3-bromo-4-methylaniline;bis(N-(3-bromo-4-methylphenyl)-4-[(4-methylpiperazin-1-yl)methyl]benzamide);(E)-3-(dimethylamino)-1-phenylprop-2-en-1-one;methyl 4-[(4-methylpiperazin-1-yl)methyl]benzoate;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;bis(4-pyridin-3-ylpyrimidin-2-amine)

C119H136Br3N25O6 — CID 157319613

IUPAC3-bromo-4-methylaniline;bis(N-(3-bromo-4-methylphenyl)-4-[(4-methylpiperazin-1-yl)methyl]benzamide);(E)-3-(dimethylamino)-1-phenylprop-2-en-1-one;methyl 4-[(4-methylpiperazin-1-yl)methyl]benzoate;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;bis(4-pyridin-3-ylpyrimidin-2-amine)
SMILESCN(C)/C=C/C(=O)c1ccccc1.COC(=O)c1ccc(CN2CCN(C)CC2)cc1.Cc1ccc(N)cc1Br.Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Br.Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Br.Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1.Nc1nccc(-c2cccnc2)n1.Nc1nccc(-c2cccnc2)n1
InChIInChI=1S/C29H31N7O.2C20H24BrN3O.C14H20N2O2.C11H13NO.2C9H8N4.C7H8BrN/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36;2*1-15-3-8-18(13-19(15)21)22-20(25)17-6-4-16(5-7-17)14-24-11-9-23(2)10-12-24;1-15-7-9-16(10-8-15)11-12-3-5-13(6-4-12)14(17)18-2;1-12(2)9-8-11(13)10-6-4-3-5-7-10;2*10-9-12-5-3-8(13-9)7-2-1-4-11-6-7;1-5-2-3-6(9)4-7(5)8/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34);2*3-8,13H,9-12,14H2,1-2H3,(H,22,25);3-6H,7-11H2,1-2H3;3-9H,1-2H3;2*1-6H,(H2,10,12,13);2-4H,9H2,1H3/b;;;;9-8+;;;
InChIKeyBDZUQDLXHAHPTH-MWLSZJCASA-N
MW2252.28 g/mol
LogP19.85
Rot. Bonds23

About 3-bromo-4-methylaniline;bis(N-(3-bromo-4-methylphenyl)-4-[(4-methylpiperazin-1-yl)methyl]benzamide);(E)-3-(dimethylamino)-1-phenylprop-2-en-1-one;methyl 4-[(4-methylpiperazin-1-yl)methyl]benzoate;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;bis(4-pyridin-3-ylpyrimidin-2-amine)

3-bromo-4-methylaniline;bis(N-(3-bromo-4-methylphenyl)-4-[(4-methylpiperazin-1-yl)methyl]benzamide);(E)-3-(dimethylamino)-1-phenylprop-2-en-1-one;methyl 4-[(4-methylpiperazin-1-yl)methyl]benzoate;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;bis(4-pyridin-3-ylpyrimidin-2-amine) (PubChem CID 157319613) has the molecular formula C119H136Br3N25O6 and a molecular weight of 2252.28 g/mol. Its IUPAC name is 3-bromo-4-methylaniline;bis(N-(3-bromo-4-methylphenyl)-4-[(4-methylpiperazin-1-yl)methyl]benzamide);(E)-3-(dimethylamino)-1-phenylprop-2-en-1-one;methyl 4-[(4-methylpiperazin-1-yl)methyl]benzoate;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;bis(4-pyridin-3-ylpyrimidin-2-amine).

Molecular Properties

Compound Name3-bromo-4-methylaniline;bis(N-(3-bromo-4-methylphenyl)-4-[(4-methylpiperazin-1-yl)methyl]benzamide);(E)-3-(dimethylamino)-1-phenylprop-2-en-1-one;methyl 4-[(4-methylpiperazin-1-yl)methyl]benzoate;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;bis(4-pyridin-3-ylpyrimidin-2-amine)
PubChem CID157319613
Molecular FormulaC119H136Br3N25O6
Molecular Weight2252.28 g/mol
Exact Mass2247.87
IUPAC Name3-bromo-4-methylaniline;bis(N-(3-bromo-4-methylphenyl)-4-[(4-methylpiperazin-1-yl)methyl]benzamide);(E)-3-(dimethylamino)-1-phenylprop-2-en-1-one;methyl 4-[(4-methylpiperazin-1-yl)methyl]benzoate;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;bis(4-pyridin-3-ylpyrimidin-2-amine)
SMILESCN(C)/C=C/C(=O)c1ccccc1.COC(=O)c1ccc(CN2CCN(C)CC2)cc1.Cc1ccc(N)cc1Br.Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Br.Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Br.Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1.Nc1nccc(-c2cccnc2)n1.Nc1nccc(-c2cccnc2)n1
InChIInChI=1S/C29H31N7O.2C20H24BrN3O.C14H20N2O2.C11H13NO.2C9H8N4.C7H8BrN/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36;2*1-15-3-8-18(13-19(15)21)22-20(25)17-6-4-16(5-7-17)14-24-11-9-23(2)10-12-24;1-15-7-9-16(10-8-15)11-12-3-5-13(6-4-12)14(17)18-2;1-12(2)9-8-11(13)10-6-4-3-5-7-10;2*10-9-12-5-3-8(13-9)7-2-1-4-11-6-7;1-5-2-3-6(9)4-7(5)8/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34);2*3-8,13H,9-12,14H2,1-2H3,(H,22,25);3-6H,7-11H2,1-2H3;3-9H,1-2H3;2*1-6H,(H2,10,12,13);2-4H,9H2,1H3/b;;;;9-8+;;;
InChIKeyBDZUQDLXHAHPTH-MWLSZJCASA-N
XLogP19.85
TPSA365.93 Ų
H-Bond Donors7
H-Bond Acceptors28
Rotatable Bonds23
Heavy Atoms153
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002252.28
LogP ≤ 519.85
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 3-bromo-4-methylaniline;bis(N-(3-bromo-4-methylphenyl)-4-[(4-methylpiperazin-1-yl)methyl]benzamide);(E)-3-(dimethylamino)-1-phenylprop-2-en-1-one;methyl 4-[(4-methylpiperazin-1-yl)methyl]benzoate;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;bis(4-pyridin-3-ylpyrimidin-2-amine) with MolForge

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Related Compounds

[3-[2-[3-Fluoro-2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]benzoyl]amino]anilino]pyrimidin-4-yl]-4-pyridinyl]methyl 4-[(4-methylpiperazin-1-yl)methyl]benzoate
CID 123254349
[4-[[4-Methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl 4-[(4-methylpiperazin-1-yl)methyl]benzoate
CID 68027184
[1-methyl-4-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]piperazin-1-ium-1-yl]methyl [(1R)-1-phenylethyl] carbonate iodide
CID 73669829
[1-methyl-4-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]piperazin-1-ium-1-yl]methyl [(1R)-1-phenylethyl] carbonate
CID 73669830
Benzyl [1-methyl-4-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]piperazin-1-ium-1-yl]methyl carbonate iodide
CID 73670000
Benzyl [1-methyl-4-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]piperazin-1-ium-1-yl]methyl carbonate
CID 73670001
[1-Methyl-4-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]piperazin-1-ium-1-yl]methyl 1-phenylethyl carbonate iodide
CID 90091674
[1-Methyl-4-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]piperazin-1-ium-1-yl]methyl 1-phenylethyl carbonate
CID 90091675
[2-Iodo-1-methyl-4-[[4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]carbamoyl]phenyl]methyl]piperazin-1-ium-1-yl]methyl 1-phenylethyl carbonate
CID 90095367
ethyl 4-[3-[[4-[3-[5-[6-[(4-bromo-3-ethylphenyl)carbamoyl]-4-(2-methylphenyl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-yl]-3-pyridinyl]-2-methylphenyl]-2-pyridin-3-yl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carbonyl]amino]phenyl]benzoate
CID 145539204
acetylene;but-2-yne;chloroethane;4-[(4-ethylpiperazin-1-yl)methyl]benzoic acid;bis(4-[(4-ethylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]phenyl]benzamide);methane;N-[4-methyl-3-[(4-phenylpyrimidin-2-yl)amino]phenyl]-4-(piperazin-1-ylmethyl)benzamide;4-methyl-3-N-(4-phenylpyrimidin-2-yl)benzene-1,3-diamine;prop-1-yne
CID 157605351
4-[[[4-(2-acetamido-4-pyridinyl)-2-pyridinyl]-pyrazin-2-ylamino]methyl]-N-hydroxybenzamide;N-(4-bromo-2-pyridinyl)pyrazin-2-amine;2,4-dibromopyridine;methyl 4-[[[4-(2-amino-4-pyridinyl)-2-pyridinyl]-pyrazin-2-ylamino]methyl]benzoate;methyl 4-[[(4-bromo-2-pyridinyl)-pyrazin-2-ylamino]methyl]benzoate;methyl 4-[[[4-[2-(2-oxopropyl)-4-pyridinyl]-2-pyridinyl]-pyrazin-2-ylamino]methyl]benzoate;pyrazin-2-amine;hydrate
CID 158354078

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-methylaniline;bis(N-(3-bromo-4-methylphenyl)-4-[(4-methylpiperazin-1-yl)methyl]benzamide);(E)-3-(dimethylamino)-1-phenylprop-2-en-1-one;methyl 4-[(4-methylpiperazin-1-yl)methyl]benzoate;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;bis(4-pyridin-3-ylpyrimidin-2-amine)?
The IUPAC name of 3-bromo-4-methylaniline;bis(N-(3-bromo-4-methylphenyl)-4-[(4-methylpiperazin-1-yl)methyl]benzamide);(E)-3-(dimethylamino)-1-phenylprop-2-en-1-one;methyl 4-[(4-methylpiperazin-1-yl)methyl]benzoate;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;bis(4-pyridin-3-ylpyrimidin-2-amine) (CID 157319613) is 3-bromo-4-methylaniline;bis(N-(3-bromo-4-methylphenyl)-4-[(4-methylpiperazin-1-yl)methyl]benzamide);(E)-3-(dimethylamino)-1-phenylprop-2-en-1-one;methyl 4-[(4-methylpiperazin-1-yl)methyl]benzoate;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;bis(4-pyridin-3-ylpyrimidin-2-amine).
What is the SMILES notation for 3-bromo-4-methylaniline;bis(N-(3-bromo-4-methylphenyl)-4-[(4-methylpiperazin-1-yl)methyl]benzamide);(E)-3-(dimethylamino)-1-phenylprop-2-en-1-one;methyl 4-[(4-methylpiperazin-1-yl)methyl]benzoate;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;bis(4-pyridin-3-ylpyrimidin-2-amine)?
The canonical SMILES for 3-bromo-4-methylaniline;bis(N-(3-bromo-4-methylphenyl)-4-[(4-methylpiperazin-1-yl)methyl]benzamide);(E)-3-(dimethylamino)-1-phenylprop-2-en-1-one;methyl 4-[(4-methylpiperazin-1-yl)methyl]benzoate;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;bis(4-pyridin-3-ylpyrimidin-2-amine) is CN(C)/C=C/C(=O)c1ccccc1.COC(=O)c1ccc(CN2CCN(C)CC2)cc1.Cc1ccc(N)cc1Br.Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Br.Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Br.Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)cc2)cc1Nc1nccc(-c2cccnc2)n1.Nc1nccc(-c2cccnc2)n1.Nc1nccc(-c2cccnc2)n1.
What is the InChIKey of 3-bromo-4-methylaniline;bis(N-(3-bromo-4-methylphenyl)-4-[(4-methylpiperazin-1-yl)methyl]benzamide);(E)-3-(dimethylamino)-1-phenylprop-2-en-1-one;methyl 4-[(4-methylpiperazin-1-yl)methyl]benzoate;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;bis(4-pyridin-3-ylpyrimidin-2-amine)?
The InChIKey is BDZUQDLXHAHPTH-MWLSZJCASA-N. The full InChI is InChI=1S/C29H31N7O.2C20H24BrN3O.C14H20N2O2.C11H13NO.2C9H8N4.C7H8BrN/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-36-16-14-35(2)15-17-36;2*1-15-3-8-18(13-19(15)21)22-20(25)17-6-4-16(5-7-17)14-24-11-9-23(2)10-12-24;1-15-7-9-16(10-8-15)11-12-3-5-13(6-4-12)14(17)18-2;1-12(2)9-8-11(13)10-6-4-3-5-7-10;2*10-9-12-5-3-8(13-9)7-2-1-4-11-6-7;1-5-2-3-6(9)4-7(5)8/h3-13,18-19H,14-17,20H2,1-2H3,(H,32,37)(H,31,33,34);2*3-8,13H,9-12,14H2,1-2H3,(H,22,25);3-6H,7-11H2,1-2H3;3-9H,1-2H3;2*1-6H,(H2,10,12,13);2-4H,9H2,1H3/b;;;;9-8+;;;.
What are the key properties of 3-bromo-4-methylaniline;bis(N-(3-bromo-4-methylphenyl)-4-[(4-methylpiperazin-1-yl)methyl]benzamide);(E)-3-(dimethylamino)-1-phenylprop-2-en-1-one;methyl 4-[(4-methylpiperazin-1-yl)methyl]benzoate;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;bis(4-pyridin-3-ylpyrimidin-2-amine)?
3-bromo-4-methylaniline;bis(N-(3-bromo-4-methylphenyl)-4-[(4-methylpiperazin-1-yl)methyl]benzamide);(E)-3-(dimethylamino)-1-phenylprop-2-en-1-one;methyl 4-[(4-methylpiperazin-1-yl)methyl]benzoate;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;bis(4-pyridin-3-ylpyrimidin-2-amine) has a molecular weight of 2252.28 g/mol, XLogP of 19.85, 23 rotatable bonds, 7 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-methylaniline;bis(N-(3-bromo-4-methylphenyl)-4-[(4-methylpiperazin-1-yl)methyl]benzamide);(E)-3-(dimethylamino)-1-phenylprop-2-en-1-one;methyl 4-[(4-methylpiperazin-1-yl)methyl]benzoate;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide;bis(4-pyridin-3-ylpyrimidin-2-amine) is sourced from PubChem (CID 157319613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).