(E)-but-2-enedioic acid;tert-butyl 5-pyrazin-2-ylpyridine-2-carboxylate;chloro(oxoboranyl)phosphane;methane;bis(N-[[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]-5-pyrazin-2-ylpyridine-2-carboxamide);5-pyrazin-2-ylpyridine-2-carboxylic acid;hydrochloride

C75H72BCl2N18O11P — CID 158893545

IUPAC(E)-but-2-enedioic acid;tert-butyl 5-pyrazin-2-ylpyridine-2-carboxylate;chloro(oxoboranyl)phosphane;methane;bis(N-[[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]-5-pyrazin-2-ylpyridine-2-carboxamide);5-pyrazin-2-ylpyridine-2-carboxylic acid;hydrochloride
SMILESC.CC(C)(C)OC(=O)c1ccc(-c2cnccn2)cn1.Cc1cc(-c2ncc(CNC(=O)c3ccc(-c4cnccn4)cn3)cc2C)ccn1.Cc1cc(-c2ncc(CNC(=O)c3ccc(-c4cnccn4)cn3)cc2C)ccn1.Cl.O=BPCl.O=C(O)/C=C/C(=O)O.O=C(O)c1ccc(-c2cnccn2)cn1
InChIInChI=1S/2C23H20N6O.C14H15N3O2.C10H7N3O2.C4H4O4.CH4.BClHOP.ClH/c2*1-15-9-17(11-28-22(15)18-5-6-25-16(2)10-18)12-29-23(30)20-4-3-19(13-27-20)21-14-24-7-8-26-21;1-14(2,3)19-13(18)11-5-4-10(8-17-11)12-9-15-6-7-16-12;14-10(15)8-2-1-7(5-13-8)9-6-11-3-4-12-9;5-3(6)1-2-4(7)8;;2-4-1-3;/h2*3-11,13-14H,12H2,1-2H3,(H,29,30);4-9H,1-3H3;1-6H,(H,14,15);1-2H,(H,5,6)(H,7,8);1H4;4H;1H/b;;;;2-1+;;;
InChIKeyIOKJMEJLEYOJPO-YPJOPKGDSA-N
MW1514.21 g/mol
LogP12.37
Rot. Bonds17

About (E)-but-2-enedioic acid;tert-butyl 5-pyrazin-2-ylpyridine-2-carboxylate;chloro(oxoboranyl)phosphane;methane;bis(N-[[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]-5-pyrazin-2-ylpyridine-2-carboxamide);5-pyrazin-2-ylpyridine-2-carboxylic acid;hydrochloride

(E)-but-2-enedioic acid;tert-butyl 5-pyrazin-2-ylpyridine-2-carboxylate;chloro(oxoboranyl)phosphane;methane;bis(N-[[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]-5-pyrazin-2-ylpyridine-2-carboxamide);5-pyrazin-2-ylpyridine-2-carboxylic acid;hydrochloride (PubChem CID 158893545) has the molecular formula C75H72BCl2N18O11P and a molecular weight of 1514.21 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;tert-butyl 5-pyrazin-2-ylpyridine-2-carboxylate;chloro(oxoboranyl)phosphane;methane;bis(N-[[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]-5-pyrazin-2-ylpyridine-2-carboxamide);5-pyrazin-2-ylpyridine-2-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;tert-butyl 5-pyrazin-2-ylpyridine-2-carboxylate;chloro(oxoboranyl)phosphane;methane;bis(N-[[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]-5-pyrazin-2-ylpyridine-2-carboxamide);5-pyrazin-2-ylpyridine-2-carboxylic acid;hydrochloride
PubChem CID158893545
Molecular FormulaC75H72BCl2N18O11P
Molecular Weight1514.21 g/mol
Exact Mass1512.48
IUPAC Name(E)-but-2-enedioic acid;tert-butyl 5-pyrazin-2-ylpyridine-2-carboxylate;chloro(oxoboranyl)phosphane;methane;bis(N-[[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]-5-pyrazin-2-ylpyridine-2-carboxamide);5-pyrazin-2-ylpyridine-2-carboxylic acid;hydrochloride
SMILESC.CC(C)(C)OC(=O)c1ccc(-c2cnccn2)cn1.Cc1cc(-c2ncc(CNC(=O)c3ccc(-c4cnccn4)cn3)cc2C)ccn1.Cc1cc(-c2ncc(CNC(=O)c3ccc(-c4cnccn4)cn3)cc2C)ccn1.Cl.O=BPCl.O=C(O)/C=C/C(=O)O.O=C(O)c1ccc(-c2cnccn2)cn1
InChIInChI=1S/2C23H20N6O.C14H15N3O2.C10H7N3O2.C4H4O4.CH4.BClHOP.ClH/c2*1-15-9-17(11-28-22(15)18-5-6-25-16(2)10-18)12-29-23(30)20-4-3-19(13-27-20)21-14-24-7-8-26-21;1-14(2,3)19-13(18)11-5-4-10(8-17-11)12-9-15-6-7-16-12;14-10(15)8-2-1-7(5-13-8)9-6-11-3-4-12-9;5-3(6)1-2-4(7)8;;2-4-1-3;/h2*3-11,13-14H,12H2,1-2H3,(H,29,30);4-9H,1-3H3;1-6H,(H,14,15);1-2H,(H,5,6)(H,7,8);1H4;4H;1H/b;;;;2-1+;;;
InChIKeyIOKJMEJLEYOJPO-YPJOPKGDSA-N
XLogP12.37
TPSA419.71 Ų
H-Bond Donors5
H-Bond Acceptors24
Rotatable Bonds17
Heavy Atoms108
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001514.21
LogP ≤ 512.37
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze (E)-but-2-enedioic acid;tert-butyl 5-pyrazin-2-ylpyridine-2-carboxylate;chloro(oxoboranyl)phosphane;methane;bis(N-[[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]-5-pyrazin-2-ylpyridine-2-carboxamide);5-pyrazin-2-ylpyridine-2-carboxylic acid;hydrochloride with MolForge

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Related Compounds

tert-butyl 5-bromopyridine-2-carboxylate;tert-butyl 5-pyrazin-2-ylpyridine-2-carboxylate;methane;palladium;bis(5-pyrazin-2-ylpyridine-2-carboxylic acid);5-pyrazin-2-yl-N-[[6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methyl]pyridine-2-carboxamide;tributyl(pyrazin-2-yl)stannane;[6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methanamine;tetrakis(triphenylphosphane)
CID 157134852
methane;[5-methyl-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methanamine;N-[[5-methyl-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methyl]-5-pyrazin-2-ylpyridine-2-carboxamide;5-pyrazin-2-ylpyridine-2-carboxylic acid
CID 159323720
[5-methyl-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methanamine;N-[[5-methyl-6-[2-(trifluoromethyl)-4-pyridinyl]-3-pyridinyl]methyl]-4-pyrazin-2-ylbenzamide;4-pyrazin-2-ylbenzoic acid
CID 159811738
Tris(4-(6-amino-3-pyridinyl)-6-(ethylcarbamoyl)pyridine-2-carboxylic acid);samarium
CID 139213301
Tris(4-(6-amino-3-pyridinyl)-6-(ethylcarbamoyl)pyridine-2-carboxylic acid);europium
CID 139213316
Tris(4-(6-amino-3-pyridinyl)-6-(ethylcarbamoyl)pyridine-2-carboxylic acid);terbium
CID 139213331
Tris(4-(6-amino-3-pyridinyl)-6-(ethylcarbamoyl)pyridine-2-carboxylic acid);dysprosium
CID 139213346
methyl 5-[(E)-2-[3,5,6-tris[(E)-2-(6-methoxycarbonyl-3-pyridinyl)ethenyl]pyrazin-2-yl]ethenyl]pyridine-2-carboxylate
CID 21746157
Methyl 5-[2-[3,5,6-tris[2-(6-methoxycarbonyl-3-pyridinyl)ethenyl]pyrazin-2-yl]ethenyl]pyridine-2-carboxylate
CID 53807988
benzyl N-[(2S)-1-oxo-1-(pyridin-2-ylmethylamino)octan-2-yl]carbamate;bis(tert-butyl (7S)-7-amino-8-oxo-8-(pyridin-2-ylmethylamino)octanoate);tert-butyl (7S)-8-oxo-7-(phenylmethoxycarbonylamino)-8-(pyridin-2-ylmethylamino)octanoate;6,7-dihydro-5H-quinolin-8-one;(2S)-8-[(2-methylpropan-2-yl)oxy]-8-oxo-2-(phenylmethoxycarbonylamino)octanoic acid
CID 157535060
tert-butyl 4-[(4-methoxycarbonylphenyl)methylamino]piperidine-1-carboxylate;tert-butyl 4-[(4-methoxycarbonylphenyl)methyl-(5-pentylpyridine-2-carbonyl)amino]piperidine-1-carboxylate;N-[[4-[(2,6-difluorophenyl)methylcarbamoyl]phenyl]methyl]-N-[1-(3-methylbutyl)piperidin-4-yl]-5-pentylpyridine-2-carboxamide;4-[[[1-(3-methylbutyl)piperidin-4-yl]-(5-pentylpyridine-2-carbonyl)amino]methyl]benzoic acid;methyl 4-[[[1-(3-methylbutyl)piperidin-4-yl]-(5-pentylpyridine-2-carbonyl)amino]methyl]benzoate;methyl 4-[[(5-pentylpyridine-2-carbonyl)-piperidin-4-ylamino]methyl]benzoate;5-pentylpyridine-2-carboxylic acid
CID 157580367
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

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;tert-butyl 5-pyrazin-2-ylpyridine-2-carboxylate;chloro(oxoboranyl)phosphane;methane;bis(N-[[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]-5-pyrazin-2-ylpyridine-2-carboxamide);5-pyrazin-2-ylpyridine-2-carboxylic acid;hydrochloride?
The IUPAC name of (E)-but-2-enedioic acid;tert-butyl 5-pyrazin-2-ylpyridine-2-carboxylate;chloro(oxoboranyl)phosphane;methane;bis(N-[[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]-5-pyrazin-2-ylpyridine-2-carboxamide);5-pyrazin-2-ylpyridine-2-carboxylic acid;hydrochloride (CID 158893545) is (E)-but-2-enedioic acid;tert-butyl 5-pyrazin-2-ylpyridine-2-carboxylate;chloro(oxoboranyl)phosphane;methane;bis(N-[[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]-5-pyrazin-2-ylpyridine-2-carboxamide);5-pyrazin-2-ylpyridine-2-carboxylic acid;hydrochloride.
What is the SMILES notation for (E)-but-2-enedioic acid;tert-butyl 5-pyrazin-2-ylpyridine-2-carboxylate;chloro(oxoboranyl)phosphane;methane;bis(N-[[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]-5-pyrazin-2-ylpyridine-2-carboxamide);5-pyrazin-2-ylpyridine-2-carboxylic acid;hydrochloride?
The canonical SMILES for (E)-but-2-enedioic acid;tert-butyl 5-pyrazin-2-ylpyridine-2-carboxylate;chloro(oxoboranyl)phosphane;methane;bis(N-[[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]-5-pyrazin-2-ylpyridine-2-carboxamide);5-pyrazin-2-ylpyridine-2-carboxylic acid;hydrochloride is C.CC(C)(C)OC(=O)c1ccc(-c2cnccn2)cn1.Cc1cc(-c2ncc(CNC(=O)c3ccc(-c4cnccn4)cn3)cc2C)ccn1.Cc1cc(-c2ncc(CNC(=O)c3ccc(-c4cnccn4)cn3)cc2C)ccn1.Cl.O=BPCl.O=C(O)/C=C/C(=O)O.O=C(O)c1ccc(-c2cnccn2)cn1.
What is the InChIKey of (E)-but-2-enedioic acid;tert-butyl 5-pyrazin-2-ylpyridine-2-carboxylate;chloro(oxoboranyl)phosphane;methane;bis(N-[[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]-5-pyrazin-2-ylpyridine-2-carboxamide);5-pyrazin-2-ylpyridine-2-carboxylic acid;hydrochloride?
The InChIKey is IOKJMEJLEYOJPO-YPJOPKGDSA-N. The full InChI is InChI=1S/2C23H20N6O.C14H15N3O2.C10H7N3O2.C4H4O4.CH4.BClHOP.ClH/c2*1-15-9-17(11-28-22(15)18-5-6-25-16(2)10-18)12-29-23(30)20-4-3-19(13-27-20)21-14-24-7-8-26-21;1-14(2,3)19-13(18)11-5-4-10(8-17-11)12-9-15-6-7-16-12;14-10(15)8-2-1-7(5-13-8)9-6-11-3-4-12-9;5-3(6)1-2-4(7)8;;2-4-1-3;/h2*3-11,13-14H,12H2,1-2H3,(H,29,30);4-9H,1-3H3;1-6H,(H,14,15);1-2H,(H,5,6)(H,7,8);1H4;4H;1H/b;;;;2-1+;;;.
What are the key properties of (E)-but-2-enedioic acid;tert-butyl 5-pyrazin-2-ylpyridine-2-carboxylate;chloro(oxoboranyl)phosphane;methane;bis(N-[[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]-5-pyrazin-2-ylpyridine-2-carboxamide);5-pyrazin-2-ylpyridine-2-carboxylic acid;hydrochloride?
(E)-but-2-enedioic acid;tert-butyl 5-pyrazin-2-ylpyridine-2-carboxylate;chloro(oxoboranyl)phosphane;methane;bis(N-[[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]-5-pyrazin-2-ylpyridine-2-carboxamide);5-pyrazin-2-ylpyridine-2-carboxylic acid;hydrochloride has a molecular weight of 1514.21 g/mol, XLogP of 12.37, 17 rotatable bonds, 5 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;tert-butyl 5-pyrazin-2-ylpyridine-2-carboxylate;chloro(oxoboranyl)phosphane;methane;bis(N-[[5-methyl-6-(2-methyl-4-pyridinyl)-3-pyridinyl]methyl]-5-pyrazin-2-ylpyridine-2-carboxamide);5-pyrazin-2-ylpyridine-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 158893545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).