN2O2/c1-14-19-9-16(5-8-22(19)28-13-27-14)20-10-21(17-11-29-31(2)12-17)24(26)30-23(20)15-3-6-18(25)7-4-15;1-11-15-8-13(4-7-18(15)25-10-24-11)16-9-17(21)20(23)26-19(16)12-2-5-14(22)6-3-12;1-9(2)10(3,4)15-11(14-9)8-6-12-13(5)7-8/h3-13H,1-2H3,(H2,26,30);2-10H,1H3,(H2,23,26);6-7H,1-5H3.
What are the key properties of 3-bromo-6-(4-fluorophenyl)-5-(4-methylquinazolin-6-yl)pyridin-2-amine;6-(4-fluorophenyl)-3-(1-methylpyrazol-4-yl)-5-(4-methylquinazolin-6-yl)pyridin-2-amine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
3-bromo-6-(4-fluorophenyl)-5-(4-methylquinazolin-6-yl)pyridin-2-amine;6-(4-fluorophenyl)-3-(1-methylpyrazol-4-yl)-5-(4-methylquinazolin-6-yl)pyridin-2-amine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole has a molecular weight of 1027.79 g/mol, XLogP of 10.66, 6 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-6-(4-fluorophenyl)-5-(4-methylquinazolin-6-yl)pyridin-2-amine;6-(4-fluorophenyl)-3-(1-methylpyrazol-4-yl)-5-(4-methylquinazolin-6-yl)pyridin-2-amine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is sourced from PubChem (CID 163520049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).