2-(3-aminophenyl)-1-(4-methylpiperazin-1-yl)ethanone;8-bromo-2-iodo-[1,2,4]triazolo[1,5-a]pyridine;2-[3-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]phenyl]-1-(4-methylpiperazin-1-yl)ethanone;methane

C40H51Br2IN12O2 — CID 157270632

IUPAC2-(3-aminophenyl)-1-(4-methylpiperazin-1-yl)ethanone;8-bromo-2-iodo-[1,2,4]triazolo[1,5-a]pyridine;2-[3-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]phenyl]-1-(4-methylpiperazin-1-yl)ethanone;methane
SMILESBrc1cccn2nc(I)nc12.C.C.CN1CCN(C(=O)Cc2cccc(N)c2)CC1.CN1CCN(C(=O)Cc2cccc(Nc3nc4c(Br)cccn4n3)c2)CC1
InChIInChI=1S/C19H21BrN6O.C13H19N3O.C6H3BrIN3.2CH4/c1-24-8-10-25(11-9-24)17(27)13-14-4-2-5-15(12-14)21-19-22-18-16(20)6-3-7-26(18)23-19;1-15-5-7-16(8-6-15)13(17)10-11-3-2-4-12(14)9-11;7-4-2-1-3-11-5(4)9-6(8)10-11;;/h2-7,12H,8-11,13H2,1H3,(H,21,23);2-4,9H,5-8,10,14H2,1H3;1-3H;2*1H4
InChIKeyAYMLUSPZSPLCJD-UHFFFAOYSA-N
MW1018.64 g/mol
LogP6.51
Rot. Bonds6

About 2-(3-aminophenyl)-1-(4-methylpiperazin-1-yl)ethanone;8-bromo-2-iodo-[1,2,4]triazolo[1,5-a]pyridine;2-[3-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]phenyl]-1-(4-methylpiperazin-1-yl)ethanone;methane

2-(3-aminophenyl)-1-(4-methylpiperazin-1-yl)ethanone;8-bromo-2-iodo-[1,2,4]triazolo[1,5-a]pyridine;2-[3-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]phenyl]-1-(4-methylpiperazin-1-yl)ethanone;methane (PubChem CID 157270632) has the molecular formula C40H51Br2IN12O2 and a molecular weight of 1018.64 g/mol. Its IUPAC name is 2-(3-aminophenyl)-1-(4-methylpiperazin-1-yl)ethanone;8-bromo-2-iodo-[1,2,4]triazolo[1,5-a]pyridine;2-[3-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]phenyl]-1-(4-methylpiperazin-1-yl)ethanone;methane.

Molecular Properties

Compound Name2-(3-aminophenyl)-1-(4-methylpiperazin-1-yl)ethanone;8-bromo-2-iodo-[1,2,4]triazolo[1,5-a]pyridine;2-[3-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]phenyl]-1-(4-methylpiperazin-1-yl)ethanone;methane
PubChem CID157270632
Molecular FormulaC40H51Br2IN12O2
Molecular Weight1018.64 g/mol
Exact Mass1016.17
IUPAC Name2-(3-aminophenyl)-1-(4-methylpiperazin-1-yl)ethanone;8-bromo-2-iodo-[1,2,4]triazolo[1,5-a]pyridine;2-[3-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]phenyl]-1-(4-methylpiperazin-1-yl)ethanone;methane
SMILESBrc1cccn2nc(I)nc12.C.C.CN1CCN(C(=O)Cc2cccc(N)c2)CC1.CN1CCN(C(=O)Cc2cccc(Nc3nc4c(Br)cccn4n3)c2)CC1
InChIInChI=1S/C19H21BrN6O.C13H19N3O.C6H3BrIN3.2CH4/c1-24-8-10-25(11-9-24)17(27)13-14-4-2-5-15(12-14)21-19-22-18-16(20)6-3-7-26(18)23-19;1-15-5-7-16(8-6-15)13(17)10-11-3-2-4-12(14)9-11;7-4-2-1-3-11-5(4)9-6(8)10-11;;/h2-7,12H,8-11,13H2,1H3,(H,21,23);2-4,9H,5-8,10,14H2,1H3;1-3H;2*1H4
InChIKeyAYMLUSPZSPLCJD-UHFFFAOYSA-N
XLogP6.51
TPSA145.53 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001018.64
LogP ≤ 56.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 2-(3-aminophenyl)-1-(4-methylpiperazin-1-yl)ethanone;8-bromo-2-iodo-[1,2,4]triazolo[1,5-a]pyridine;2-[3-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]phenyl]-1-(4-methylpiperazin-1-yl)ethanone;methane 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

2-[3-[7-Amino-6-bromo-5-[(piperidin-4-ylamino)methyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinolin-6-yl]-1-[4-[[6-bromo-3-(6-fluoro-4a,5-dihydroquinolin-3-yl)-7-methylpyrazolo[1,5-a]pyrimidin-5-yl]methylamino]piperidin-1-yl]ethanone
CID 91034092
1-[4-[[7-Amino-6-bromo-3-(6-fluoroquinolin-3-yl)pyrazolo[1,5-a]pyrimidin-5-yl]methylamino]piperidin-1-yl]-2-[3-[6-bromo-7-methyl-5-[(piperidin-4-ylamino)methyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinolin-6-yl]ethanone
CID 91249394
N-(2-bromo-4-fluorophenyl)-2-[1-(6-methyl-2-pyridinyl)-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrazol-3-yl]acetamide
CID 138692430
potassium;(7S,8aS)-7-[3-([1,2,4]triazolo[1,5-a]pyridin-8-yl)propyl]-2,3,4,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-6-one;(7S,8aS)-7-[3-([1,2,4]triazolo[1,5-a]pyridin-8-yl)propyl]-2-[5-(3,3,3-trifluoropropyl)-2-pyridinyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one;2-bromo-5-iodopyridine;2-bromo-5-(3,3,3-trifluoropropyl)pyridine;trifluoro(propyl)boranuide
CID 157177692
N-[3-[1-[1-(4-bromophenyl)-2-oxopiperidin-3-yl]triazol-4-yl]-4-fluorophenyl]-3-methyl-1-pyridin-2-ylpyrazolo[5,4-b]pyridine-5-carboxamide
CID 166352779
N-[3-[1-[(2-bromo-6-fluoro-3-pyridinyl)methyl]triazol-4-yl]-4-fluorophenyl]-3-(4,6-dimethyl-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaen-5-yl)propanamide
CID 167770811
2-(4-bromophenyl)-N-[3-(2-pyridin-4-ylpyrazolo[1,5-a]pyrimidin-7-yl)phenyl]acetamide
CID 58970137
2-(3-Aminophenyl)-1-[3-[3-bromo-7-(pyridin-3-ylmethylamino)pyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]ethanone
CID 89333665
2-[2-[5-[5-[[(1-Acetylpiperidin-4-yl)amino]methyl]-7-amino-6-methylpyrazolo[1,5-a]pyrimidin-3-yl]pyrimidin-2-yl]phenyl]-1-[4-[[7-amino-6-bromo-3-(1-phenylpyrazol-4-yl)pyrazolo[1,5-a]pyrimidin-5-yl]methylamino]piperidin-1-yl]ethanone
CID 91456824
2-[3-[(8-Bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]phenyl]-1-(4-methylpiperazin-1-yl)ethanone
CID 134330794
N-(4-bromophenyl)-2-[1-(6-methyl-2-pyridinyl)-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrazol-3-yl]acetamide
CID 138692369
N-[4-(4-methylpiperazin-1-yl)phenyl]-2-[1-(6-methyl-2-pyridinyl)-5-([1,2,4]triazolo[1,5-a]pyridin-6-yl)pyrazol-3-yl]acetamide
CID 138692378

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminophenyl)-1-(4-methylpiperazin-1-yl)ethanone;8-bromo-2-iodo-[1,2,4]triazolo[1,5-a]pyridine;2-[3-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]phenyl]-1-(4-methylpiperazin-1-yl)ethanone;methane?
The IUPAC name of 2-(3-aminophenyl)-1-(4-methylpiperazin-1-yl)ethanone;8-bromo-2-iodo-[1,2,4]triazolo[1,5-a]pyridine;2-[3-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]phenyl]-1-(4-methylpiperazin-1-yl)ethanone;methane (CID 157270632) is 2-(3-aminophenyl)-1-(4-methylpiperazin-1-yl)ethanone;8-bromo-2-iodo-[1,2,4]triazolo[1,5-a]pyridine;2-[3-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]phenyl]-1-(4-methylpiperazin-1-yl)ethanone;methane.
What is the SMILES notation for 2-(3-aminophenyl)-1-(4-methylpiperazin-1-yl)ethanone;8-bromo-2-iodo-[1,2,4]triazolo[1,5-a]pyridine;2-[3-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]phenyl]-1-(4-methylpiperazin-1-yl)ethanone;methane?
The canonical SMILES for 2-(3-aminophenyl)-1-(4-methylpiperazin-1-yl)ethanone;8-bromo-2-iodo-[1,2,4]triazolo[1,5-a]pyridine;2-[3-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]phenyl]-1-(4-methylpiperazin-1-yl)ethanone;methane is Brc1cccn2nc(I)nc12.C.C.CN1CCN(C(=O)Cc2cccc(N)c2)CC1.CN1CCN(C(=O)Cc2cccc(Nc3nc4c(Br)cccn4n3)c2)CC1.
What is the InChIKey of 2-(3-aminophenyl)-1-(4-methylpiperazin-1-yl)ethanone;8-bromo-2-iodo-[1,2,4]triazolo[1,5-a]pyridine;2-[3-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]phenyl]-1-(4-methylpiperazin-1-yl)ethanone;methane?
The InChIKey is AYMLUSPZSPLCJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN6O.C13H19N3O.C6H3BrIN3.2CH4/c1-24-8-10-25(11-9-24)17(27)13-14-4-2-5-15(12-14)21-19-22-18-16(20)6-3-7-26(18)23-19;1-15-5-7-16(8-6-15)13(17)10-11-3-2-4-12(14)9-11;7-4-2-1-3-11-5(4)9-6(8)10-11;;/h2-7,12H,8-11,13H2,1H3,(H,21,23);2-4,9H,5-8,10,14H2,1H3;1-3H;2*1H4.
What are the key properties of 2-(3-aminophenyl)-1-(4-methylpiperazin-1-yl)ethanone;8-bromo-2-iodo-[1,2,4]triazolo[1,5-a]pyridine;2-[3-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]phenyl]-1-(4-methylpiperazin-1-yl)ethanone;methane?
2-(3-aminophenyl)-1-(4-methylpiperazin-1-yl)ethanone;8-bromo-2-iodo-[1,2,4]triazolo[1,5-a]pyridine;2-[3-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]phenyl]-1-(4-methylpiperazin-1-yl)ethanone;methane has a molecular weight of 1018.64 g/mol, XLogP of 6.51, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminophenyl)-1-(4-methylpiperazin-1-yl)ethanone;8-bromo-2-iodo-[1,2,4]triazolo[1,5-a]pyridine;2-[3-[(8-bromo-[1,2,4]triazolo[1,5-a]pyridin-2-yl)amino]phenyl]-1-(4-methylpiperazin-1-yl)ethanone;methane is sourced from PubChem (CID 157270632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).