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

C56H61Cl7N12O10 — CID 159820946

IUPAC1-[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
SMILESCC(=O)N1CCN(c2ccc(N)cc2)CC1.COC(=O)c1ccc(Cl)nc1Cl.COC(=O)c1ccc(Cl)nc1NC1CCC1.NC(=O)c1ccc(Cl)nc1NC1CCC1.O=C(O)c1ccc(Cl)nc1Cl.O=C(O)c1ccc(Cl)nc1NC1CCC1
InChIInChI=1S/C12H17N3O.C11H13ClN2O2.C10H12ClN3O.C10H11ClN2O2.C7H5Cl2NO2.C6H3Cl2NO2/c1-10(16)14-6-8-15(9-7-14)12-4-2-11(13)3-5-12;1-16-11(15)8-5-6-9(12)14-10(8)13-7-3-2-4-7;11-8-5-4-7(9(12)15)10(14-8)13-6-2-1-3-6;11-8-5-4-7(10(14)15)9(13-8)12-6-2-1-3-6;1-12-7(11)4-2-3-5(8)10-6(4)9;7-4-2-1-3(6(10)11)5(8)9-4/h2-5H,6-9,13H2,1H3;5-7H,2-4H2,1H3,(H,13,14);4-6H,1-3H2,(H2,12,15)(H,13,14);4-6H,1-3H2,(H,12,13)(H,14,15);2-3H,1H3;1-2H,(H,10,11)
InChIKeyNMFOEDUUOJQUCP-UHFFFAOYSA-N
MW1310.35 g/mol
LogP11.88
Rot. Bonds12

About 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

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 (PubChem CID 159820946) has the molecular formula C56H61Cl7N12O10 and a molecular weight of 1310.35 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID159820946
Molecular FormulaC56H61Cl7N12O10
Molecular Weight1310.35 g/mol
Exact Mass1306.25
IUPAC Name1-[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
SMILESCC(=O)N1CCN(c2ccc(N)cc2)CC1.COC(=O)c1ccc(Cl)nc1Cl.COC(=O)c1ccc(Cl)nc1NC1CCC1.NC(=O)c1ccc(Cl)nc1NC1CCC1.O=C(O)c1ccc(Cl)nc1Cl.O=C(O)c1ccc(Cl)nc1NC1CCC1
InChIInChI=1S/C12H17N3O.C11H13ClN2O2.C10H12ClN3O.C10H11ClN2O2.C7H5Cl2NO2.C6H3Cl2NO2/c1-10(16)14-6-8-15(9-7-14)12-4-2-11(13)3-5-12;1-16-11(15)8-5-6-9(12)14-10(8)13-7-3-2-4-7;11-8-5-4-7(9(12)15)10(14-8)13-6-2-1-3-6;11-8-5-4-7(10(14)15)9(13-8)12-6-2-1-3-6;1-12-7(11)4-2-3-5(8)10-6(4)9;7-4-2-1-3(6(10)11)5(8)9-4/h2-5H,6-9,13H2,1H3;5-7H,2-4H2,1H3,(H,13,14);4-6H,1-3H2,(H2,12,15)(H,13,14);4-6H,1-3H2,(H,12,13)(H,14,15);2-3H,1H3;1-2H,(H,10,11)
InChIKeyNMFOEDUUOJQUCP-UHFFFAOYSA-N
XLogP11.88
TPSA320.40 Ų
H-Bond Donors7
H-Bond Acceptors18
Rotatable Bonds12
Heavy Atoms85
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001310.35
LogP ≤ 511.88
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1018

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;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 with MolForge

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Related Compounds

Lithium;2-(cyclobutylamino)-6-(4-methylpiperazin-1-yl)pyridine-4-carboxylate;2,6-dichloropyridine-4-carboxylic acid;methyl 2-chloro-6-(4-methylpiperazin-1-yl)pyridine-4-carboxylate;methyl 2-(cyclobutylamino)-6-(4-methylpiperazin-1-yl)pyridine-4-carboxylate;methyl 2,6-dichloropyridine-4-carboxylate
CID 157057993
6-Chloro-4-(ethylamino)pyridine-3-carbaldehyde;[6-chloro-4-(ethylamino)-3-pyridinyl]methanol;7-chloro-1-ethyl-1,6-naphthyridin-2-one;ethanamine;ethyl 6-chloro-4-(ethylamino)pyridine-3-carboxylate;ethyl 4,6-dichloropyridine-3-carboxylate;1-ethyl-7-[(5-fluoro-2-pyridinyl)amino]-1,6-naphthyridin-2-one;5-fluoropyridin-2-amine
CID 157183753
Benzene-1,2-diamine;tert-butyl 7-[5-[(2-aminophenyl)carbamoyl]-2-pyridinyl]-2,7-diazaspiro[3.5]nonane-2-carboxylate;tert-butyl 2,7-diazaspiro[3.5]nonane-2-carboxylate;tert-butyl 7-(5-methoxycarbonyl-2-pyridinyl)-2,7-diazaspiro[3.5]nonane-2-carboxylate;methyl 6-chloropyridine-3-carboxylate
CID 157260774
Tert-butyl 2-chloro-6-(cyclobutylamino)pyridine-4-carboxylate;tert-butyl 2,6-dichloropyridine-4-carboxylate;cyclobutanamine;2-(cyclobutylamino)-6-(4-ethylpiperazin-1-yl)pyridine-4-carboxylic acid;2,6-dichloropyridine-4-carboxylic acid;1-ethylpiperidine;iodocopper
CID 157456478
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
lithium;3-amino-5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloro-N-(2-hydroxyethyl)pyrazine-2-carboxamide;3-amino-6-chloro-5-[(3S)-3-ethyl-4-piperidin-4-ylpiperazin-1-yl]-N-(2-hydroxyethyl)pyrazine-2-carboxamide;2-amino-6-chloropyridine-3-carboxylate;molecular fluorine;hydrofluoride
CID 157684960
6-amino-4-methyl-1H-quinolin-2-one;5-chloro-N-(4-methyl-2-oxo-1H-quinolin-6-yl)-2-morpholin-4-ylpyridine-3-carboxamide;bis(5-chloro-2-morpholin-4-ylpyridine-3-carboxylic acid);2,5-dichloropyridine-3-carboxylic acid;oxane
CID 157796366
6-[(2-aminocyclohexyl)amino]-2-(3-methylanilino)pyridine-3-carboxamide;6-[(2-aminocyclohexyl)amino]-N-methyl-2-(3-methylanilino)pyridine-3-carboxamide;6-chloro-N-methyl-2-(3-methylanilino)pyridine-3-carboxamide;cis-(1R,2S)-cyclohexane-1,2-diamine;[deuterio(methyl)-lambda3-iodanyl]phosphane;2,6-dichloro-N-methylpyridine-3-carboxamide;2,6-dichloropyridine-3-carboxylic acid;methanamine;3-methylaniline
CID 158175788
6-(ethylcarbamoylamino)-N-phenyl-4-(pyridin-3-ylamino)pyridine-3-carboxamide;ethyl 4-chloro-6-(ethylcarbamoylamino)pyridine-3-carboxylate;ethyl 6-(ethylcarbamoylamino)-4-(pyridin-3-ylamino)pyridine-3-carboxylate
CID 158367468
Tert-butyl 2-chloro-6-(cyclobutylamino)pyridine-4-carboxylate;tert-butyl 2,6-dichloropyridine-4-carboxylate;cyclobutanamine;2-(cyclobutylamino)-6-piperidin-1-ylpyridine-4-carboxylic acid;cyclohexane;2,6-dichloropyridine-4-carboxylic acid
CID 158605377
lithium;5-[(3S)-4-[1-(2-amino-6-chloropyridine-3-carbonyl)piperidin-4-yl]-3-ethylpiperazin-1-yl]-6-chloro-4-methyl-3-oxopyrazine-2-carboxamide;2-amino-6-chloropyridine-3-carboxylate;6-chloro-5-[(3S)-3-ethyl-4-piperidin-4-ylpiperazin-1-yl]-4-methyl-3-oxopyrazine-2-carboxamide
CID 158661059
tert-butyl N-[(3-chloro-4-pyridinyl)methyl]-N-(5-formyl-2-pyridinyl)carbamate;3-chloropyridine-4-carbaldehyde;6-[(3-chloro-4-pyridinyl)methylamino]pyridine-3-carbaldehyde;[6-[(3-chloro-4-pyridinyl)methylamino]-3-pyridinyl]methanol;methyl 6-aminopyridine-3-carboxylate;methyl 6-[(3-chloro-4-pyridinyl)methylamino]pyridine-3-carboxylate
CID 159057954

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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 159820946) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)N1CCN(c2ccc(N)cc2)CC1.COC(=O)c1ccc(Cl)nc1Cl.COC(=O)c1ccc(Cl)nc1NC1CCC1.NC(=O)c1ccc(Cl)nc1NC1CCC1.O=C(O)c1ccc(Cl)nc1Cl.O=C(O)c1ccc(Cl)nc1NC1CCC1.
What is the InChIKey of 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?
The InChIKey is NMFOEDUUOJQUCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O.C11H13ClN2O2.C10H12ClN3O.C10H11ClN2O2.C7H5Cl2NO2.C6H3Cl2NO2/c1-10(16)14-6-8-15(9-7-14)12-4-2-11(13)3-5-12;1-16-11(15)8-5-6-9(12)14-10(8)13-7-3-2-4-7;11-8-5-4-7(9(12)15)10(14-8)13-6-2-1-3-6;11-8-5-4-7(10(14)15)9(13-8)12-6-2-1-3-6;1-12-7(11)4-2-3-5(8)10-6(4)9;7-4-2-1-3(6(10)11)5(8)9-4/h2-5H,6-9,13H2,1H3;5-7H,2-4H2,1H3,(H,13,14);4-6H,1-3H2,(H2,12,15)(H,13,14);4-6H,1-3H2,(H,12,13)(H,14,15);2-3H,1H3;1-2H,(H,10,11).
What are the key properties of 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?
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 has a molecular weight of 1310.35 g/mol, XLogP of 11.88, 12 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159820946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).