5-bromo-3-[1-(2,3-difluorophenyl)tetrazol-5-yl]pyridin-2-amine;3-[1-(2,3-difluorophenyl)tetrazol-5-yl]-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyridin-2-amine;methane;1-methyl-4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine

C55H64BBrF4N16O2 — CID 160638313

IUPAC5-bromo-3-[1-(2,3-difluorophenyl)tetrazol-5-yl]pyridin-2-amine;3-[1-(2,3-difluorophenyl)tetrazol-5-yl]-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyridin-2-amine;methane;1-methyl-4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine
SMILESC.CN1CCN(Cc2ccc(-c3cnc(N)c(-c4nnnn4-c4cccc(F)c4F)c3)cc2)CC1.CN1CCN(Cc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)CC1.Nc1ncc(Br)cc1-c1nnnn1-c1cccc(F)c1F
InChIInChI=1S/C24H24F2N8.C18H29BN2O2.C12H7BrF2N6.CH4/c1-32-9-11-33(12-10-32)15-16-5-7-17(8-6-16)18-13-19(23(27)28-14-18)24-29-30-31-34(24)21-4-2-3-20(25)22(21)26;1-17(2)18(3,4)23-19(22-17)16-8-6-15(7-9-16)14-21-12-10-20(5)11-13-21;13-6-4-7(11(16)17-5-6)12-18-19-20-21(12)9-3-1-2-8(14)10(9)15;/h2-8,13-14H,9-12,15H2,1H3,(H2,27,28);6-9H,10-14H2,1-5H3;1-5H,(H2,16,17);1H4
InChIKeyRIVIHCLYTYJABV-UHFFFAOYSA-N
MW1147.93 g/mol
LogP7.72
Rot. Bonds10

About 5-bromo-3-[1-(2,3-difluorophenyl)tetrazol-5-yl]pyridin-2-amine;3-[1-(2,3-difluorophenyl)tetrazol-5-yl]-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyridin-2-amine;methane;1-methyl-4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine

5-bromo-3-[1-(2,3-difluorophenyl)tetrazol-5-yl]pyridin-2-amine;3-[1-(2,3-difluorophenyl)tetrazol-5-yl]-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyridin-2-amine;methane;1-methyl-4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine (PubChem CID 160638313) has the molecular formula C55H64BBrF4N16O2 and a molecular weight of 1147.93 g/mol. Its IUPAC name is 5-bromo-3-[1-(2,3-difluorophenyl)tetrazol-5-yl]pyridin-2-amine;3-[1-(2,3-difluorophenyl)tetrazol-5-yl]-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyridin-2-amine;methane;1-methyl-4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine.

Molecular Properties

Compound Name5-bromo-3-[1-(2,3-difluorophenyl)tetrazol-5-yl]pyridin-2-amine;3-[1-(2,3-difluorophenyl)tetrazol-5-yl]-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyridin-2-amine;methane;1-methyl-4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine
PubChem CID160638313
Molecular FormulaC55H64BBrF4N16O2
Molecular Weight1147.93 g/mol
Exact Mass1146.46
IUPAC Name5-bromo-3-[1-(2,3-difluorophenyl)tetrazol-5-yl]pyridin-2-amine;3-[1-(2,3-difluorophenyl)tetrazol-5-yl]-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyridin-2-amine;methane;1-methyl-4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine
SMILESC.CN1CCN(Cc2ccc(-c3cnc(N)c(-c4nnnn4-c4cccc(F)c4F)c3)cc2)CC1.CN1CCN(Cc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)CC1.Nc1ncc(Br)cc1-c1nnnn1-c1cccc(F)c1F
InChIInChI=1S/C24H24F2N8.C18H29BN2O2.C12H7BrF2N6.CH4/c1-32-9-11-33(12-10-32)15-16-5-7-17(8-6-16)18-13-19(23(27)28-14-18)24-29-30-31-34(24)21-4-2-3-20(25)22(21)26;1-17(2)18(3,4)23-19(22-17)16-8-6-15(7-9-16)14-21-12-10-20(5)11-13-21;13-6-4-7(11(16)17-5-6)12-18-19-20-21(12)9-3-1-2-8(14)10(9)15;/h2-8,13-14H,9-12,15H2,1H3,(H2,27,28);6-9H,10-14H2,1-5H3;1-5H,(H2,16,17);1H4
InChIKeyRIVIHCLYTYJABV-UHFFFAOYSA-N
XLogP7.72
TPSA196.44 Ų
H-Bond Donors2
H-Bond Acceptors18
Rotatable Bonds10
Heavy Atoms79
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001147.93
LogP ≤ 57.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 5-bromo-3-[1-(2,3-difluorophenyl)tetrazol-5-yl]pyridin-2-amine;3-[1-(2,3-difluorophenyl)tetrazol-5-yl]-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyridin-2-amine;methane;1-methyl-4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
1-[5-[6-Amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]-2,3,4,7-tetrahydroazepin-1-yl]-2,2,2-trifluoroethanone;5-bromo-3-[1-(2,3-difluorophenyl)tetrazol-5-yl]pyridin-2-amine;tert-butyl 5-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]-2,3,4,7-tetrahydroazepine-1-carboxylate;tert-butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3,4,7-tetrahydroazepine-1-carboxylate
CID 157562278
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
5-Bromo-2-(2-methyltetrazol-5-yl)pyridine;3-fluoro-4-[6-(2-methyltetrazol-5-yl)-3-pyridinyl]aniline;3-fluoro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 157753765
3-[3-[3-[3,5-Bis[3-(3-pyridin-3-ylphenyl)phenyl]-1,2,4-triazol-4-yl]phenyl]phenyl]pyridine;3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine;3,4,5-tris(3-bromophenyl)-1,2,4-triazole
CID 157774377
8-Bromo-2-[(2,6-difluorophenyl)methyl]-7-(4-fluorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine;4-bromo-2,5-dimethylpyridine;2-[(2,6-difluorophenyl)methyl]-8-(2,5-dimethyl-4-pyridinyl)-7-(4-fluorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine;2,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 158020345
8-Bromo-2-[(2,6-difluorophenyl)methyl]-7-(4-fluorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine;4-bromo-2,5-dimethylpyridine;2-[(2,6-difluorophenyl)methyl]-8-(2,5-dimethyl-4-pyridinyl)-7-(4-fluorophenyl)-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine;2,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine;methane;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 158623886
1-[5-[6-Amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]-2,3,4,7-tetrahydroazepin-1-yl]ethanone;5-bromo-3-[1-(2,3-difluorophenyl)tetrazol-5-yl]pyridin-2-amine;tert-butyl 5-[6-amino-5-[1-(2,3-difluorophenyl)tetrazol-5-yl]-3-pyridinyl]-2,3,4,7-tetrahydroazepine-1-carboxylate;tert-butyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3,4,7-tetrahydroazepine-1-carboxylate;methane
CID 158712367
3-[3-[4-[3,5-Bis[4-(3-pyridin-3-ylphenyl)phenyl]-1,2,4-triazol-4-yl]phenyl]phenyl]pyridine;3-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyridine;3,4,5-tris(4-bromophenyl)-1,2,4-triazole
CID 158809981
5-Bromopyridin-3-amine;5-[5-fluoro-1-(6-methyl-2-pyridinyl)indazol-6-yl]pyridin-3-amine;5-fluoro-1-(6-methyl-2-pyridinyl)-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indazole
CID 158962249
5-Bromo-3-[1-(2,3-difluorophenyl)tetrazol-5-yl]pyridin-2-amine;3-[1-(2,3-difluorophenyl)tetrazol-5-yl]-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyridin-2-amine;1-methyl-4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine
CID 159776520
5-[5-Amino-7-(4-fluorophenyl)-2-[(3-fluoro-2-pyridinyl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-8-yl]-1-methylpyridin-2-one;8-bromo-7-(4-fluorophenyl)-2-[(3-fluoro-2-pyridinyl)methyl]-[1,2,4]triazolo[1,5-c]pyrimidin-5-amine;methane;1-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-one
CID 159980842

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[1-(2,3-difluorophenyl)tetrazol-5-yl]pyridin-2-amine;3-[1-(2,3-difluorophenyl)tetrazol-5-yl]-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyridin-2-amine;methane;1-methyl-4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine?
The IUPAC name of 5-bromo-3-[1-(2,3-difluorophenyl)tetrazol-5-yl]pyridin-2-amine;3-[1-(2,3-difluorophenyl)tetrazol-5-yl]-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyridin-2-amine;methane;1-methyl-4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine (CID 160638313) is 5-bromo-3-[1-(2,3-difluorophenyl)tetrazol-5-yl]pyridin-2-amine;3-[1-(2,3-difluorophenyl)tetrazol-5-yl]-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyridin-2-amine;methane;1-methyl-4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine.
What is the SMILES notation for 5-bromo-3-[1-(2,3-difluorophenyl)tetrazol-5-yl]pyridin-2-amine;3-[1-(2,3-difluorophenyl)tetrazol-5-yl]-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyridin-2-amine;methane;1-methyl-4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine?
The canonical SMILES for 5-bromo-3-[1-(2,3-difluorophenyl)tetrazol-5-yl]pyridin-2-amine;3-[1-(2,3-difluorophenyl)tetrazol-5-yl]-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyridin-2-amine;methane;1-methyl-4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine is C.CN1CCN(Cc2ccc(-c3cnc(N)c(-c4nnnn4-c4cccc(F)c4F)c3)cc2)CC1.CN1CCN(Cc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)CC1.Nc1ncc(Br)cc1-c1nnnn1-c1cccc(F)c1F.
What is the InChIKey of 5-bromo-3-[1-(2,3-difluorophenyl)tetrazol-5-yl]pyridin-2-amine;3-[1-(2,3-difluorophenyl)tetrazol-5-yl]-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyridin-2-amine;methane;1-methyl-4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine?
The InChIKey is RIVIHCLYTYJABV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24F2N8.C18H29BN2O2.C12H7BrF2N6.CH4/c1-32-9-11-33(12-10-32)15-16-5-7-17(8-6-16)18-13-19(23(27)28-14-18)24-29-30-31-34(24)21-4-2-3-20(25)22(21)26;1-17(2)18(3,4)23-19(22-17)16-8-6-15(7-9-16)14-21-12-10-20(5)11-13-21;13-6-4-7(11(16)17-5-6)12-18-19-20-21(12)9-3-1-2-8(14)10(9)15;/h2-8,13-14H,9-12,15H2,1H3,(H2,27,28);6-9H,10-14H2,1-5H3;1-5H,(H2,16,17);1H4.
What are the key properties of 5-bromo-3-[1-(2,3-difluorophenyl)tetrazol-5-yl]pyridin-2-amine;3-[1-(2,3-difluorophenyl)tetrazol-5-yl]-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyridin-2-amine;methane;1-methyl-4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine?
5-bromo-3-[1-(2,3-difluorophenyl)tetrazol-5-yl]pyridin-2-amine;3-[1-(2,3-difluorophenyl)tetrazol-5-yl]-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyridin-2-amine;methane;1-methyl-4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine has a molecular weight of 1147.93 g/mol, XLogP of 7.72, 10 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[1-(2,3-difluorophenyl)tetrazol-5-yl]pyridin-2-amine;3-[1-(2,3-difluorophenyl)tetrazol-5-yl]-5-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]pyridin-2-amine;methane;1-methyl-4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]piperazine is sourced from PubChem (CID 160638313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).