2-chloro-6-methylpyridine-3-carboxylic acid;1-[6-methyl-2-(4-morpholin-4-ylanilino)-3-pyridinyl]ethanone;molecular iodine;4-morpholin-4-ylaniline;triiodide;hydroiodide

C35H42ClI6N6O5- — CID 161062639

IUPAC2-chloro-6-methylpyridine-3-carboxylic acid;1-[6-methyl-2-(4-morpholin-4-ylanilino)-3-pyridinyl]ethanone;molecular iodine;4-morpholin-4-ylaniline;triiodide;hydroiodide
SMILESCC(=O)c1ccc(C)nc1Nc1ccc(N2CCOCC2)cc1.Cc1ccc(C(=O)O)c(Cl)n1.I.II.I[I-]I.Nc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C18H21N3O2.C10H14N2O.C7H6ClNO2.I3.I2.HI/c1-13-3-8-17(14(2)22)18(19-13)20-15-4-6-16(7-5-15)21-9-11-23-12-10-21;11-9-1-3-10(4-2-9)12-5-7-13-8-6-12;1-4-2-3-5(7(10)11)6(8)9-4;1-3-2;1-2;/h3-8H,9-12H2,1-2H3,(H,19,20);1-4H,5-8,11H2;2-3H,1H3,(H,10,11);;;1H/q;;;-1;;
InChIKeyGWVGZBSUPLTANB-UHFFFAOYSA-N
MW1423.63 g/mol
LogP7.18
Rot. Bonds6

About 2-chloro-6-methylpyridine-3-carboxylic acid;1-[6-methyl-2-(4-morpholin-4-ylanilino)-3-pyridinyl]ethanone;molecular iodine;4-morpholin-4-ylaniline;triiodide;hydroiodide

2-chloro-6-methylpyridine-3-carboxylic acid;1-[6-methyl-2-(4-morpholin-4-ylanilino)-3-pyridinyl]ethanone;molecular iodine;4-morpholin-4-ylaniline;triiodide;hydroiodide (PubChem CID 161062639) has the molecular formula C35H42ClI6N6O5- and a molecular weight of 1423.63 g/mol. Its IUPAC name is 2-chloro-6-methylpyridine-3-carboxylic acid;1-[6-methyl-2-(4-morpholin-4-ylanilino)-3-pyridinyl]ethanone;molecular iodine;4-morpholin-4-ylaniline;triiodide;hydroiodide.

Molecular Properties

Compound Name2-chloro-6-methylpyridine-3-carboxylic acid;1-[6-methyl-2-(4-morpholin-4-ylanilino)-3-pyridinyl]ethanone;molecular iodine;4-morpholin-4-ylaniline;triiodide;hydroiodide
PubChem CID161062639
Molecular FormulaC35H42ClI6N6O5-
Molecular Weight1423.63 g/mol
Exact Mass1422.72
IUPAC Name2-chloro-6-methylpyridine-3-carboxylic acid;1-[6-methyl-2-(4-morpholin-4-ylanilino)-3-pyridinyl]ethanone;molecular iodine;4-morpholin-4-ylaniline;triiodide;hydroiodide
SMILESCC(=O)c1ccc(C)nc1Nc1ccc(N2CCOCC2)cc1.Cc1ccc(C(=O)O)c(Cl)n1.I.II.I[I-]I.Nc1ccc(N2CCOCC2)cc1
InChIInChI=1S/C18H21N3O2.C10H14N2O.C7H6ClNO2.I3.I2.HI/c1-13-3-8-17(14(2)22)18(19-13)20-15-4-6-16(7-5-15)21-9-11-23-12-10-21;11-9-1-3-10(4-2-9)12-5-7-13-8-6-12;1-4-2-3-5(7(10)11)6(8)9-4;1-3-2;1-2;/h3-8H,9-12H2,1-2H3,(H,19,20);1-4H,5-8,11H2;2-3H,1H3,(H,10,11);;;1H/q;;;-1;;
InChIKeyGWVGZBSUPLTANB-UHFFFAOYSA-N
XLogP7.18
TPSA143.14 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001423.63
LogP ≤ 57.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

6-methyl-2-(morpholin-4-ylamino)pyridine-3-carboxylic acid
CID 83024698
2-(4-aminophenyl)-N-(4-morpholin-4-ylphenyl)-1,3-oxazole-4-carboxamide
CID 3854955
1-(2-amino-4-morpholin-4-ylphenyl)ethanone;dihydrochloride
CID 70180295
1-(4-amino-2-morpholin-4-ylphenyl)ethanone
CID 134460637
5-fluoro-2-[4-(3-oxomorpholin-4-yl)anilino]pyridine-3-carboxylic acid;6-methyl-2-[4-(3-oxomorpholin-4-yl)anilino]pyridine-3-carboxylic acid;2-[4-(3-oxomorpholin-4-yl)anilino]pyridine-3-carboxylic acid
CID 159869951
2-chloro-5-fluoro-6-[4-(4-methylpiperazin-1-yl)anilino]pyridine-3-carboxamide
CID 57489643
2-methyl-4-[7-(4-morpholin-4-ylanilino)-1H-pyrazolo[4,5-d]pyrimidin-5-yl]benzoic acid
CID 118413153
4-methyl-N-(4-morpholin-4-ylphenyl)pyrimidin-2-amine
CID 123331778
1-[2-amino-5-(1,4-oxazepan-4-yl)phenyl]ethanone
CID 113433024
1-(6-methyl-2-pyridinyl)-3-N-(4-morpholin-4-ylphenyl)-1,2,4-triazole-3,5-diamine
CID 58976097
4-acetyl-N-(4-morpholin-4-ylphenyl)benzamide
CID 803418
6-chloro-2-N-(4-morpholin-4-ylphenyl)pyrimidine-2,4-diamine
CID 121468961

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-methylpyridine-3-carboxylic acid;1-[6-methyl-2-(4-morpholin-4-ylanilino)-3-pyridinyl]ethanone;molecular iodine;4-morpholin-4-ylaniline;triiodide;hydroiodide?
The IUPAC name of 2-chloro-6-methylpyridine-3-carboxylic acid;1-[6-methyl-2-(4-morpholin-4-ylanilino)-3-pyridinyl]ethanone;molecular iodine;4-morpholin-4-ylaniline;triiodide;hydroiodide (CID 161062639) is 2-chloro-6-methylpyridine-3-carboxylic acid;1-[6-methyl-2-(4-morpholin-4-ylanilino)-3-pyridinyl]ethanone;molecular iodine;4-morpholin-4-ylaniline;triiodide;hydroiodide.
What is the SMILES notation for 2-chloro-6-methylpyridine-3-carboxylic acid;1-[6-methyl-2-(4-morpholin-4-ylanilino)-3-pyridinyl]ethanone;molecular iodine;4-morpholin-4-ylaniline;triiodide;hydroiodide?
The canonical SMILES for 2-chloro-6-methylpyridine-3-carboxylic acid;1-[6-methyl-2-(4-morpholin-4-ylanilino)-3-pyridinyl]ethanone;molecular iodine;4-morpholin-4-ylaniline;triiodide;hydroiodide is CC(=O)c1ccc(C)nc1Nc1ccc(N2CCOCC2)cc1.Cc1ccc(C(=O)O)c(Cl)n1.I.II.I[I-]I.Nc1ccc(N2CCOCC2)cc1.
What is the InChIKey of 2-chloro-6-methylpyridine-3-carboxylic acid;1-[6-methyl-2-(4-morpholin-4-ylanilino)-3-pyridinyl]ethanone;molecular iodine;4-morpholin-4-ylaniline;triiodide;hydroiodide?
The InChIKey is GWVGZBSUPLTANB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O2.C10H14N2O.C7H6ClNO2.I3.I2.HI/c1-13-3-8-17(14(2)22)18(19-13)20-15-4-6-16(7-5-15)21-9-11-23-12-10-21;11-9-1-3-10(4-2-9)12-5-7-13-8-6-12;1-4-2-3-5(7(10)11)6(8)9-4;1-3-2;1-2;/h3-8H,9-12H2,1-2H3,(H,19,20);1-4H,5-8,11H2;2-3H,1H3,(H,10,11);;;1H/q;;;-1;;.
What are the key properties of 2-chloro-6-methylpyridine-3-carboxylic acid;1-[6-methyl-2-(4-morpholin-4-ylanilino)-3-pyridinyl]ethanone;molecular iodine;4-morpholin-4-ylaniline;triiodide;hydroiodide?
2-chloro-6-methylpyridine-3-carboxylic acid;1-[6-methyl-2-(4-morpholin-4-ylanilino)-3-pyridinyl]ethanone;molecular iodine;4-morpholin-4-ylaniline;triiodide;hydroiodide has a molecular weight of 1423.63 g/mol, XLogP of 7.18, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-methylpyridine-3-carboxylic acid;1-[6-methyl-2-(4-morpholin-4-ylanilino)-3-pyridinyl]ethanone;molecular iodine;4-morpholin-4-ylaniline;triiodide;hydroiodide is sourced from PubChem (CID 161062639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).