6-bromopyridine-2-carboxylic acid;tert-butyl 4-(3-amino-4-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[3-[(6-bromopyridine-2-carbonyl)amino]-4-pyridinyl]piperazine-1-carboxylate

C40H50Br2N10O7 — CID 162018881

IUPAC6-bromopyridine-2-carboxylic acid;tert-butyl 4-(3-amino-4-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[3-[(6-bromopyridine-2-carbonyl)amino]-4-pyridinyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccncc2N)CC1.CC(C)(C)OC(=O)N1CCN(c2ccncc2NC(=O)c2cccc(Br)n2)CC1.O=C(O)c1cccc(Br)n1
InChIInChI=1S/C20H24BrN5O3.C14H22N4O2.C6H4BrNO2/c1-20(2,3)29-19(28)26-11-9-25(10-12-26)16-7-8-22-13-15(16)24-18(27)14-5-4-6-17(21)23-14;1-14(2,3)20-13(19)18-8-6-17(7-9-18)12-4-5-16-10-11(12)15;7-5-3-1-2-4(8-5)6(9)10/h4-8,13H,9-12H2,1-3H3,(H,24,27);4-5,10H,6-9,15H2,1-3H3;1-3H,(H,9,10)
InChIKeyYUMHCCXDNADBBO-UHFFFAOYSA-N
MW942.71 g/mol
LogP6.81
Rot. Bonds5

About 6-bromopyridine-2-carboxylic acid;tert-butyl 4-(3-amino-4-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[3-[(6-bromopyridine-2-carbonyl)amino]-4-pyridinyl]piperazine-1-carboxylate

6-bromopyridine-2-carboxylic acid;tert-butyl 4-(3-amino-4-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[3-[(6-bromopyridine-2-carbonyl)amino]-4-pyridinyl]piperazine-1-carboxylate (PubChem CID 162018881) has the molecular formula C40H50Br2N10O7 and a molecular weight of 942.71 g/mol. Its IUPAC name is 6-bromopyridine-2-carboxylic acid;tert-butyl 4-(3-amino-4-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[3-[(6-bromopyridine-2-carbonyl)amino]-4-pyridinyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name6-bromopyridine-2-carboxylic acid;tert-butyl 4-(3-amino-4-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[3-[(6-bromopyridine-2-carbonyl)amino]-4-pyridinyl]piperazine-1-carboxylate
PubChem CID162018881
Molecular FormulaC40H50Br2N10O7
Molecular Weight942.71 g/mol
Exact Mass940.22
IUPAC Name6-bromopyridine-2-carboxylic acid;tert-butyl 4-(3-amino-4-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[3-[(6-bromopyridine-2-carbonyl)amino]-4-pyridinyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccncc2N)CC1.CC(C)(C)OC(=O)N1CCN(c2ccncc2NC(=O)c2cccc(Br)n2)CC1.O=C(O)c1cccc(Br)n1
InChIInChI=1S/C20H24BrN5O3.C14H22N4O2.C6H4BrNO2/c1-20(2,3)29-19(28)26-11-9-25(10-12-26)16-7-8-22-13-15(16)24-18(27)14-5-4-6-17(21)23-14;1-14(2,3)20-13(19)18-8-6-17(7-9-18)12-4-5-16-10-11(12)15;7-5-3-1-2-4(8-5)6(9)10/h4-8,13H,9-12H2,1-3H3,(H,24,27);4-5,10H,6-9,15H2,1-3H3;1-3H,(H,9,10)
InChIKeyYUMHCCXDNADBBO-UHFFFAOYSA-N
XLogP6.81
TPSA209.54 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds5
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500942.71
LogP ≤ 56.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 6-bromopyridine-2-carboxylic acid;tert-butyl 4-(3-amino-4-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[3-[(6-bromopyridine-2-carbonyl)amino]-4-pyridinyl]piperazine-1-carboxylate with MolForge

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Related Compounds

8-bromo-1,6-naphthyridine-2-carboxylic acid;8-bromo-N-[(1R)-1-phenylethyl]-1,6-naphthyridine-2-carboxamide;methane;(1R)-1-phenylethanamine
CID 157228091
magnesium;2-bromo-1-(5-tritio-2-pyridinyl)ethanone;carbanide;N-(hydroxymethyl)-N-methyl-5-tritiopyridine-2-carboxamide;methane;methylaminomethanol;5-tritiopyridine-2-carboxylic acid;bis(1-(5-tritio-2-pyridinyl)ethanone);chloride
CID 157324821
N-(2-aminoethyl)-4-methylpyridine-2-carboxamide;N-(6-aminohexyl)-4-methylpyridine-2-carboxamide;N-[2-(dimethylamino)ethyl]-4-methylpyridine-2-carboxamide;N,4-dimethylpyridine-2-carboxamide;N-(2-methoxyethyl)-4-methylpyridine-2-carboxamide;4-methyl-N-[2-(methylamino)ethyl]pyridine-2-carboxamide;2-[(4-methylpyridine-2-carbonyl)amino]acetic acid;4-methylpyridine-2-carboxamide;4-methylpyridine-2-carboxylic acid
CID 157625500
Tert-butyl 4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methane;methyl 5-bromopyridine-2-carboxylate
CID 157887244
4-aminocyclohexane-1,3-dione;tert-butyl 4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;N-(2,6-dioxopiperidin-3-yl)-5-piperazin-1-ylpyridine-2-carboxamide;methyl 5-bromopyridine-2-carboxylate;5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-2-carboxylic acid;hydrochloride
CID 158037620
3-Aminopyridine-2-carboxylic acid;tert-butyl 2-(aminomethyl)piperidine-1-carboxylate;tert-butyl 2-[[(3-aminopyridine-2-carbonyl)amino]methyl]piperidine-1-carboxylate
CID 158073764
tert-butyl (2S)-4-(2-bromo-6-methoxycarbonyl-3-pyridinyl)-2-ethylpiperazine-1-carboxylate;tert-butyl (2S)-2-ethyl-4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;methyl 6-bromo-5-[(3S)-3-ethylpiperazin-1-yl]pyridine-2-carboxylate
CID 158250187
3-aminopiperidine-2,6-dione;tert-butyl 4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;N-(2,6-dioxopiperidin-3-yl)-5-piperazin-1-ylpyridine-2-carboxamide;methyl 5-bromopyridine-2-carboxylate;5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-2-carboxylic acid;hydrochloride
CID 158271643
5-bromo-3-fluoropyridine-2-carbonitrile;5-bromo-N-methyl-3-morpholin-4-ylpyridine-2-carboxamide;5-bromo-3-morpholin-4-ylpyridine-2-carbonitrile;5-bromo-3-morpholin-4-ylpyridine-2-carboxylic acid;methane
CID 158511373
Methyl 5-bromopyridine-2-carboxylate;methyl 5-(4-methylpiperazin-1-yl)pyridine-2-carboxylate;1-methylpiperazine;5-(4-methylpiperazin-1-yl)pyridine-2-carboxylic acid
CID 158526359
acetic acid;tert-butyl (2S,5R)-2-ethyl-4-(6-methoxycarbonyl-3-pyridinyl)-5-methylpiperazine-1-carboxylate;tert-butyl (2S,5R)-2-ethyl-5-methylpiperazine-1-carboxylate;methyl 5-bromopyridine-2-carboxylate;hydrochloride
CID 158558071
bis(N-hydroxy-4-morpholin-4-ylpyridine-2-carboxamide);N-[(2-methylpropan-2-yl)oxy]-4-morpholin-4-ylpyridine-2-carboxamide;4-morpholin-4-ylpyridine-2-carboxylic acid;hydrochloride
CID 158593652

Frequently Asked Questions

What is the IUPAC name of 6-bromopyridine-2-carboxylic acid;tert-butyl 4-(3-amino-4-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[3-[(6-bromopyridine-2-carbonyl)amino]-4-pyridinyl]piperazine-1-carboxylate?
The IUPAC name of 6-bromopyridine-2-carboxylic acid;tert-butyl 4-(3-amino-4-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[3-[(6-bromopyridine-2-carbonyl)amino]-4-pyridinyl]piperazine-1-carboxylate (CID 162018881) is 6-bromopyridine-2-carboxylic acid;tert-butyl 4-(3-amino-4-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[3-[(6-bromopyridine-2-carbonyl)amino]-4-pyridinyl]piperazine-1-carboxylate.
What is the SMILES notation for 6-bromopyridine-2-carboxylic acid;tert-butyl 4-(3-amino-4-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[3-[(6-bromopyridine-2-carbonyl)amino]-4-pyridinyl]piperazine-1-carboxylate?
The canonical SMILES for 6-bromopyridine-2-carboxylic acid;tert-butyl 4-(3-amino-4-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[3-[(6-bromopyridine-2-carbonyl)amino]-4-pyridinyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccncc2N)CC1.CC(C)(C)OC(=O)N1CCN(c2ccncc2NC(=O)c2cccc(Br)n2)CC1.O=C(O)c1cccc(Br)n1.
What is the InChIKey of 6-bromopyridine-2-carboxylic acid;tert-butyl 4-(3-amino-4-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[3-[(6-bromopyridine-2-carbonyl)amino]-4-pyridinyl]piperazine-1-carboxylate?
The InChIKey is YUMHCCXDNADBBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BrN5O3.C14H22N4O2.C6H4BrNO2/c1-20(2,3)29-19(28)26-11-9-25(10-12-26)16-7-8-22-13-15(16)24-18(27)14-5-4-6-17(21)23-14;1-14(2,3)20-13(19)18-8-6-17(7-9-18)12-4-5-16-10-11(12)15;7-5-3-1-2-4(8-5)6(9)10/h4-8,13H,9-12H2,1-3H3,(H,24,27);4-5,10H,6-9,15H2,1-3H3;1-3H,(H,9,10).
What are the key properties of 6-bromopyridine-2-carboxylic acid;tert-butyl 4-(3-amino-4-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[3-[(6-bromopyridine-2-carbonyl)amino]-4-pyridinyl]piperazine-1-carboxylate?
6-bromopyridine-2-carboxylic acid;tert-butyl 4-(3-amino-4-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[3-[(6-bromopyridine-2-carbonyl)amino]-4-pyridinyl]piperazine-1-carboxylate has a molecular weight of 942.71 g/mol, XLogP of 6.81, 5 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromopyridine-2-carboxylic acid;tert-butyl 4-(3-amino-4-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[3-[(6-bromopyridine-2-carbonyl)amino]-4-pyridinyl]piperazine-1-carboxylate is sourced from PubChem (CID 162018881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).