1-[4-(4-aminophenyl)piperazin-1-yl]ethanone;4-(benzylamino)-6-chloropyridine-3-carboxamide;4-(benzylamino)-6-chloropyridine-3-carboxylic acid;methane;methyl 4-(benzylamino)-6-chloropyridine-3-carboxylate;methyl 4,6-dichloropyridine-3-carboxylate

C60H62Cl5N11O8 — CID 161262912

IUPAC1-[4-(4-aminophenyl)piperazin-1-yl]ethanone;4-(benzylamino)-6-chloropyridine-3-carboxamide;4-(benzylamino)-6-chloropyridine-3-carboxylic acid;methane;methyl 4-(benzylamino)-6-chloropyridine-3-carboxylate;methyl 4,6-dichloropyridine-3-carboxylate
SMILESC.CC(=O)N1CCN(c2ccc(N)cc2)CC1.COC(=O)c1cnc(Cl)cc1Cl.COC(=O)c1cnc(Cl)cc1NCc1ccccc1.NC(=O)c1cnc(Cl)cc1NCc1ccccc1.O=C(O)c1cnc(Cl)cc1NCc1ccccc1
InChIInChI=1S/C14H13ClN2O2.C13H12ClN3O.C13H11ClN2O2.C12H17N3O.C7H5Cl2NO2.CH4/c1-19-14(18)11-9-17-13(15)7-12(11)16-8-10-5-3-2-4-6-10;14-12-6-11(10(8-17-12)13(15)18)16-7-9-4-2-1-3-5-9;14-12-6-11(10(8-16-12)13(17)18)15-7-9-4-2-1-3-5-9;1-10(16)14-6-8-15(9-7-14)12-4-2-11(13)3-5-12;1-12-7(11)4-3-10-6(9)2-5(4)8;/h2-7,9H,8H2,1H3,(H,16,17);1-6,8H,7H2,(H2,15,18)(H,16,17);1-6,8H,7H2,(H,15,16)(H,17,18);2-5H,6-9,13H2,1H3;2-3H,1H3;1H4
InChIKeyVCUIYVVGIXUFAK-UHFFFAOYSA-N
MW1242.49 g/mol
LogP12.37
Rot. Bonds14

About 1-[4-(4-aminophenyl)piperazin-1-yl]ethanone;4-(benzylamino)-6-chloropyridine-3-carboxamide;4-(benzylamino)-6-chloropyridine-3-carboxylic acid;methane;methyl 4-(benzylamino)-6-chloropyridine-3-carboxylate;methyl 4,6-dichloropyridine-3-carboxylate

1-[4-(4-aminophenyl)piperazin-1-yl]ethanone;4-(benzylamino)-6-chloropyridine-3-carboxamide;4-(benzylamino)-6-chloropyridine-3-carboxylic acid;methane;methyl 4-(benzylamino)-6-chloropyridine-3-carboxylate;methyl 4,6-dichloropyridine-3-carboxylate (PubChem CID 161262912) has the molecular formula C60H62Cl5N11O8 and a molecular weight of 1242.49 g/mol. Its IUPAC name is 1-[4-(4-aminophenyl)piperazin-1-yl]ethanone;4-(benzylamino)-6-chloropyridine-3-carboxamide;4-(benzylamino)-6-chloropyridine-3-carboxylic acid;methane;methyl 4-(benzylamino)-6-chloropyridine-3-carboxylate;methyl 4,6-dichloropyridine-3-carboxylate.

Molecular Properties

Compound Name1-[4-(4-aminophenyl)piperazin-1-yl]ethanone;4-(benzylamino)-6-chloropyridine-3-carboxamide;4-(benzylamino)-6-chloropyridine-3-carboxylic acid;methane;methyl 4-(benzylamino)-6-chloropyridine-3-carboxylate;methyl 4,6-dichloropyridine-3-carboxylate
PubChem CID161262912
Molecular FormulaC60H62Cl5N11O8
Molecular Weight1242.49 g/mol
Exact Mass1239.32
IUPAC Name1-[4-(4-aminophenyl)piperazin-1-yl]ethanone;4-(benzylamino)-6-chloropyridine-3-carboxamide;4-(benzylamino)-6-chloropyridine-3-carboxylic acid;methane;methyl 4-(benzylamino)-6-chloropyridine-3-carboxylate;methyl 4,6-dichloropyridine-3-carboxylate
SMILESC.CC(=O)N1CCN(c2ccc(N)cc2)CC1.COC(=O)c1cnc(Cl)cc1Cl.COC(=O)c1cnc(Cl)cc1NCc1ccccc1.NC(=O)c1cnc(Cl)cc1NCc1ccccc1.O=C(O)c1cnc(Cl)cc1NCc1ccccc1
InChIInChI=1S/C14H13ClN2O2.C13H12ClN3O.C13H11ClN2O2.C12H17N3O.C7H5Cl2NO2.CH4/c1-19-14(18)11-9-17-13(15)7-12(11)16-8-10-5-3-2-4-6-10;14-12-6-11(10(8-17-12)13(15)18)16-7-9-4-2-1-3-5-9;14-12-6-11(10(8-16-12)13(17)18)15-7-9-4-2-1-3-5-9;1-10(16)14-6-8-15(9-7-14)12-4-2-11(13)3-5-12;1-12-7(11)4-3-10-6(9)2-5(4)8;/h2-7,9H,8H2,1H3,(H,16,17);1-6,8H,7H2,(H2,15,18)(H,16,17);1-6,8H,7H2,(H,15,16)(H,17,18);2-5H,6-9,13H2,1H3;2-3H,1H3;1H4
InChIKeyVCUIYVVGIXUFAK-UHFFFAOYSA-N
XLogP12.37
TPSA270.21 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms84
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001242.49
LogP ≤ 512.37
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 1-[4-(4-aminophenyl)piperazin-1-yl]ethanone;4-(benzylamino)-6-chloropyridine-3-carboxamide;4-(benzylamino)-6-chloropyridine-3-carboxylic acid;methane;methyl 4-(benzylamino)-6-chloropyridine-3-carboxylate;methyl 4,6-dichloropyridine-3-carboxylate with MolForge

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Related Compounds

2-chloro-N-(4-chloro-3-pyridin-2-ylphenyl)-6-[(2,2,2-trifluoroethylamino)methyl]pyridine-3-carboxamide;N-[4-chloro-3-[5-(hydroxymethyl)-2-pyridinyl]phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide;N-[4-chloro-3-[5-(methylcarbamoyl)-2-pyridinyl]phenyl]-2-methyl-6-(trifluoromethyl)pyridine-3-carboxamide;methyl 6-[2-chloro-5-[[2-methyl-6-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]pyridine-3-carboxylate
CID 160033510
(2S)-1-aminopropan-2-ol;(4S)-1-(4-amino-3-pyridinyl)-4-hydroxypentan-1-one;4-chloro-5-prop-1-en-2-yl-2-[3-(trifluoromethyl)phenyl]pyridine;2,4-dichloro-5-prop-1-en-2-ylpyridine;N-[(2S)-2-hydroxypropyl]-4-[[5-prop-1-en-2-yl-2-[3-(trifluoromethyl)phenyl]-4-pyridinyl]amino]pyridine-3-carboxamide;methyl 4-aminopyridine-3-carboxylate;[3-(trifluoromethyl)phenyl]boronic acid
CID 161719831
(2S)-1-aminopropan-2-ol;(4S)-1-(4-amino-3-pyridinyl)-4-hydroxypentan-1-one;4-chloro-2-(3-chlorophenyl)-5-prop-1-en-2-ylpyridine;(5-chlorocyclohexa-1,3,5-trien-1-yl)boronic acid;4-[[2-(3-chlorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]-N-[(2S)-2-hydroxypropyl]pyridine-3-carboxamide;2,4-dichloro-5-prop-1-en-2-ylpyridine;methyl 4-aminopyridine-3-carboxylate
CID 157119919
6-amino-4-methyl-1H-quinolin-2-one;bis(2-chloro-N-(4-methyl-2-oxo-1H-quinolin-6-yl)-5-morpholin-4-ylpyridine-4-carboxamide);2-chloro-5-morpholin-4-ylpyridine-4-carboxylic acid;2-cyano-5-morpholin-4-ylpyridine-4-carboxylic acid;methyl 2-chloro-5-fluoropyridine-4-carboxylate;bis(methyl 2-chloro-5-morpholin-4-ylpyridine-4-carboxylate);methyl 2-cyano-5-morpholin-4-ylpyridine-4-carboxylate;oxane
CID 157174649
3-tert-butylaniline;(2R,3S)-N-(3-tert-butylphenyl)-1-(5-chloro-3-methylpyridine-2-carbonyl)-2-phenylpiperidine-3-carboxamide;N-(3-tert-butylphenyl)-2-chloropyridine-3-carboxamide;(2R,3S)-N-(3-tert-butylphenyl)-2-phenylpiperidine-3-carboxamide;N-(3-tert-butylphenyl)-2-phenylpyridine-3-carboxamide;6-chloro-4-methylpyridine-3-carboxylic acid;2-chloropyridine-3-carbonyl chloride
CID 157230949
(2S)-1-aminopropan-2-ol;(4S)-1-(4-amino-3-pyridinyl)-4-hydroxypentan-1-one;4-chloro-2-(4-fluorophenyl)-5-prop-1-en-2-ylpyridine;2,4-dichloro-5-prop-1-en-2-ylpyridine;(4-fluorophenyl)boronic acid;4-[[2-(4-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]-N-[(2S)-2-hydroxypropyl]pyridine-3-carboxamide;methyl 4-aminopyridine-3-carboxylate
CID 157478587
(2S)-1-aminopropan-2-ol;2-[4-chloro-6-(5-chloro-2-fluorophenyl)-2,3-dihydropyridin-3-yl]propan-2-ol;4-chloro-2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-ylpyridine;4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]-N-[(2S)-2-hydroxypropyl]pyridine-3-carboxamide;2-(4,6-dichloro-3-pyridinyl)propan-2-ol;methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]pyridine-3-carboxylate;methyl 4,6-dichloropyridine-3-carboxylate
CID 157479490
6-[4-(4-Acetylpiperazin-1-yl)anilino]-2-(cyclobutylamino)pyridine-3-carboxamide;1-[4-(4-aminophenyl)piperazin-1-yl]ethanone;6-chloro-2-(cyclobutylamino)pyridine-3-carboxamide;6-chloro-2-(cyclobutylamino)pyridine-3-carboxylic acid;2,6-dichloropyridine-3-carboxylic acid;methyl 6-chloro-2-(cyclobutylamino)pyridine-3-carboxylate;methyl 2,6-dichloropyridine-3-carboxylate
CID 157504308
(1S)-1-aminopropan-1-ol;4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]-N-[(2S)-1-hydroxypropan-2-yl]pyridine-3-carboxamide;methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]pyridine-3-carboxylate
CID 157667588
2-Chloropyridine-3-carbonyl chloride;2-chloropyridine-3-carboxylic acid;ethyl 4-aminobenzoate;ethyl 4-[(2-chloropyridine-3-carbonyl)amino]benzoate
CID 157933107
2-amino-2-methylpropan-1-ol;4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]-N-(1-hydroxy-2-methylpropan-2-yl)pyridine-3-carboxamide;methyl 4-[[2-(5-chloro-2-fluorophenyl)-5-prop-1-en-2-yl-4-pyridinyl]amino]pyridine-3-carboxylate
CID 158018379
aniline;2-chloro-N-methyl-N-phenylpyridine-3-carboxamide;2-chloro-N-phenylpyridine-3-carboxamide;2-chloropyridine-3-carbonyl chloride;2-chloropyridine-3-carboxylic acid;ethane;6-methylbenzo[h][1,6]naphthyridin-5-one;1-methyl-2,3,4,6-tetrahydrobenzo[h][1,6]naphthyridin-5-one;6-methyl-1,2,3,4-tetrahydrobenzo[h][1,6]naphthyridin-5-one
CID 158032906

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-aminophenyl)piperazin-1-yl]ethanone;4-(benzylamino)-6-chloropyridine-3-carboxamide;4-(benzylamino)-6-chloropyridine-3-carboxylic acid;methane;methyl 4-(benzylamino)-6-chloropyridine-3-carboxylate;methyl 4,6-dichloropyridine-3-carboxylate?
The IUPAC name of 1-[4-(4-aminophenyl)piperazin-1-yl]ethanone;4-(benzylamino)-6-chloropyridine-3-carboxamide;4-(benzylamino)-6-chloropyridine-3-carboxylic acid;methane;methyl 4-(benzylamino)-6-chloropyridine-3-carboxylate;methyl 4,6-dichloropyridine-3-carboxylate (CID 161262912) is 1-[4-(4-aminophenyl)piperazin-1-yl]ethanone;4-(benzylamino)-6-chloropyridine-3-carboxamide;4-(benzylamino)-6-chloropyridine-3-carboxylic acid;methane;methyl 4-(benzylamino)-6-chloropyridine-3-carboxylate;methyl 4,6-dichloropyridine-3-carboxylate.
What is the SMILES notation for 1-[4-(4-aminophenyl)piperazin-1-yl]ethanone;4-(benzylamino)-6-chloropyridine-3-carboxamide;4-(benzylamino)-6-chloropyridine-3-carboxylic acid;methane;methyl 4-(benzylamino)-6-chloropyridine-3-carboxylate;methyl 4,6-dichloropyridine-3-carboxylate?
The canonical SMILES for 1-[4-(4-aminophenyl)piperazin-1-yl]ethanone;4-(benzylamino)-6-chloropyridine-3-carboxamide;4-(benzylamino)-6-chloropyridine-3-carboxylic acid;methane;methyl 4-(benzylamino)-6-chloropyridine-3-carboxylate;methyl 4,6-dichloropyridine-3-carboxylate is C.CC(=O)N1CCN(c2ccc(N)cc2)CC1.COC(=O)c1cnc(Cl)cc1Cl.COC(=O)c1cnc(Cl)cc1NCc1ccccc1.NC(=O)c1cnc(Cl)cc1NCc1ccccc1.O=C(O)c1cnc(Cl)cc1NCc1ccccc1.
What is the InChIKey of 1-[4-(4-aminophenyl)piperazin-1-yl]ethanone;4-(benzylamino)-6-chloropyridine-3-carboxamide;4-(benzylamino)-6-chloropyridine-3-carboxylic acid;methane;methyl 4-(benzylamino)-6-chloropyridine-3-carboxylate;methyl 4,6-dichloropyridine-3-carboxylate?
The InChIKey is VCUIYVVGIXUFAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O2.C13H12ClN3O.C13H11ClN2O2.C12H17N3O.C7H5Cl2NO2.CH4/c1-19-14(18)11-9-17-13(15)7-12(11)16-8-10-5-3-2-4-6-10;14-12-6-11(10(8-17-12)13(15)18)16-7-9-4-2-1-3-5-9;14-12-6-11(10(8-16-12)13(17)18)15-7-9-4-2-1-3-5-9;1-10(16)14-6-8-15(9-7-14)12-4-2-11(13)3-5-12;1-12-7(11)4-3-10-6(9)2-5(4)8;/h2-7,9H,8H2,1H3,(H,16,17);1-6,8H,7H2,(H2,15,18)(H,16,17);1-6,8H,7H2,(H,15,16)(H,17,18);2-5H,6-9,13H2,1H3;2-3H,1H3;1H4.
What are the key properties of 1-[4-(4-aminophenyl)piperazin-1-yl]ethanone;4-(benzylamino)-6-chloropyridine-3-carboxamide;4-(benzylamino)-6-chloropyridine-3-carboxylic acid;methane;methyl 4-(benzylamino)-6-chloropyridine-3-carboxylate;methyl 4,6-dichloropyridine-3-carboxylate?
1-[4-(4-aminophenyl)piperazin-1-yl]ethanone;4-(benzylamino)-6-chloropyridine-3-carboxamide;4-(benzylamino)-6-chloropyridine-3-carboxylic acid;methane;methyl 4-(benzylamino)-6-chloropyridine-3-carboxylate;methyl 4,6-dichloropyridine-3-carboxylate has a molecular weight of 1242.49 g/mol, XLogP of 12.37, 14 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-aminophenyl)piperazin-1-yl]ethanone;4-(benzylamino)-6-chloropyridine-3-carboxamide;4-(benzylamino)-6-chloropyridine-3-carboxylic acid;methane;methyl 4-(benzylamino)-6-chloropyridine-3-carboxylate;methyl 4,6-dichloropyridine-3-carboxylate is sourced from PubChem (CID 161262912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).