4-(2-aminopyrimidin-5-yl)-1-N-tert-butylbenzene-1,2-diamine;5-[1-tert-butyl-2-[2-(3,5-dimethylpyrazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;3,5-dimethyl-1H-pyrazole;2-(3,5-dimethylpyrazol-1-yl)benzaldehyde;(2-formylphenyl)boronic acid

C64H73BN16O4 — CID 158734818

IUPAC4-(2-aminopyrimidin-5-yl)-1-N-tert-butylbenzene-1,2-diamine;5-[1-tert-butyl-2-[2-(3,5-dimethylpyrazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;3,5-dimethyl-1H-pyrazole;2-(3,5-dimethylpyrazol-1-yl)benzaldehyde;(2-formylphenyl)boronic acid
SMILESCC(C)(C)Nc1ccc(-c2cnc(N)nc2)cc1N.Cc1cc(C)[nH]n1.Cc1cc(C)n(-c2ccccc2-c2nc3cc(-c4cnc(N)nc4)ccc3n2C(C)(C)C)n1.Cc1cc(C)n(-c2ccccc2C=O)n1.O=Cc1ccccc1B(O)O
InChIInChI=1S/C26H27N7.C14H19N5.C12H12N2O.C7H7BO3.C5H8N2/c1-16-12-17(2)33(31-16)22-9-7-6-8-20(22)24-30-21-13-18(19-14-28-25(27)29-15-19)10-11-23(21)32(24)26(3,4)5;1-14(2,3)19-12-5-4-9(6-11(12)15)10-7-17-13(16)18-8-10;1-9-7-10(2)14(13-9)12-6-4-3-5-11(12)8-15;9-5-6-3-1-2-4-7(6)8(10)11;1-4-3-5(2)7-6-4/h6-15H,1-5H3,(H2,27,28,29);4-8,19H,15H2,1-3H3,(H2,16,17,18);3-8H,1-2H3;1-5,10-11H;3H,1-2H3,(H,6,7)
InChIKeyILNYGIYGXOWLLX-UHFFFAOYSA-N
MW1141.21 g/mol
LogP10.33
Rot. Bonds9

About 4-(2-aminopyrimidin-5-yl)-1-N-tert-butylbenzene-1,2-diamine;5-[1-tert-butyl-2-[2-(3,5-dimethylpyrazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;3,5-dimethyl-1H-pyrazole;2-(3,5-dimethylpyrazol-1-yl)benzaldehyde;(2-formylphenyl)boronic acid

4-(2-aminopyrimidin-5-yl)-1-N-tert-butylbenzene-1,2-diamine;5-[1-tert-butyl-2-[2-(3,5-dimethylpyrazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;3,5-dimethyl-1H-pyrazole;2-(3,5-dimethylpyrazol-1-yl)benzaldehyde;(2-formylphenyl)boronic acid (PubChem CID 158734818) has the molecular formula C64H73BN16O4 and a molecular weight of 1141.21 g/mol. Its IUPAC name is 4-(2-aminopyrimidin-5-yl)-1-N-tert-butylbenzene-1,2-diamine;5-[1-tert-butyl-2-[2-(3,5-dimethylpyrazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;3,5-dimethyl-1H-pyrazole;2-(3,5-dimethylpyrazol-1-yl)benzaldehyde;(2-formylphenyl)boronic acid.

Molecular Properties

Compound Name4-(2-aminopyrimidin-5-yl)-1-N-tert-butylbenzene-1,2-diamine;5-[1-tert-butyl-2-[2-(3,5-dimethylpyrazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;3,5-dimethyl-1H-pyrazole;2-(3,5-dimethylpyrazol-1-yl)benzaldehyde;(2-formylphenyl)boronic acid
PubChem CID158734818
Molecular FormulaC64H73BN16O4
Molecular Weight1141.21 g/mol
Exact Mass1140.61
IUPAC Name4-(2-aminopyrimidin-5-yl)-1-N-tert-butylbenzene-1,2-diamine;5-[1-tert-butyl-2-[2-(3,5-dimethylpyrazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;3,5-dimethyl-1H-pyrazole;2-(3,5-dimethylpyrazol-1-yl)benzaldehyde;(2-formylphenyl)boronic acid
SMILESCC(C)(C)Nc1ccc(-c2cnc(N)nc2)cc1N.Cc1cc(C)[nH]n1.Cc1cc(C)n(-c2ccccc2-c2nc3cc(-c4cnc(N)nc4)ccc3n2C(C)(C)C)n1.Cc1cc(C)n(-c2ccccc2C=O)n1.O=Cc1ccccc1B(O)O
InChIInChI=1S/C26H27N7.C14H19N5.C12H12N2O.C7H7BO3.C5H8N2/c1-16-12-17(2)33(31-16)22-9-7-6-8-20(22)24-30-21-13-18(19-14-28-25(27)29-15-19)10-11-23(21)32(24)26(3,4)5;1-14(2,3)19-12-5-4-9(6-11(12)15)10-7-17-13(16)18-8-10;1-9-7-10(2)14(13-9)12-6-4-3-5-11(12)8-15;9-5-6-3-1-2-4-7(6)8(10)11;1-4-3-5(2)7-6-4/h6-15H,1-5H3,(H2,27,28,29);4-8,19H,15H2,1-3H3,(H2,16,17,18);3-8H,1-2H3;1-5,10-11H;3H,1-2H3,(H,6,7)
InChIKeyILNYGIYGXOWLLX-UHFFFAOYSA-N
XLogP10.33
TPSA298.39 Ų
H-Bond Donors7
H-Bond Acceptors19
Rotatable Bonds9
Heavy Atoms85
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001141.21
LogP ≤ 510.33
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 4-(2-aminopyrimidin-5-yl)-1-N-tert-butylbenzene-1,2-diamine;5-[1-tert-butyl-2-[2-(3,5-dimethylpyrazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;3,5-dimethyl-1H-pyrazole;2-(3,5-dimethylpyrazol-1-yl)benzaldehyde;(2-formylphenyl)boronic acid with MolForge

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Related Compounds

1-cyclohexyl-2-(5-fluoro-2-pyridinyl)-3-methyl-N-[1-[1-methyl-6-(1H-pyrazol-5-yl)benzimidazol-2-yl]cyclobutyl]indole-5-carboxamide
CID 57835346
N-[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]benzamide
CID 136942442
N-[5-[3-[4-[3-[2-(dimethylamino)ethylamino]-5-fluorophenyl]-1H-benzimidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-3-pyridinyl]benzamide
CID 137109322
N-[5-[3-[4-(4-fluorophenyl)-1H-benzimidazol-2-yl]-7-[2-fluoro-5-[2-[5-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-benzimidazol-4-yl]phenyl]-1H-indazol-5-yl]-3-pyridinyl]benzamide
CID 144667648
benzaldehyde;benzylidene(imino)azanium;3-[[1-ethynyl-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol;3-[[1-(3-phenyl-1H-pyrazol-5-yl)-7-(trifluoromethyl)imidazo[1,2-a]quinoxalin-4-yl]amino]propan-1-ol
CID 160580043
4-(2-aminopyrimidin-5-yl)-1-N-tert-butylbenzene-1,2-diamine;5-[1-tert-butyl-2-[2-pyrazol-1-yl-5-(trifluoromethyl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;2-fluoro-5-(trifluoromethyl)benzaldehyde;methane;2-pyrazol-1-yl-5-(trifluoromethyl)benzaldehyde;2H-pyrrole
CID 161934030
2-[4-(3-acetamido-2-formylphenyl)pyrazol-1-yl]-N-[1-(2-hydroxy-2-methylpropyl)-6-[(4-methylpiperazin-1-yl)methyl]benzimidazol-2-yl]pyridine-4-carboxamide
CID 170171047
4-[4-(6-fluoro-1H-benzimidazol-2-yl)carbazol-9-yl]-2-[(1-methylpyrazol-4-yl)methylamino]benzaldehyde
CID 143871473
13-[4-(Dimethylamino)butylamino]-1,6,7,17-tetrazapentacyclo[10.6.1.02,10.05,9.016,19]nonadeca-2(10),3,5(9),7,12,14,16(19),17-octaen-11-one;13-[2-(dimethylamino)ethylamino]-1,6,7,17-tetrazapentacyclo[10.6.1.02,10.05,9.016,19]nonadeca-2(10),3,5(9),7,12,14,16(19),17-octaen-11-one;13-(4-piperidin-1-ylbutylamino)-1,6,7,17-tetrazapentacyclo[10.6.1.02,10.05,9.016,19]nonadeca-2(10),3,5(9),7,12,14,16(19),17-octaen-11-one
CID 90877658
13-[3-(Diethylamino)propylamino]-1,6,7,17-tetrazapentacyclo[10.6.1.02,10.05,9.016,19]nonadeca-2(10),3,5(9),7,12,14,16(19),17-octaen-11-one;13-(4-piperidin-1-ylbutan-2-ylamino)-1,6,7,17-tetrazapentacyclo[10.6.1.02,10.05,9.016,19]nonadeca-2(10),3,5(9),7,12,14,16(19),17-octaen-11-one
CID 90895062
N-[5-[6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-1H-pyrazol-4-yl]pyrazolo[1,5-a]pyridine-3-carboxamide
CID 136073260
4-methyl-N-[5-[3-[4-(pyrrolidine-1-carbonyl)-1H-benzimidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-3-pyridinyl]piperazine-1-carboxamide
CID 136193151

Frequently Asked Questions

What is the IUPAC name of 4-(2-aminopyrimidin-5-yl)-1-N-tert-butylbenzene-1,2-diamine;5-[1-tert-butyl-2-[2-(3,5-dimethylpyrazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;3,5-dimethyl-1H-pyrazole;2-(3,5-dimethylpyrazol-1-yl)benzaldehyde;(2-formylphenyl)boronic acid?
The IUPAC name of 4-(2-aminopyrimidin-5-yl)-1-N-tert-butylbenzene-1,2-diamine;5-[1-tert-butyl-2-[2-(3,5-dimethylpyrazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;3,5-dimethyl-1H-pyrazole;2-(3,5-dimethylpyrazol-1-yl)benzaldehyde;(2-formylphenyl)boronic acid (CID 158734818) is 4-(2-aminopyrimidin-5-yl)-1-N-tert-butylbenzene-1,2-diamine;5-[1-tert-butyl-2-[2-(3,5-dimethylpyrazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;3,5-dimethyl-1H-pyrazole;2-(3,5-dimethylpyrazol-1-yl)benzaldehyde;(2-formylphenyl)boronic acid.
What is the SMILES notation for 4-(2-aminopyrimidin-5-yl)-1-N-tert-butylbenzene-1,2-diamine;5-[1-tert-butyl-2-[2-(3,5-dimethylpyrazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;3,5-dimethyl-1H-pyrazole;2-(3,5-dimethylpyrazol-1-yl)benzaldehyde;(2-formylphenyl)boronic acid?
The canonical SMILES for 4-(2-aminopyrimidin-5-yl)-1-N-tert-butylbenzene-1,2-diamine;5-[1-tert-butyl-2-[2-(3,5-dimethylpyrazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;3,5-dimethyl-1H-pyrazole;2-(3,5-dimethylpyrazol-1-yl)benzaldehyde;(2-formylphenyl)boronic acid is CC(C)(C)Nc1ccc(-c2cnc(N)nc2)cc1N.Cc1cc(C)[nH]n1.Cc1cc(C)n(-c2ccccc2-c2nc3cc(-c4cnc(N)nc4)ccc3n2C(C)(C)C)n1.Cc1cc(C)n(-c2ccccc2C=O)n1.O=Cc1ccccc1B(O)O.
What is the InChIKey of 4-(2-aminopyrimidin-5-yl)-1-N-tert-butylbenzene-1,2-diamine;5-[1-tert-butyl-2-[2-(3,5-dimethylpyrazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;3,5-dimethyl-1H-pyrazole;2-(3,5-dimethylpyrazol-1-yl)benzaldehyde;(2-formylphenyl)boronic acid?
The InChIKey is ILNYGIYGXOWLLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N7.C14H19N5.C12H12N2O.C7H7BO3.C5H8N2/c1-16-12-17(2)33(31-16)22-9-7-6-8-20(22)24-30-21-13-18(19-14-28-25(27)29-15-19)10-11-23(21)32(24)26(3,4)5;1-14(2,3)19-12-5-4-9(6-11(12)15)10-7-17-13(16)18-8-10;1-9-7-10(2)14(13-9)12-6-4-3-5-11(12)8-15;9-5-6-3-1-2-4-7(6)8(10)11;1-4-3-5(2)7-6-4/h6-15H,1-5H3,(H2,27,28,29);4-8,19H,15H2,1-3H3,(H2,16,17,18);3-8H,1-2H3;1-5,10-11H;3H,1-2H3,(H,6,7).
What are the key properties of 4-(2-aminopyrimidin-5-yl)-1-N-tert-butylbenzene-1,2-diamine;5-[1-tert-butyl-2-[2-(3,5-dimethylpyrazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;3,5-dimethyl-1H-pyrazole;2-(3,5-dimethylpyrazol-1-yl)benzaldehyde;(2-formylphenyl)boronic acid?
4-(2-aminopyrimidin-5-yl)-1-N-tert-butylbenzene-1,2-diamine;5-[1-tert-butyl-2-[2-(3,5-dimethylpyrazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;3,5-dimethyl-1H-pyrazole;2-(3,5-dimethylpyrazol-1-yl)benzaldehyde;(2-formylphenyl)boronic acid has a molecular weight of 1141.21 g/mol, XLogP of 10.33, 9 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminopyrimidin-5-yl)-1-N-tert-butylbenzene-1,2-diamine;5-[1-tert-butyl-2-[2-(3,5-dimethylpyrazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;3,5-dimethyl-1H-pyrazole;2-(3,5-dimethylpyrazol-1-yl)benzaldehyde;(2-formylphenyl)boronic acid is sourced from PubChem (CID 158734818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).