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

C35H50BrN9O6 — CID 158526359

IUPACmethyl 5-bromopyridine-2-carboxylate;methyl 5-(4-methylpiperazin-1-yl)pyridine-2-carboxylate;1-methylpiperazine;5-(4-methylpiperazin-1-yl)pyridine-2-carboxylic acid
SMILESCN1CCN(c2ccc(C(=O)O)nc2)CC1.CN1CCNCC1.COC(=O)c1ccc(Br)cn1.COC(=O)c1ccc(N2CCN(C)CC2)cn1
InChIInChI=1S/C12H17N3O2.C11H15N3O2.C7H6BrNO2.C5H12N2/c1-14-5-7-15(8-6-14)10-3-4-11(13-9-10)12(16)17-2;1-13-4-6-14(7-5-13)9-2-3-10(11(15)16)12-8-9;1-11-7(10)6-3-2-5(8)4-9-6;1-7-4-2-6-3-5-7/h3-4,9H,5-8H2,1-2H3;2-3,8H,4-7H2,1H3,(H,15,16);2-4H,1H3;6H,2-5H2,1H3
InChIKeyHMVGYNAZDGMYJP-UHFFFAOYSA-N
MW772.75 g/mol
LogP2.30
Rot. Bonds5

About 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

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 (PubChem CID 158526359) has the molecular formula C35H50BrN9O6 and a molecular weight of 772.75 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 5-bromopyridine-2-carboxylate;methyl 5-(4-methylpiperazin-1-yl)pyridine-2-carboxylate;1-methylpiperazine;5-(4-methylpiperazin-1-yl)pyridine-2-carboxylic acid
PubChem CID158526359
Molecular FormulaC35H50BrN9O6
Molecular Weight772.75 g/mol
Exact Mass771.31
IUPAC Namemethyl 5-bromopyridine-2-carboxylate;methyl 5-(4-methylpiperazin-1-yl)pyridine-2-carboxylate;1-methylpiperazine;5-(4-methylpiperazin-1-yl)pyridine-2-carboxylic acid
SMILESCN1CCN(c2ccc(C(=O)O)nc2)CC1.CN1CCNCC1.COC(=O)c1ccc(Br)cn1.COC(=O)c1ccc(N2CCN(C)CC2)cn1
InChIInChI=1S/C12H17N3O2.C11H15N3O2.C7H6BrNO2.C5H12N2/c1-14-5-7-15(8-6-14)10-3-4-11(13-9-10)12(16)17-2;1-13-4-6-14(7-5-13)9-2-3-10(11(15)16)12-8-9;1-11-7(10)6-3-2-5(8)4-9-6;1-7-4-2-6-3-5-7/h3-4,9H,5-8H2,1-2H3;2-3,8H,4-7H2,1H3,(H,15,16);2-4H,1H3;6H,2-5H2,1H3
InChIKeyHMVGYNAZDGMYJP-UHFFFAOYSA-N
XLogP2.30
TPSA156.80 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.75
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze 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 with MolForge

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Related Compounds

sodium;tert-butyl 4-[6-[[5-fluoro-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methylcarbamoyl]-3-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;[6-[2-(difluoromethyl)-4-pyridinyl]-5-fluoro-3-pyridinyl]methanamine;N-[[5-fluoro-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methyl]-5-piperazin-1-ylpyridine-2-carboxamide;methane;methyl 5-bromopyridine-2-carboxylate;methyl carbonochloridate;methyl 4-[6-[[5-fluoro-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methylcarbamoyl]-3-pyridinyl]piperazine-1-carboxylate;5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-2-carboxylic acid;hydroxide
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Methyl 5-(2,2,2-trifluoroethylamino)pyridine-2-carboxylate;5-(2,2,2-trifluoroethylamino)pyridine-2-carboxylic acid
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methyl 5-[(3S)-3-aminopiperidin-1-yl]pyridine-2-carboxylate;methyl 5-[(3S)-3-[(2-methyl-4-pyridinyl)methylamino]piperidin-1-yl]pyridine-2-carboxylate
CID 156473701
2-(2-Amino-5-phenylphenyl)-1-(5-piperazin-1-yl-2-pyridinyl)ethanone;tert-butyl 4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;tert-butyl 4-[6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylphenyl]acetyl]-3-pyridinyl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methyl 5-bromopyridine-2-carboxylate;5-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]pyridine-2-carboxylic acid
CID 157473886
5-Bromopyridine-2-carboxylic acid;methyl 5-bromopyridine-2-carboxylate;methyl 5-isocyanopyridine-2-carboxylate
CID 157700112
Ethanol;ethyl 5-(4-methylpiperazin-1-yl)pyridine-2-carboxylate;hydrazine;5-(4-methylpiperazin-1-yl)pyridine-2-carbohydrazide;1-methyl-4-pyridin-3-ylpiperazine
CID 157725182
3-(bromomethyl)-7-ethyl-5H-quinolin-6-one;tert-butyl 4-[6-(ethylcarbamoyl)-3-pyridinyl]piperazine-1-carboxylate;tert-butyl 4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;N-ethyl-5-[4-[(7-ethyl-6-oxo-5H-quinolin-3-yl)methyl]piperazin-1-yl]pyridine-2-carboxamide;N-ethyl-5-piperazin-1-ylpyridine-2-carboxamide
CID 157725322
Methyl 4-bromopyridine-2-carboxylate;morpholine;4-morpholin-4-ylpyridine-2-carboxylic acid
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Tert-butyl 4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;methane;methyl 5-bromopyridine-2-carboxylate
CID 157887244
2-hydroxy-1-[5-(N-phenylanilino)-2-pyridinyl]ethanone;methyl 5-bromopyridine-2-carboxylate;methyl 5-(N-phenylanilino)pyridine-2-carboxylate;N-phenylaniline
CID 157928807
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
tert-butyl (2S)-2-ethyl-4-(6-methoxycarbonyl-3-pyridinyl)piperazine-1-carboxylate;tert-butyl (2S)-2-ethylpiperazine-1-carboxylate;methane;methyl 5-bromopyridine-2-carboxylate;hydrochloride
CID 158145270

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1CCN(c2ccc(C(=O)O)nc2)CC1.CN1CCNCC1.COC(=O)c1ccc(Br)cn1.COC(=O)c1ccc(N2CCN(C)CC2)cn1.
What is the InChIKey of 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?
The InChIKey is HMVGYNAZDGMYJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2.C11H15N3O2.C7H6BrNO2.C5H12N2/c1-14-5-7-15(8-6-14)10-3-4-11(13-9-10)12(16)17-2;1-13-4-6-14(7-5-13)9-2-3-10(11(15)16)12-8-9;1-11-7(10)6-3-2-5(8)4-9-6;1-7-4-2-6-3-5-7/h3-4,9H,5-8H2,1-2H3;2-3,8H,4-7H2,1H3,(H,15,16);2-4H,1H3;6H,2-5H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 772.75 g/mol, XLogP of 2.30, 5 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158526359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).