potassium;3-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-4-(1,2,4-triazol-1-yl)benzoic acid;3-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-4-(1,2,4-triazol-1-yl)benzonitrile;hydroxide

C48H44KN17O3 — CID 158472655

IUPACpotassium;3-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-4-(1,2,4-triazol-1-yl)benzoic acid;3-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-4-(1,2,4-triazol-1-yl)benzonitrile;hydroxide
SMILESCC(C)(C)n1c(-c2cc(C#N)ccc2-n2cncn2)nc2cc(-c3cnc(N)nc3)ccc21.CC(C)(C)n1c(-c2cc(C(=O)O)ccc2-n2cncn2)nc2cc(-c3cnc(N)nc3)ccc21.[K+].[OH-]
InChIInChI=1S/C24H21N9.C24H22N8O2.K.H2O/c1-24(2,3)33-21-7-5-16(17-11-28-23(26)29-12-17)9-19(21)31-22(33)18-8-15(10-25)4-6-20(18)32-14-27-13-30-32;1-24(2,3)32-20-7-4-14(16-10-27-23(25)28-11-16)9-18(20)30-21(32)17-8-15(22(33)34)5-6-19(17)31-13-26-12-29-31;;/h4-9,11-14H,1-3H3,(H2,26,28,29);4-13H,1-3H3,(H,33,34)(H2,25,27,28);;1H2/q;;+1;/p-1
InChIKeyHGNQYRUOVUPECF-UHFFFAOYSA-M
MW946.09 g/mol
LogP4.55
Rot. Bonds7

About potassium;3-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-4-(1,2,4-triazol-1-yl)benzoic acid;3-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-4-(1,2,4-triazol-1-yl)benzonitrile;hydroxide

potassium;3-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-4-(1,2,4-triazol-1-yl)benzoic acid;3-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-4-(1,2,4-triazol-1-yl)benzonitrile;hydroxide (PubChem CID 158472655) has the molecular formula C48H44KN17O3 and a molecular weight of 946.09 g/mol. Its IUPAC name is potassium;3-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-4-(1,2,4-triazol-1-yl)benzoic acid;3-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-4-(1,2,4-triazol-1-yl)benzonitrile;hydroxide.

Molecular Properties

Compound Namepotassium;3-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-4-(1,2,4-triazol-1-yl)benzoic acid;3-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-4-(1,2,4-triazol-1-yl)benzonitrile;hydroxide
PubChem CID158472655
Molecular FormulaC48H44KN17O3
Molecular Weight946.09 g/mol
Exact Mass945.35
IUPAC Namepotassium;3-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-4-(1,2,4-triazol-1-yl)benzoic acid;3-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-4-(1,2,4-triazol-1-yl)benzonitrile;hydroxide
SMILESCC(C)(C)n1c(-c2cc(C#N)ccc2-n2cncn2)nc2cc(-c3cnc(N)nc3)ccc21.CC(C)(C)n1c(-c2cc(C(=O)O)ccc2-n2cncn2)nc2cc(-c3cnc(N)nc3)ccc21.[K+].[OH-]
InChIInChI=1S/C24H21N9.C24H22N8O2.K.H2O/c1-24(2,3)33-21-7-5-16(17-11-28-23(26)29-12-17)9-19(21)31-22(33)18-8-15(10-25)4-6-20(18)32-14-27-13-30-32;1-24(2,3)32-20-7-4-14(16-10-27-23(25)28-11-16)9-18(20)30-21(32)17-8-15(22(33)34)5-6-19(17)31-13-26-12-29-31;;/h4-9,11-14H,1-3H3,(H2,26,28,29);4-13H,1-3H3,(H,33,34)(H2,25,27,28);;1H2/q;;+1;/p-1
InChIKeyHGNQYRUOVUPECF-UHFFFAOYSA-M
XLogP4.55
TPSA291.75 Ų
H-Bond Donors3
H-Bond Acceptors19
Rotatable Bonds7
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500946.09
LogP ≤ 54.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1019

Analyze potassium;3-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-4-(1,2,4-triazol-1-yl)benzoic acid;3-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-4-(1,2,4-triazol-1-yl)benzonitrile;hydroxide with MolForge

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Related Compounds

4-((2-(4-(1-(4-(5-Cyanopyridin-2-yl)benzyl)-1H-1,2,3-triazol-4-yl)phenyl)-7-phenylimidazo[1,2-a]pyridin-3-yl)amino)benzoic acid
CID 174155431
1-Cyclohexyl-2-[2-(1-phenylpyrazol-4-yl)-6-quinolyl]benzimidazole-5-carboxylic acid
CID 5276069
1-Cyclohexyl-2-[4-(3-imidazol-1-ylpropylamino)-2-phenyl-6-quinolyl]benzimidazole-5-carboxylic acid
CID 5276071
1-Cyclohexyl-2-[2-(2-pyrazol-1-ylethyl)-6-quinolyl]benzimidazole-5-carboxylic acid
CID 5276095
2-Fluoro-4-[6-(1-tritylpyrazol-4-yl)benzimidazol-1-yl]benzoic acid
CID 22031463
4-[6-[1-[Cyclohexa-2,4-dien-1-yl(diphenyl)methyl]pyrazol-4-yl]benzimidazol-1-yl]-2-fluorobenzoic acid
CID 68812506
2-Methyl-4-[6-(2-methylpyrazol-3-yl)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]benzoic acid;1-[2-methyl-4-[6-(2-methylpyrazol-3-yl)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]phenyl]butan-1-one
CID 157947236
3-(3-Fluorophenyl)-1-methylindazole-5-carboxylic acid;3-(4-fluorophenyl)-1-methylindazole-5-carboxylic acid;4-phenylquinazoline-6-carboxylic acid;4-[4-(trifluoromethyl)phenyl]quinoxalin-4-ium-6-carboxylic acid
CID 157978957
2-Methyl-4-[6-(2-methylpyrazol-3-yl)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]benzoic acid;1-[2-methyl-4-[6-(2-methylpyrazol-3-yl)-4-(3,3,3-trifluoropropylamino)benzimidazol-1-yl]phenyl]propan-1-one
CID 160032945
2-[[4-[4-(6-cyano-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]-4-(2-iminoethyl)piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid
CID 162737608
2-[[4-[6-(6-cyano-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)-2-pyridinyl]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]-7-methylbenzimidazole-5-carboxylic acid
CID 169002349
2-[[(3S)-3-[4-(6-cyano-8-fluoro-3,4-dihydro-1H-isoquinolin-2-yl)pyrimidin-2-yl]piperidin-1-yl]methyl]-3-[(3-ethylimidazol-4-yl)methyl]benzimidazole-5-carboxylic acid
CID 173997784

Frequently Asked Questions

What is the IUPAC name of potassium;3-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-4-(1,2,4-triazol-1-yl)benzoic acid;3-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-4-(1,2,4-triazol-1-yl)benzonitrile;hydroxide?
The IUPAC name of potassium;3-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-4-(1,2,4-triazol-1-yl)benzoic acid;3-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-4-(1,2,4-triazol-1-yl)benzonitrile;hydroxide (CID 158472655) is potassium;3-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-4-(1,2,4-triazol-1-yl)benzoic acid;3-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-4-(1,2,4-triazol-1-yl)benzonitrile;hydroxide.
What is the SMILES notation for potassium;3-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-4-(1,2,4-triazol-1-yl)benzoic acid;3-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-4-(1,2,4-triazol-1-yl)benzonitrile;hydroxide?
The canonical SMILES for potassium;3-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-4-(1,2,4-triazol-1-yl)benzoic acid;3-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-4-(1,2,4-triazol-1-yl)benzonitrile;hydroxide is CC(C)(C)n1c(-c2cc(C#N)ccc2-n2cncn2)nc2cc(-c3cnc(N)nc3)ccc21.CC(C)(C)n1c(-c2cc(C(=O)O)ccc2-n2cncn2)nc2cc(-c3cnc(N)nc3)ccc21.[K+].[OH-].
What is the InChIKey of potassium;3-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-4-(1,2,4-triazol-1-yl)benzoic acid;3-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-4-(1,2,4-triazol-1-yl)benzonitrile;hydroxide?
The InChIKey is HGNQYRUOVUPECF-UHFFFAOYSA-M. The full InChI is InChI=1S/C24H21N9.C24H22N8O2.K.H2O/c1-24(2,3)33-21-7-5-16(17-11-28-23(26)29-12-17)9-19(21)31-22(33)18-8-15(10-25)4-6-20(18)32-14-27-13-30-32;1-24(2,3)32-20-7-4-14(16-10-27-23(25)28-11-16)9-18(20)30-21(32)17-8-15(22(33)34)5-6-19(17)31-13-26-12-29-31;;/h4-9,11-14H,1-3H3,(H2,26,28,29);4-13H,1-3H3,(H,33,34)(H2,25,27,28);;1H2/q;;+1;/p-1.
What are the key properties of potassium;3-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-4-(1,2,4-triazol-1-yl)benzoic acid;3-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-4-(1,2,4-triazol-1-yl)benzonitrile;hydroxide?
potassium;3-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-4-(1,2,4-triazol-1-yl)benzoic acid;3-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-4-(1,2,4-triazol-1-yl)benzonitrile;hydroxide has a molecular weight of 946.09 g/mol, XLogP of 4.55, 7 rotatable bonds, 3 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for potassium;3-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-4-(1,2,4-triazol-1-yl)benzoic acid;3-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]-4-(1,2,4-triazol-1-yl)benzonitrile;hydroxide is sourced from PubChem (CID 158472655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).