5-[6-(4-carbamimidoylphenyl)-3-pyridinyl]pyrazine-2-carboximidamide;5-chloropyrazine-2-carbonitrile;(6-chloro-3-pyridinyl)boronic acid;5-(6-chloro-3-pyridinyl)pyrazine-2-carbonitrile;(4-cyanophenyl)boronic acid;5-[6-(4-isocyanophenyl)-3-pyridinyl]pyrazine-2-carbonitrile

C61H42B2Cl3N21O4 — CID 169424432

IUPAC5-[6-(4-carbamimidoylphenyl)-3-pyridinyl]pyrazine-2-carboximidamide;5-chloropyrazine-2-carbonitrile;(6-chloro-3-pyridinyl)boronic acid;5-(6-chloro-3-pyridinyl)pyrazine-2-carbonitrile;(4-cyanophenyl)boronic acid;5-[6-(4-isocyanophenyl)-3-pyridinyl]pyrazine-2-carbonitrile
SMILESN#Cc1ccc(B(O)O)cc1.N#Cc1cnc(-c2ccc(Cl)nc2)cn1.N#Cc1cnc(Cl)cn1.OB(O)c1ccc(Cl)nc1.[C-]#[N+]c1ccc(-c2ccc(-c3cnc(C#N)cn3)cn2)cc1.[H]/N=C(\N)c1ccc(-c2ccc(-c3cnc(/C(N)=N/[H])cn3)cn2)cc1
InChIInChI=1S/C17H15N7.C17H9N5.C10H5ClN4.C7H6BNO2.C5H5BClNO2.C5H2ClN3/c18-16(19)11-3-1-10(2-4-11)13-6-5-12(7-22-13)14-8-24-15(9-23-14)17(20)21;1-19-14-5-2-12(3-6-14)16-7-4-13(9-21-16)17-11-20-15(8-18)10-22-17;11-10-2-1-7(4-15-10)9-6-13-8(3-12)5-14-9;9-5-6-1-3-7(4-2-6)8(10)11;7-5-2-1-4(3-8-5)6(9)10;6-5-3-8-4(1-7)2-9-5/h1-9H,(H3,18,19)(H3,20,21);2-7,9-11H;1-2,4-6H;1-4,10-11H;1-3,9-10H;2-3H
InChIKeyCLMYEYOHRNUJAM-UHFFFAOYSA-N
MW1261.13 g/mol
LogP7.12
Rot. Bonds9

About 5-[6-(4-carbamimidoylphenyl)-3-pyridinyl]pyrazine-2-carboximidamide;5-chloropyrazine-2-carbonitrile;(6-chloro-3-pyridinyl)boronic acid;5-(6-chloro-3-pyridinyl)pyrazine-2-carbonitrile;(4-cyanophenyl)boronic acid;5-[6-(4-isocyanophenyl)-3-pyridinyl]pyrazine-2-carbonitrile

5-[6-(4-carbamimidoylphenyl)-3-pyridinyl]pyrazine-2-carboximidamide;5-chloropyrazine-2-carbonitrile;(6-chloro-3-pyridinyl)boronic acid;5-(6-chloro-3-pyridinyl)pyrazine-2-carbonitrile;(4-cyanophenyl)boronic acid;5-[6-(4-isocyanophenyl)-3-pyridinyl]pyrazine-2-carbonitrile (PubChem CID 169424432) has the molecular formula C61H42B2Cl3N21O4 and a molecular weight of 1261.13 g/mol. Its IUPAC name is 5-[6-(4-carbamimidoylphenyl)-3-pyridinyl]pyrazine-2-carboximidamide;5-chloropyrazine-2-carbonitrile;(6-chloro-3-pyridinyl)boronic acid;5-(6-chloro-3-pyridinyl)pyrazine-2-carbonitrile;(4-cyanophenyl)boronic acid;5-[6-(4-isocyanophenyl)-3-pyridinyl]pyrazine-2-carbonitrile.

Molecular Properties

Compound Name5-[6-(4-carbamimidoylphenyl)-3-pyridinyl]pyrazine-2-carboximidamide;5-chloropyrazine-2-carbonitrile;(6-chloro-3-pyridinyl)boronic acid;5-(6-chloro-3-pyridinyl)pyrazine-2-carbonitrile;(4-cyanophenyl)boronic acid;5-[6-(4-isocyanophenyl)-3-pyridinyl]pyrazine-2-carbonitrile
PubChem CID169424432
Molecular FormulaC61H42B2Cl3N21O4
Molecular Weight1261.13 g/mol
Exact Mass1259.30
IUPAC Name5-[6-(4-carbamimidoylphenyl)-3-pyridinyl]pyrazine-2-carboximidamide;5-chloropyrazine-2-carbonitrile;(6-chloro-3-pyridinyl)boronic acid;5-(6-chloro-3-pyridinyl)pyrazine-2-carbonitrile;(4-cyanophenyl)boronic acid;5-[6-(4-isocyanophenyl)-3-pyridinyl]pyrazine-2-carbonitrile
SMILESN#Cc1ccc(B(O)O)cc1.N#Cc1cnc(-c2ccc(Cl)nc2)cn1.N#Cc1cnc(Cl)cn1.OB(O)c1ccc(Cl)nc1.[C-]#[N+]c1ccc(-c2ccc(-c3cnc(C#N)cn3)cn2)cc1.[H]/N=C(\N)c1ccc(-c2ccc(-c3cnc(/C(N)=N/[H])cn3)cn2)cc1
InChIInChI=1S/C17H15N7.C17H9N5.C10H5ClN4.C7H6BNO2.C5H5BClNO2.C5H2ClN3/c18-16(19)11-3-1-10(2-4-11)13-6-5-12(7-22-13)14-8-24-15(9-23-14)17(20)21;1-19-14-5-2-12(3-6-14)16-7-4-13(9-21-16)17-11-20-15(8-18)10-22-17;11-10-2-1-7(4-15-10)9-6-13-8(3-12)5-14-9;9-5-6-1-3-7(4-2-6)8(10)11;7-5-2-1-4(3-8-5)6(9)10;6-5-3-8-4(1-7)2-9-5/h1-9H,(H3,18,19)(H3,20,21);2-7,9-11H;1-2,4-6H;1-4,10-11H;1-3,9-10H;2-3H
InChIKeyCLMYEYOHRNUJAM-UHFFFAOYSA-N
XLogP7.12
TPSA434.86 Ų
H-Bond Donors8
H-Bond Acceptors22
Rotatable Bonds9
Heavy Atoms91
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001261.13
LogP ≤ 57.12
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-Chloro-3-propan-2-ylbenzene;5-chloro-2-propan-2-ylpyridine;2-methyl-5-propan-2-ylpyrazine;5-methyl-2-propan-2-ylpyridine;5-propan-2-ylpyrazine-2-carbonitrile;6-propan-2-ylpyridine-3-carbonitrile
CID 157365572
1-[6-[4-[5-(1-Aminoethenyl)-2-pyridinyl]phenyl]-3-pyridinyl]ethenamine;(4-boronophenyl)boronic acid;6-chloropyridine-3-carbonitrile;6-[4-(5-isocyano-2-pyridinyl)phenyl]pyridine-3-carbonitrile
CID 159083496
6-Bromopyridine-3-carbonitrile;6-[6-(4-carbamimidoylphenyl)-3-pyridinyl]pyridine-3-carboximidamide;(6-chloro-3-pyridinyl)boronic acid;6-(6-chloro-3-pyridinyl)pyridine-3-carbonitrile;(4-cyanophenyl)boronic acid;6-[6-(4-isocyanophenyl)-3-pyridinyl]pyridine-3-carbonitrile;dihydrochloride
CID 159810848
2-Chloropyridine-4-carbonitrile;pyridin-3-ylboronic acid;2-pyridin-3-ylpyridine-4-carbonitrile;(2-pyridin-3-yl-4-pyridinyl)methanamine
CID 160070945
6-Bromopyridine-3-carbonitrile;(6-bromo-3-pyridinyl)boronic acid;6-[6-(4-carbamimidoylphenyl)-3-pyridinyl]pyridine-3-carboximidamide;6-(6-chloro-3-pyridinyl)pyridine-3-carbonitrile;(4-cyanophenyl)boronic acid;6-[6-(4-isocyanophenyl)-3-pyridinyl]pyridine-3-carbonitrile
CID 160272675
(Z)-2-(5-chloro-2-pyridinyl)-3-[3-[(Z)-2-(5-chloro-2-pyridinyl)-2-cyanoethenyl]-5-[(Z)-2-(5-chloro-2-pyridinyl)-2-isocyanoethenyl]phenyl]prop-2-enenitrile;(Z)-3-[3-[(Z)-2-cyano-2-pyridin-2-ylethenyl]-5-[(Z)-2-isocyano-2-pyridin-2-ylethenyl]phenyl]-2-pyridin-2-ylprop-2-enenitrile;(Z)-3-[3-[(Z)-2-cyano-2-pyridin-3-ylethenyl]-5-[(Z)-2-isocyano-2-pyridin-3-ylethenyl]phenyl]-2-pyridin-3-ylprop-2-enenitrile;(Z)-3-[3-[(Z)-2-cyano-2-pyridin-4-ylethenyl]-5-[(Z)-2-isocyano-2-pyridin-4-ylethenyl]phenyl]-2-pyridin-4-ylprop-2-enenitrile
CID 160371865
5-Bromopyrimidine-2-carbonitrile;5-[6-(4-carbamimidoylphenyl)-3-pyridinyl]pyrimidine-2-carboximidamide;(6-chloro-3-pyridinyl)boronic acid;5-(6-chloro-3-pyridinyl)pyrimidine-2-carbonitrile;(4-cyanophenyl)boronic acid;5-[6-(4-isocyanophenyl)-3-pyridinyl]pyrimidine-2-carbonitrile
CID 169425869
4-[5-(4-Carbamimidoylphenyl)pyrazin-2-yl]benzenecarboximidamide;(4-cyanophenyl)boronic acid;2,5-dibromopyrazine;4-[5-(4-isocyanophenyl)pyrazin-2-yl]benzonitrile
CID 169430465
5-bromopyridine-2-carbonitrile;5-[6-(4-carbamimidoylphenyl)-3-pyridinyl]pyridine-2-carboximidamide;(6-chloro-3-pyridinyl)boronic acid;5-(6-chloro-3-pyridinyl)pyridine-2-carbonitrile;(4-cyanophenyl)boronic acid;N'-hydroxy-5-[6-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]-3-pyridinyl]pyridine-2-carboximidamide;5-[6-(4-isocyanophenyl)-3-pyridinyl]pyridine-2-carbonitrile;N'-methoxy-5-[6-[4-[(Z)-N'-methoxycarbamimidoyl]phenyl]-3-pyridinyl]pyridine-2-carboximidamide;dihydrochloride
CID 172932393
5-[6-[4-(1-aminoethenyl)phenyl]-3-pyridinyl]-N'-hydroxypyridine-2-carboximidamide;5-[6-[4-(1-aminoethenyl)phenyl]-3-pyridinyl]-N'-methoxypyridine-2-carboximidamide;5-bromopyridine-2-carbonitrile;5-[6-(4-carbamimidoylphenyl)-3-pyridinyl]pyridine-2-carboximidamide;(6-chloro-3-pyridinyl)boronic acid;5-(6-chloro-3-pyridinyl)pyridine-2-carbonitrile;(4-cyanophenyl)boronic acid;5-[6-(4-isocyanophenyl)-3-pyridinyl]pyridine-2-carbonitrile
CID 172951825

Frequently Asked Questions

What is the IUPAC name of 5-[6-(4-carbamimidoylphenyl)-3-pyridinyl]pyrazine-2-carboximidamide;5-chloropyrazine-2-carbonitrile;(6-chloro-3-pyridinyl)boronic acid;5-(6-chloro-3-pyridinyl)pyrazine-2-carbonitrile;(4-cyanophenyl)boronic acid;5-[6-(4-isocyanophenyl)-3-pyridinyl]pyrazine-2-carbonitrile?
The IUPAC name of 5-[6-(4-carbamimidoylphenyl)-3-pyridinyl]pyrazine-2-carboximidamide;5-chloropyrazine-2-carbonitrile;(6-chloro-3-pyridinyl)boronic acid;5-(6-chloro-3-pyridinyl)pyrazine-2-carbonitrile;(4-cyanophenyl)boronic acid;5-[6-(4-isocyanophenyl)-3-pyridinyl]pyrazine-2-carbonitrile (CID 169424432) is 5-[6-(4-carbamimidoylphenyl)-3-pyridinyl]pyrazine-2-carboximidamide;5-chloropyrazine-2-carbonitrile;(6-chloro-3-pyridinyl)boronic acid;5-(6-chloro-3-pyridinyl)pyrazine-2-carbonitrile;(4-cyanophenyl)boronic acid;5-[6-(4-isocyanophenyl)-3-pyridinyl]pyrazine-2-carbonitrile.
What is the SMILES notation for 5-[6-(4-carbamimidoylphenyl)-3-pyridinyl]pyrazine-2-carboximidamide;5-chloropyrazine-2-carbonitrile;(6-chloro-3-pyridinyl)boronic acid;5-(6-chloro-3-pyridinyl)pyrazine-2-carbonitrile;(4-cyanophenyl)boronic acid;5-[6-(4-isocyanophenyl)-3-pyridinyl]pyrazine-2-carbonitrile?
The canonical SMILES for 5-[6-(4-carbamimidoylphenyl)-3-pyridinyl]pyrazine-2-carboximidamide;5-chloropyrazine-2-carbonitrile;(6-chloro-3-pyridinyl)boronic acid;5-(6-chloro-3-pyridinyl)pyrazine-2-carbonitrile;(4-cyanophenyl)boronic acid;5-[6-(4-isocyanophenyl)-3-pyridinyl]pyrazine-2-carbonitrile is N#Cc1ccc(B(O)O)cc1.N#Cc1cnc(-c2ccc(Cl)nc2)cn1.N#Cc1cnc(Cl)cn1.OB(O)c1ccc(Cl)nc1.[C-]#[N+]c1ccc(-c2ccc(-c3cnc(C#N)cn3)cn2)cc1.[H]/N=C(\N)c1ccc(-c2ccc(-c3cnc(/C(N)=N/[H])cn3)cn2)cc1.
What is the InChIKey of 5-[6-(4-carbamimidoylphenyl)-3-pyridinyl]pyrazine-2-carboximidamide;5-chloropyrazine-2-carbonitrile;(6-chloro-3-pyridinyl)boronic acid;5-(6-chloro-3-pyridinyl)pyrazine-2-carbonitrile;(4-cyanophenyl)boronic acid;5-[6-(4-isocyanophenyl)-3-pyridinyl]pyrazine-2-carbonitrile?
The InChIKey is CLMYEYOHRNUJAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N7.C17H9N5.C10H5ClN4.C7H6BNO2.C5H5BClNO2.C5H2ClN3/c18-16(19)11-3-1-10(2-4-11)13-6-5-12(7-22-13)14-8-24-15(9-23-14)17(20)21;1-19-14-5-2-12(3-6-14)16-7-4-13(9-21-16)17-11-20-15(8-18)10-22-17;11-10-2-1-7(4-15-10)9-6-13-8(3-12)5-14-9;9-5-6-1-3-7(4-2-6)8(10)11;7-5-2-1-4(3-8-5)6(9)10;6-5-3-8-4(1-7)2-9-5/h1-9H,(H3,18,19)(H3,20,21);2-7,9-11H;1-2,4-6H;1-4,10-11H;1-3,9-10H;2-3H.
What are the key properties of 5-[6-(4-carbamimidoylphenyl)-3-pyridinyl]pyrazine-2-carboximidamide;5-chloropyrazine-2-carbonitrile;(6-chloro-3-pyridinyl)boronic acid;5-(6-chloro-3-pyridinyl)pyrazine-2-carbonitrile;(4-cyanophenyl)boronic acid;5-[6-(4-isocyanophenyl)-3-pyridinyl]pyrazine-2-carbonitrile?
5-[6-(4-carbamimidoylphenyl)-3-pyridinyl]pyrazine-2-carboximidamide;5-chloropyrazine-2-carbonitrile;(6-chloro-3-pyridinyl)boronic acid;5-(6-chloro-3-pyridinyl)pyrazine-2-carbonitrile;(4-cyanophenyl)boronic acid;5-[6-(4-isocyanophenyl)-3-pyridinyl]pyrazine-2-carbonitrile has a molecular weight of 1261.13 g/mol, XLogP of 7.12, 9 rotatable bonds, 8 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(4-carbamimidoylphenyl)-3-pyridinyl]pyrazine-2-carboximidamide;5-chloropyrazine-2-carbonitrile;(6-chloro-3-pyridinyl)boronic acid;5-(6-chloro-3-pyridinyl)pyrazine-2-carbonitrile;(4-cyanophenyl)boronic acid;5-[6-(4-isocyanophenyl)-3-pyridinyl]pyrazine-2-carbonitrile is sourced from PubChem (CID 169424432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).