2-amino-5-bromo-N-(2-morpholin-4-ylethyl)pyridine-3-carboxamide;2-amino-5-bromopyridine-3-carboxylic acid;(E)-3-[6-amino-5-(2-morpholin-4-ylethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid;tert-butyl (E)-3-[6-amino-5-(2-morpholin-4-ylethylcarbamoyl)-3-pyridinyl]prop-2-enoate;hydrobromide

C52H71Br3N14O12 — CID 158572491

IUPAC2-amino-5-bromo-N-(2-morpholin-4-ylethyl)pyridine-3-carboxamide;2-amino-5-bromopyridine-3-carboxylic acid;(E)-3-[6-amino-5-(2-morpholin-4-ylethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid;tert-butyl (E)-3-[6-amino-5-(2-morpholin-4-ylethylcarbamoyl)-3-pyridinyl]prop-2-enoate;hydrobromide
SMILESBr.CC(C)(C)OC(=O)/C=C/c1cnc(N)c(C(=O)NCCN2CCOCC2)c1.Nc1ncc(/C=C/C(=O)O)cc1C(=O)NCCN1CCOCC1.Nc1ncc(Br)cc1C(=O)NCCN1CCOCC1.Nc1ncc(Br)cc1C(=O)O
InChIInChI=1S/C19H28N4O4.C15H20N4O4.C12H17BrN4O2.C6H5BrN2O2.BrH/c1-19(2,3)27-16(24)5-4-14-12-15(17(20)22-13-14)18(25)21-6-7-23-8-10-26-11-9-23;16-14-12(9-11(10-18-14)1-2-13(20)21)15(22)17-3-4-19-5-7-23-8-6-19;13-9-7-10(11(14)16-8-9)12(18)15-1-2-17-3-5-19-6-4-17;7-3-1-4(6(10)11)5(8)9-2-3;/h4-5,12-13H,6-11H2,1-3H3,(H2,20,22)(H,21,25);1-2,9-10H,3-8H2,(H2,16,18)(H,17,22)(H,20,21);7-8H,1-6H2,(H2,14,16)(H,15,18);1-2H,(H2,8,9)(H,10,11);1H/b5-4+;2-1+;;;
InChIKeyJVAYBQYINFUQJH-DNDUWYCESA-N
MW1323.94 g/mol
LogP3.10
Rot. Bonds17

About 2-amino-5-bromo-N-(2-morpholin-4-ylethyl)pyridine-3-carboxamide;2-amino-5-bromopyridine-3-carboxylic acid;(E)-3-[6-amino-5-(2-morpholin-4-ylethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid;tert-butyl (E)-3-[6-amino-5-(2-morpholin-4-ylethylcarbamoyl)-3-pyridinyl]prop-2-enoate;hydrobromide

2-amino-5-bromo-N-(2-morpholin-4-ylethyl)pyridine-3-carboxamide;2-amino-5-bromopyridine-3-carboxylic acid;(E)-3-[6-amino-5-(2-morpholin-4-ylethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid;tert-butyl (E)-3-[6-amino-5-(2-morpholin-4-ylethylcarbamoyl)-3-pyridinyl]prop-2-enoate;hydrobromide (PubChem CID 158572491) has the molecular formula C52H71Br3N14O12 and a molecular weight of 1323.94 g/mol. Its IUPAC name is 2-amino-5-bromo-N-(2-morpholin-4-ylethyl)pyridine-3-carboxamide;2-amino-5-bromopyridine-3-carboxylic acid;(E)-3-[6-amino-5-(2-morpholin-4-ylethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid;tert-butyl (E)-3-[6-amino-5-(2-morpholin-4-ylethylcarbamoyl)-3-pyridinyl]prop-2-enoate;hydrobromide.

Molecular Properties

Compound Name2-amino-5-bromo-N-(2-morpholin-4-ylethyl)pyridine-3-carboxamide;2-amino-5-bromopyridine-3-carboxylic acid;(E)-3-[6-amino-5-(2-morpholin-4-ylethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid;tert-butyl (E)-3-[6-amino-5-(2-morpholin-4-ylethylcarbamoyl)-3-pyridinyl]prop-2-enoate;hydrobromide
PubChem CID158572491
Molecular FormulaC52H71Br3N14O12
Molecular Weight1323.94 g/mol
Exact Mass1320.29
IUPAC Name2-amino-5-bromo-N-(2-morpholin-4-ylethyl)pyridine-3-carboxamide;2-amino-5-bromopyridine-3-carboxylic acid;(E)-3-[6-amino-5-(2-morpholin-4-ylethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid;tert-butyl (E)-3-[6-amino-5-(2-morpholin-4-ylethylcarbamoyl)-3-pyridinyl]prop-2-enoate;hydrobromide
SMILESBr.CC(C)(C)OC(=O)/C=C/c1cnc(N)c(C(=O)NCCN2CCOCC2)c1.Nc1ncc(/C=C/C(=O)O)cc1C(=O)NCCN1CCOCC1.Nc1ncc(Br)cc1C(=O)NCCN1CCOCC1.Nc1ncc(Br)cc1C(=O)O
InChIInChI=1S/C19H28N4O4.C15H20N4O4.C12H17BrN4O2.C6H5BrN2O2.BrH/c1-19(2,3)27-16(24)5-4-14-12-15(17(20)22-13-14)18(25)21-6-7-23-8-10-26-11-9-23;16-14-12(9-11(10-18-14)1-2-13(20)21)15(22)17-3-4-19-5-7-23-8-6-19;13-9-7-10(11(14)16-8-9)12(18)15-1-2-17-3-5-19-6-4-17;7-3-1-4(6(10)11)5(8)9-2-3;/h4-5,12-13H,6-11H2,1-3H3,(H2,20,22)(H,21,25);1-2,9-10H,3-8H2,(H2,16,18)(H,17,22)(H,20,21);7-8H,1-6H2,(H2,14,16)(H,15,18);1-2H,(H2,8,9)(H,10,11);1H/b5-4+;2-1+;;;
InChIKeyJVAYBQYINFUQJH-DNDUWYCESA-N
XLogP3.10
TPSA381.25 Ų
H-Bond Donors9
H-Bond Acceptors21
Rotatable Bonds17
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001323.94
LogP ≤ 53.10
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze 2-amino-5-bromo-N-(2-morpholin-4-ylethyl)pyridine-3-carboxamide;2-amino-5-bromopyridine-3-carboxylic acid;(E)-3-[6-amino-5-(2-morpholin-4-ylethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid;tert-butyl (E)-3-[6-amino-5-(2-morpholin-4-ylethylcarbamoyl)-3-pyridinyl]prop-2-enoate;hydrobromide with MolForge

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Related Compounds

5-bromo-6-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-3-carboxylic acid;tert-butyl 4-[3-bromo-5-[(3,4-difluorophenyl)methyl-ethylcarbamoyl]-2-pyridinyl]piperazine-1-carboxylate;N-[(3,4-difluorophenyl)methyl]ethanamine
CID 157059584
6-Bromopyridine-3-carboxylic acid;(6-bromo-3-pyridinyl)-(2,2,3,3,5,5,6,6-octadeuteriopiperazin-1-yl)methanone;(6-bromo-3-pyridinyl)-[2,2,3,3,5,5,6,6-octadeuterio-4-(trideuteriomethyl)piperazin-1-yl]methanone;tert-butyl 4-(6-bromopyridine-3-carbonyl)-2,2,3,3,5,5,6,6-octadeuteriopiperazine-1-carboxylate;tert-butyl 2,2,3,3,5,5,6,6-octadeuteriopiperidine-1-carboxylate;hydrochloride
CID 157105647
5-bromopyridin-2-amine;6-[(6-bromopyridine-3-carbonyl)amino]-N-(5-bromo-2-pyridinyl)pyridine-3-carboxamide;6-[(6-bromopyridine-3-carbonyl)amino]pyridine-3-carboxylic acid;6-bromopyridine-3-carboxylic acid;2-chloro-1-methylpyridin-1-ium;methyl 6-aminopyridine-3-carboxylate;methyl 6-[(6-bromopyridine-3-carbonyl)amino]pyridine-3-carboxylate;6-(propylamino)-N-[5-[[5-(propylamino)-2-pyridinyl]carbamoyl]-2-pyridinyl]pyridine-3-carboxamide;5-N-propyl-2-N-[[6-[[6-(propylamino)-3-pyridinyl]methylamino]-3-pyridinyl]methyl]pyridine-2,5-diamine
CID 157130576
Tert-butyl 4-(5-methoxycarbonyl-2-pyridinyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;tert-butyl 2-propoxyacetate;methyl 6-fluoropyridine-3-carboxylate;methyl 6-[4-[2-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]ethyl]piperazin-1-yl]pyridine-3-carboxylate;methyl 6-piperazin-1-ylpyridine-3-carboxylate
CID 157212207
Sodium;6-aminopyridine-3-carboxylic acid;(6-amino-3-pyridinyl)-morpholin-4-ylmethanone;ethyl 6-aminopyridine-3-carboxylate;hydroxide
CID 157311485
6-amino-5-bromo-N-methyl-N-propylpyridine-3-carboxamide;6-amino-5-bromopyridine-3-carboxylic acid;tert-butyl 6-amino-5-bromopyridine-3-carboxylate;ethyl 6-amino-5-bromopyridine-3-carboxylate
CID 157373417
2-bromo-3-methyl-5-(oxiran-2-yl)pyridine;6-bromo-5-methylpyridine-3-carbaldehyde;1-(6-bromo-5-methyl-3-pyridinyl)-2-(2-hydroxyethylamino)ethanol;tert-butyl 2-[6-(benzhydrylideneamino)-5-methyl-3-pyridinyl]morpholine-4-carboxylate;tert-butyl N-[2-(6-bromo-5-methyl-3-pyridinyl)-2-hydroxyethyl]-N-(2-hydroxyethyl)carbamate;tert-butyl 2-(6-bromo-5-methyl-3-pyridinyl)morpholine-4-carboxylate;methanamine;methane
CID 157394715
6-(benzylamino)-N-[6-(benzylamino)-2-pyridinyl]pyridine-3-carboxamide;6-N-[[6-(benzylamino)-3-pyridinyl]methyl]pyridine-2,6-diamine;6-bromo-N-(6-bromo-2-pyridinyl)pyridine-3-carboxamide;6-bromopyridin-2-amine;6-bromopyridine-3-carboxylic acid;methane
CID 157451491
lithium;alumane;tert-butyl N-[5-(bromomethyl)-2-pyridinyl]carbamate;tert-butyl N-[5-(hydroxymethyl)-2-pyridinyl]carbamate;tert-butyl N-[5-[(4-methylpiperazin-1-yl)methyl]-2-pyridinyl]carbamate;ethyl 6-aminopyridine-3-carboxylate;ethyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]pyridine-3-carboxylate;hydride;1-methylpiperazine;5-[(4-methylpiperazin-1-yl)methyl]pyridin-2-amine
CID 157569701
6-bromo-N-(5-bromo-2-pyridinyl)pyridine-3-carboxamide;5-bromopyridin-2-amine;6-bromopyridine-3-carboxylic acid;5-butyl-N-[[6-(propylamino)-3-pyridinyl]methyl]pyridin-2-amine;N-(5-butyl-2-pyridinyl)-6-(propylamino)pyridine-3-carboxamide;methane
CID 157821957
Ethyl 5-bromopyridine-3-carboxylate;ethyl 5-[4,8,11-tris(5-ethoxycarbonyl-3-pyridinyl)-1,4,8,11-tetrazacyclotetradec-1-yl]pyridine-3-carboxylate;1,4,8,11-tetrazacyclotetradecane;5-[4,8,11-tris(5-carboxy-3-pyridinyl)-1,4,8,11-tetrazacyclotetradec-1-yl]pyridine-3-carboxylic acid
CID 158254383
6-amino-4-methoxy-1H-quinolin-2-one;2-bromopyridine-3-carboxylic acid;N-(4-methoxy-2-oxo-1H-quinolin-6-yl)-2-morpholin-4-ylpyridine-3-carboxamide;bis(2-morpholin-4-ylpyridine-3-carboxylic acid);oxane
CID 158397327

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-bromo-N-(2-morpholin-4-ylethyl)pyridine-3-carboxamide;2-amino-5-bromopyridine-3-carboxylic acid;(E)-3-[6-amino-5-(2-morpholin-4-ylethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid;tert-butyl (E)-3-[6-amino-5-(2-morpholin-4-ylethylcarbamoyl)-3-pyridinyl]prop-2-enoate;hydrobromide?
The IUPAC name of 2-amino-5-bromo-N-(2-morpholin-4-ylethyl)pyridine-3-carboxamide;2-amino-5-bromopyridine-3-carboxylic acid;(E)-3-[6-amino-5-(2-morpholin-4-ylethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid;tert-butyl (E)-3-[6-amino-5-(2-morpholin-4-ylethylcarbamoyl)-3-pyridinyl]prop-2-enoate;hydrobromide (CID 158572491) is 2-amino-5-bromo-N-(2-morpholin-4-ylethyl)pyridine-3-carboxamide;2-amino-5-bromopyridine-3-carboxylic acid;(E)-3-[6-amino-5-(2-morpholin-4-ylethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid;tert-butyl (E)-3-[6-amino-5-(2-morpholin-4-ylethylcarbamoyl)-3-pyridinyl]prop-2-enoate;hydrobromide.
What is the SMILES notation for 2-amino-5-bromo-N-(2-morpholin-4-ylethyl)pyridine-3-carboxamide;2-amino-5-bromopyridine-3-carboxylic acid;(E)-3-[6-amino-5-(2-morpholin-4-ylethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid;tert-butyl (E)-3-[6-amino-5-(2-morpholin-4-ylethylcarbamoyl)-3-pyridinyl]prop-2-enoate;hydrobromide?
The canonical SMILES for 2-amino-5-bromo-N-(2-morpholin-4-ylethyl)pyridine-3-carboxamide;2-amino-5-bromopyridine-3-carboxylic acid;(E)-3-[6-amino-5-(2-morpholin-4-ylethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid;tert-butyl (E)-3-[6-amino-5-(2-morpholin-4-ylethylcarbamoyl)-3-pyridinyl]prop-2-enoate;hydrobromide is Br.CC(C)(C)OC(=O)/C=C/c1cnc(N)c(C(=O)NCCN2CCOCC2)c1.Nc1ncc(/C=C/C(=O)O)cc1C(=O)NCCN1CCOCC1.Nc1ncc(Br)cc1C(=O)NCCN1CCOCC1.Nc1ncc(Br)cc1C(=O)O.
What is the InChIKey of 2-amino-5-bromo-N-(2-morpholin-4-ylethyl)pyridine-3-carboxamide;2-amino-5-bromopyridine-3-carboxylic acid;(E)-3-[6-amino-5-(2-morpholin-4-ylethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid;tert-butyl (E)-3-[6-amino-5-(2-morpholin-4-ylethylcarbamoyl)-3-pyridinyl]prop-2-enoate;hydrobromide?
The InChIKey is JVAYBQYINFUQJH-DNDUWYCESA-N. The full InChI is InChI=1S/C19H28N4O4.C15H20N4O4.C12H17BrN4O2.C6H5BrN2O2.BrH/c1-19(2,3)27-16(24)5-4-14-12-15(17(20)22-13-14)18(25)21-6-7-23-8-10-26-11-9-23;16-14-12(9-11(10-18-14)1-2-13(20)21)15(22)17-3-4-19-5-7-23-8-6-19;13-9-7-10(11(14)16-8-9)12(18)15-1-2-17-3-5-19-6-4-17;7-3-1-4(6(10)11)5(8)9-2-3;/h4-5,12-13H,6-11H2,1-3H3,(H2,20,22)(H,21,25);1-2,9-10H,3-8H2,(H2,16,18)(H,17,22)(H,20,21);7-8H,1-6H2,(H2,14,16)(H,15,18);1-2H,(H2,8,9)(H,10,11);1H/b5-4+;2-1+;;;.
What are the key properties of 2-amino-5-bromo-N-(2-morpholin-4-ylethyl)pyridine-3-carboxamide;2-amino-5-bromopyridine-3-carboxylic acid;(E)-3-[6-amino-5-(2-morpholin-4-ylethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid;tert-butyl (E)-3-[6-amino-5-(2-morpholin-4-ylethylcarbamoyl)-3-pyridinyl]prop-2-enoate;hydrobromide?
2-amino-5-bromo-N-(2-morpholin-4-ylethyl)pyridine-3-carboxamide;2-amino-5-bromopyridine-3-carboxylic acid;(E)-3-[6-amino-5-(2-morpholin-4-ylethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid;tert-butyl (E)-3-[6-amino-5-(2-morpholin-4-ylethylcarbamoyl)-3-pyridinyl]prop-2-enoate;hydrobromide has a molecular weight of 1323.94 g/mol, XLogP of 3.10, 17 rotatable bonds, 9 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-bromo-N-(2-morpholin-4-ylethyl)pyridine-3-carboxamide;2-amino-5-bromopyridine-3-carboxylic acid;(E)-3-[6-amino-5-(2-morpholin-4-ylethylcarbamoyl)-3-pyridinyl]prop-2-enoic acid;tert-butyl (E)-3-[6-amino-5-(2-morpholin-4-ylethylcarbamoyl)-3-pyridinyl]prop-2-enoate;hydrobromide is sourced from PubChem (CID 158572491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).