[6-chloro-4-(pyridin-4-ylamino)-3-pyridinyl]methanol;4,6-dichloropyridine-3-carboxylic acid;ethyl 6-chloro-4-(pyridin-4-ylamino)pyridine-3-carboxylate;ethyl 4,6-dichloropyridine-3-carboxylate;methyl 6-chloro-4-(pyridin-4-ylamino)pyridine-3-carboxylate;pyridin-4-amine

C55H48Cl7N13O9 — CID 158065060

IUPAC[6-chloro-4-(pyridin-4-ylamino)-3-pyridinyl]methanol;4,6-dichloropyridine-3-carboxylic acid;ethyl 6-chloro-4-(pyridin-4-ylamino)pyridine-3-carboxylate;ethyl 4,6-dichloropyridine-3-carboxylate;methyl 6-chloro-4-(pyridin-4-ylamino)pyridine-3-carboxylate;pyridin-4-amine
SMILESCCOC(=O)c1cnc(Cl)cc1Cl.CCOC(=O)c1cnc(Cl)cc1Nc1ccncc1.COC(=O)c1cnc(Cl)cc1Nc1ccncc1.Nc1ccncc1.O=C(O)c1cnc(Cl)cc1Cl.OCc1cnc(Cl)cc1Nc1ccncc1
InChIInChI=1S/C13H12ClN3O2.C12H10ClN3O2.C11H10ClN3O.C8H7Cl2NO2.C6H3Cl2NO2.C5H6N2/c1-2-19-13(18)10-8-16-12(14)7-11(10)17-9-3-5-15-6-4-9;1-18-12(17)9-7-15-11(13)6-10(9)16-8-2-4-14-5-3-8;12-11-5-10(8(7-16)6-14-11)15-9-1-3-13-4-2-9;1-2-13-8(12)5-4-11-7(10)3-6(5)9;7-4-1-5(8)9-2-3(4)6(10)11;6-5-1-3-7-4-2-5/h3-8H,2H2,1H3,(H,15,16,17);2-7H,1H3,(H,14,15,16);1-6,16H,7H2,(H,13,14,15);3-4H,2H2,1H3;1-2H,(H,10,11);1-4H,(H2,6,7)
InChIKeyFLCWWBCNGCQKET-UHFFFAOYSA-N
MW1283.24 g/mol
LogP13.39
Rot. Bonds13

About [6-chloro-4-(pyridin-4-ylamino)-3-pyridinyl]methanol;4,6-dichloropyridine-3-carboxylic acid;ethyl 6-chloro-4-(pyridin-4-ylamino)pyridine-3-carboxylate;ethyl 4,6-dichloropyridine-3-carboxylate;methyl 6-chloro-4-(pyridin-4-ylamino)pyridine-3-carboxylate;pyridin-4-amine

[6-chloro-4-(pyridin-4-ylamino)-3-pyridinyl]methanol;4,6-dichloropyridine-3-carboxylic acid;ethyl 6-chloro-4-(pyridin-4-ylamino)pyridine-3-carboxylate;ethyl 4,6-dichloropyridine-3-carboxylate;methyl 6-chloro-4-(pyridin-4-ylamino)pyridine-3-carboxylate;pyridin-4-amine (PubChem CID 158065060) has the molecular formula C55H48Cl7N13O9 and a molecular weight of 1283.24 g/mol. Its IUPAC name is [6-chloro-4-(pyridin-4-ylamino)-3-pyridinyl]methanol;4,6-dichloropyridine-3-carboxylic acid;ethyl 6-chloro-4-(pyridin-4-ylamino)pyridine-3-carboxylate;ethyl 4,6-dichloropyridine-3-carboxylate;methyl 6-chloro-4-(pyridin-4-ylamino)pyridine-3-carboxylate;pyridin-4-amine.

Molecular Properties

Compound Name[6-chloro-4-(pyridin-4-ylamino)-3-pyridinyl]methanol;4,6-dichloropyridine-3-carboxylic acid;ethyl 6-chloro-4-(pyridin-4-ylamino)pyridine-3-carboxylate;ethyl 4,6-dichloropyridine-3-carboxylate;methyl 6-chloro-4-(pyridin-4-ylamino)pyridine-3-carboxylate;pyridin-4-amine
PubChem CID158065060
Molecular FormulaC55H48Cl7N13O9
Molecular Weight1283.24 g/mol
Exact Mass1279.15
IUPAC Name[6-chloro-4-(pyridin-4-ylamino)-3-pyridinyl]methanol;4,6-dichloropyridine-3-carboxylic acid;ethyl 6-chloro-4-(pyridin-4-ylamino)pyridine-3-carboxylate;ethyl 4,6-dichloropyridine-3-carboxylate;methyl 6-chloro-4-(pyridin-4-ylamino)pyridine-3-carboxylate;pyridin-4-amine
SMILESCCOC(=O)c1cnc(Cl)cc1Cl.CCOC(=O)c1cnc(Cl)cc1Nc1ccncc1.COC(=O)c1cnc(Cl)cc1Nc1ccncc1.Nc1ccncc1.O=C(O)c1cnc(Cl)cc1Cl.OCc1cnc(Cl)cc1Nc1ccncc1
InChIInChI=1S/C13H12ClN3O2.C12H10ClN3O2.C11H10ClN3O.C8H7Cl2NO2.C6H3Cl2NO2.C5H6N2/c1-2-19-13(18)10-8-16-12(14)7-11(10)17-9-3-5-15-6-4-9;1-18-12(17)9-7-15-11(13)6-10(9)16-8-2-4-14-5-3-8;12-11-5-10(8(7-16)6-14-11)15-9-1-3-13-4-2-9;1-2-13-8(12)5-4-11-7(10)3-6(5)9;7-4-1-5(8)9-2-3(4)6(10)11;6-5-1-3-7-4-2-5/h3-8H,2H2,1H3,(H,15,16,17);2-7H,1H3,(H,14,15,16);1-6,16H,7H2,(H,13,14,15);3-4H,2H2,1H3;1-2H,(H,10,11);1-4H,(H2,6,7)
InChIKeyFLCWWBCNGCQKET-UHFFFAOYSA-N
XLogP13.39
TPSA314.55 Ų
H-Bond Donors6
H-Bond Acceptors21
Rotatable Bonds13
Heavy Atoms84
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001283.24
LogP ≤ 513.39
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze [6-chloro-4-(pyridin-4-ylamino)-3-pyridinyl]methanol;4,6-dichloropyridine-3-carboxylic acid;ethyl 6-chloro-4-(pyridin-4-ylamino)pyridine-3-carboxylate;ethyl 4,6-dichloropyridine-3-carboxylate;methyl 6-chloro-4-(pyridin-4-ylamino)pyridine-3-carboxylate;pyridin-4-amine with MolForge

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Related Compounds

[6-Chloro-4-(2,2,2-trifluoroethylamino)-3-pyridinyl]methanol;ethyl 6-chloro-4-(2,2,2-trifluoroethylamino)pyridine-3-carboxylate
CID 159429193
[6-Chloro-4-(2,2,2-trifluoroethylamino)-3-pyridinyl]methanol;ethyl 6-chloro-4-(2,2,2-trifluoroethylamino)pyridine-3-carboxylate;methane;oxolane
CID 160427801
Ethyl 6-chloro-4-(2-fluoro-4-iodoanilino)pyridine-3-carboxylate;ethyl 4,6-dichloropyridine-3-carboxylate
CID 88000940
Ethyl 6-chloro-4-(pyridin-4-ylamino)pyridine-3-carboxylate
CID 129037796
(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
Tert-butyl 2-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-3-carboxylate;tert-butyl 6-chloro-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-3-carboxylate;2-chloropyridin-4-amine
CID 157126036
CID 157163234
CID 157163234
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
ethyl 6-chloro-4-(methylamino)pyridine-3-carboxylate;ethyl 4,6-dichloropyridine-3-carboxylate;ethyl 6-methyl-4-(methylamino)pyridine-3-carboxylate;methylboronic acid;N,2,5-trimethylpyridin-4-amine
CID 157345786
(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
(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
Acetonitrile;ethanamine;ethyl 6-chloro-4-(ethylamino)pyridine-3-carboxylate;ethyl 4,6-dichloropyridine-3-carboxylate
CID 157804473

Frequently Asked Questions

What is the IUPAC name of [6-chloro-4-(pyridin-4-ylamino)-3-pyridinyl]methanol;4,6-dichloropyridine-3-carboxylic acid;ethyl 6-chloro-4-(pyridin-4-ylamino)pyridine-3-carboxylate;ethyl 4,6-dichloropyridine-3-carboxylate;methyl 6-chloro-4-(pyridin-4-ylamino)pyridine-3-carboxylate;pyridin-4-amine?
The IUPAC name of [6-chloro-4-(pyridin-4-ylamino)-3-pyridinyl]methanol;4,6-dichloropyridine-3-carboxylic acid;ethyl 6-chloro-4-(pyridin-4-ylamino)pyridine-3-carboxylate;ethyl 4,6-dichloropyridine-3-carboxylate;methyl 6-chloro-4-(pyridin-4-ylamino)pyridine-3-carboxylate;pyridin-4-amine (CID 158065060) is [6-chloro-4-(pyridin-4-ylamino)-3-pyridinyl]methanol;4,6-dichloropyridine-3-carboxylic acid;ethyl 6-chloro-4-(pyridin-4-ylamino)pyridine-3-carboxylate;ethyl 4,6-dichloropyridine-3-carboxylate;methyl 6-chloro-4-(pyridin-4-ylamino)pyridine-3-carboxylate;pyridin-4-amine.
What is the SMILES notation for [6-chloro-4-(pyridin-4-ylamino)-3-pyridinyl]methanol;4,6-dichloropyridine-3-carboxylic acid;ethyl 6-chloro-4-(pyridin-4-ylamino)pyridine-3-carboxylate;ethyl 4,6-dichloropyridine-3-carboxylate;methyl 6-chloro-4-(pyridin-4-ylamino)pyridine-3-carboxylate;pyridin-4-amine?
The canonical SMILES for [6-chloro-4-(pyridin-4-ylamino)-3-pyridinyl]methanol;4,6-dichloropyridine-3-carboxylic acid;ethyl 6-chloro-4-(pyridin-4-ylamino)pyridine-3-carboxylate;ethyl 4,6-dichloropyridine-3-carboxylate;methyl 6-chloro-4-(pyridin-4-ylamino)pyridine-3-carboxylate;pyridin-4-amine is CCOC(=O)c1cnc(Cl)cc1Cl.CCOC(=O)c1cnc(Cl)cc1Nc1ccncc1.COC(=O)c1cnc(Cl)cc1Nc1ccncc1.Nc1ccncc1.O=C(O)c1cnc(Cl)cc1Cl.OCc1cnc(Cl)cc1Nc1ccncc1.
What is the InChIKey of [6-chloro-4-(pyridin-4-ylamino)-3-pyridinyl]methanol;4,6-dichloropyridine-3-carboxylic acid;ethyl 6-chloro-4-(pyridin-4-ylamino)pyridine-3-carboxylate;ethyl 4,6-dichloropyridine-3-carboxylate;methyl 6-chloro-4-(pyridin-4-ylamino)pyridine-3-carboxylate;pyridin-4-amine?
The InChIKey is FLCWWBCNGCQKET-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O2.C12H10ClN3O2.C11H10ClN3O.C8H7Cl2NO2.C6H3Cl2NO2.C5H6N2/c1-2-19-13(18)10-8-16-12(14)7-11(10)17-9-3-5-15-6-4-9;1-18-12(17)9-7-15-11(13)6-10(9)16-8-2-4-14-5-3-8;12-11-5-10(8(7-16)6-14-11)15-9-1-3-13-4-2-9;1-2-13-8(12)5-4-11-7(10)3-6(5)9;7-4-1-5(8)9-2-3(4)6(10)11;6-5-1-3-7-4-2-5/h3-8H,2H2,1H3,(H,15,16,17);2-7H,1H3,(H,14,15,16);1-6,16H,7H2,(H,13,14,15);3-4H,2H2,1H3;1-2H,(H,10,11);1-4H,(H2,6,7).
What are the key properties of [6-chloro-4-(pyridin-4-ylamino)-3-pyridinyl]methanol;4,6-dichloropyridine-3-carboxylic acid;ethyl 6-chloro-4-(pyridin-4-ylamino)pyridine-3-carboxylate;ethyl 4,6-dichloropyridine-3-carboxylate;methyl 6-chloro-4-(pyridin-4-ylamino)pyridine-3-carboxylate;pyridin-4-amine?
[6-chloro-4-(pyridin-4-ylamino)-3-pyridinyl]methanol;4,6-dichloropyridine-3-carboxylic acid;ethyl 6-chloro-4-(pyridin-4-ylamino)pyridine-3-carboxylate;ethyl 4,6-dichloropyridine-3-carboxylate;methyl 6-chloro-4-(pyridin-4-ylamino)pyridine-3-carboxylate;pyridin-4-amine has a molecular weight of 1283.24 g/mol, XLogP of 13.39, 13 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for [6-chloro-4-(pyridin-4-ylamino)-3-pyridinyl]methanol;4,6-dichloropyridine-3-carboxylic acid;ethyl 6-chloro-4-(pyridin-4-ylamino)pyridine-3-carboxylate;ethyl 4,6-dichloropyridine-3-carboxylate;methyl 6-chloro-4-(pyridin-4-ylamino)pyridine-3-carboxylate;pyridin-4-amine is sourced from PubChem (CID 158065060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).