2-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]benzohydrazide;5-[2-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]phenyl]-1,3,4-oxadiazol-2-amine;carbononitridic bromide;hydrazine;methyl 2-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]benzoate

C69H72BrN23O4 — CID 157480830

IUPAC2-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]benzohydrazide;5-[2-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]phenyl]-1,3,4-oxadiazol-2-amine;carbononitridic bromide;hydrazine;methyl 2-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]benzoate
SMILESCC(C)(C)n1c(-c2ccccc2-c2nnc(N)o2)nc2cc(-c3cnc(N)nc3)ccc21.CC(C)(C)n1c(-c2ccccc2C(=O)NN)nc2cc(-c3cnc(N)nc3)ccc21.COC(=O)c1ccccc1-c1nc2cc(-c3cnc(N)nc3)ccc2n1C(C)(C)C.N#CBr.NN
InChIInChI=1S/C23H22N8O.C23H23N5O2.C22H23N7O.CBrN.H4N2/c1-23(2,3)31-18-9-8-13(14-11-26-21(24)27-12-14)10-17(18)28-19(31)15-6-4-5-7-16(15)20-29-30-22(25)32-20;1-23(2,3)28-19-10-9-14(15-12-25-22(24)26-13-15)11-18(19)27-20(28)16-7-5-6-8-17(16)21(29)30-4;1-22(2,3)29-18-9-8-13(14-11-25-21(23)26-12-14)10-17(18)27-19(29)15-6-4-5-7-16(15)20(30)28-24;2-1-3;1-2/h4-12H,1-3H3,(H2,25,30)(H2,24,26,27);5-13H,1-4H3,(H2,24,25,26);4-12H,24H2,1-3H3,(H,28,30)(H2,23,25,26);;1-2H2
InChIKeyBWDGAHNHBOXYDM-UHFFFAOYSA-N
MW1367.40 g/mol
LogP11.20
Rot. Bonds9

About 2-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]benzohydrazide;5-[2-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]phenyl]-1,3,4-oxadiazol-2-amine;carbononitridic bromide;hydrazine;methyl 2-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]benzoate

2-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]benzohydrazide;5-[2-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]phenyl]-1,3,4-oxadiazol-2-amine;carbononitridic bromide;hydrazine;methyl 2-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]benzoate (PubChem CID 157480830) has the molecular formula C69H72BrN23O4 and a molecular weight of 1367.40 g/mol. Its IUPAC name is 2-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]benzohydrazide;5-[2-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]phenyl]-1,3,4-oxadiazol-2-amine;carbononitridic bromide;hydrazine;methyl 2-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]benzoate.

Molecular Properties

Compound Name2-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]benzohydrazide;5-[2-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]phenyl]-1,3,4-oxadiazol-2-amine;carbononitridic bromide;hydrazine;methyl 2-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]benzoate
PubChem CID157480830
Molecular FormulaC69H72BrN23O4
Molecular Weight1367.40 g/mol
Exact Mass1365.53
IUPAC Name2-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]benzohydrazide;5-[2-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]phenyl]-1,3,4-oxadiazol-2-amine;carbononitridic bromide;hydrazine;methyl 2-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]benzoate
SMILESCC(C)(C)n1c(-c2ccccc2-c2nnc(N)o2)nc2cc(-c3cnc(N)nc3)ccc21.CC(C)(C)n1c(-c2ccccc2C(=O)NN)nc2cc(-c3cnc(N)nc3)ccc21.COC(=O)c1ccccc1-c1nc2cc(-c3cnc(N)nc3)ccc2n1C(C)(C)C.N#CBr.NN
InChIInChI=1S/C23H22N8O.C23H23N5O2.C22H23N7O.CBrN.H4N2/c1-23(2,3)31-18-9-8-13(14-11-26-21(24)27-12-14)10-17(18)28-19(31)15-6-4-5-7-16(15)20-29-30-22(25)32-20;1-23(2,3)28-19-10-9-14(15-12-25-22(24)26-13-15)11-18(19)27-20(28)16-7-5-6-8-17(16)21(29)30-4;1-22(2,3)29-18-9-8-13(14-11-25-21(23)26-12-14)10-17(18)27-19(29)15-6-4-5-7-16(15)20(30)28-24;2-1-3;1-2/h4-12H,1-3H3,(H2,25,30)(H2,24,26,27);5-13H,1-4H3,(H2,24,25,26);4-12H,24H2,1-3H3,(H,28,30)(H2,23,25,26);;1-2H2
InChIKeyBWDGAHNHBOXYDM-UHFFFAOYSA-N
XLogP11.20
TPSA431.05 Ų
H-Bond Donors8
H-Bond Acceptors26
Rotatable Bonds9
Heavy Atoms97
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001367.40
LogP ≤ 511.20
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]benzohydrazide;5-[2-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]phenyl]-1,3,4-oxadiazol-2-amine;carbononitridic bromide;hydrazine;methyl 2-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]benzoate with MolForge

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Related Compounds

5-[1-Tert-butyl-2-[2-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine
CID 58542039
5-{2-[2-(5-Amino-1,3,4-oxadiazol-2-yl)-phenyl]-1-tert-butyl-1H-benzimidazol-5-yl}-pyrimidin-2-ylamine
CID 58542063
N-methyl-N,9-diphenylcarbazol-3-amine;2-methylimidazo[1,2-a]pyrimidine;1-methyl-2-phenylbenzimidazole;2-methyl-5-phenyl-1,3,4-oxadiazole
CID 158501270
1-Phenyl-2-[4-[5-(1,2,2-triphenylethenyl)-2-[4-(1,2,2-triphenylethenyl)phenyl]phenyl]phenyl]benzimidazole;2-phenyl-1-[4-[5-(1,2,2-triphenylethenyl)-2-[4-(1,2,2-triphenylethenyl)phenyl]phenyl]phenyl]benzimidazole;2-phenyl-5-[4-[5-(1,2,2-triphenylethenyl)-2-[4-(1,2,2-triphenylethenyl)phenyl]phenyl]phenyl]-1,3,4-oxadiazole;2-[4-[5-(1,2,2-triphenylethenyl)-2-[4-(1,2,2-triphenylethenyl)phenyl]phenyl]phenyl]imidazo[1,2-a]pyrimidine
CID 158503587
acetyl acetate;N'-acetyl-2-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]benzohydrazide;4-(2-aminopyrimidin-5-yl)-1-N-tert-butylbenzene-1,2-diamine;2-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]benzohydrazide;5-[1-tert-butyl-2-[2-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;hydrazine;methane;methyl 2-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]benzoate;methyl 2-formylbenzoate;phosphoryl trichloride
CID 158975420
N-[1-[6-(5-amino-1,3,4-oxadiazol-2-yl)-1-methylbenzimidazol-2-yl]cyclobutyl]-3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carboxamide;3-cyclopentyl-N-[1-[6-(hydrazinecarbonyl)-1-methylbenzimidazol-2-yl]cyclobutyl]-1-methyl-2-pyridin-2-ylindole-6-carboxamide;di(imidazol-1-yl)methanimine;molecular hydrogen
CID 159935955
6-Methyl-2,3-diphenylquinoxaline;2-methyl-4,6-diphenyl-1,3,5-triazine;1-methyl-2-phenylbenzimidazole;2-methyl-1-phenylbenzimidazole;3-(4-methylphenyl)-4,5-diphenyl-1,2,4-triazole;1-methyl-2-phenylimidazole;2-methyl-3-phenylphenanthro[9,10-d]imidazole;2-(4-methylphenyl)-1-phenylbenzimidazole;2-(4-methylphenyl)-5-phenyl-1,3,4-oxadiazole;2-methyl-3-phenylquinoxaline
CID 160363013
N-[1-[6-(5-amino-1,3,4-oxadiazol-2-yl)-1-methylbenzimidazol-2-yl]cyclobutyl]-3-cyclopentyl-1-methyl-2-pyridin-2-ylindole-6-carboxamide;3-cyclopentyl-N-[1-[6-(hydrazinecarbonyl)-1-methylbenzimidazol-2-yl]cyclobutyl]-1-methyl-2-pyridin-2-ylindole-6-carboxamide;di(imidazol-1-yl)methanimine
CID 160484888
2-[3-(2,6-Dimethylanilino)-6-fluoroimidazo[1,2-a]pyridin-2-yl]benzohydrazide;2-[3-(2,6-dimethylanilino)-6-fluoroimidazo[1,2-a]pyridin-2-yl]benzoic acid;5-[2-[3-(2,6-dimethylanilino)-6-fluoroimidazo[1,2-a]pyridin-2-yl]phenyl]-1,3,4-oxadiazol-2-amine;5-fluoropyridin-2-amine;2-formylbenzoic acid;2-isocyano-1,3-dimethylbenzene
CID 161185526
5-[2-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]phenyl]-3H-1,3,4-oxadiazol-2-one;2-(5-bromo-1-tert-butylbenzimidazol-2-yl)benzohydrazide;2-(5-bromo-1-tert-butylbenzimidazol-2-yl)benzoic acid;5-[2-(5-bromo-1-tert-butylbenzimidazol-2-yl)phenyl]-3H-1,3,4-oxadiazol-2-one
CID 161201396
6-(4-Imidazo[1,2-a]pyrimidin-2-ylphenyl)-3-phenyl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22,24-dodecaene;2-phenyl-5-(3-phenyl-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22,24-dodecaen-6-yl)-1,3,4-oxadiazole;3-phenyl-6-[4-(1-phenylbenzimidazol-2-yl)phenyl]-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22,24-dodecaene;3-phenyl-6-(6-pyridin-4-yl-2-pyridinyl)-3-azahexacyclo[15.8.0.02,10.04,9.011,16.020,25]pentacosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22,24-dodecaene
CID 161452638

Frequently Asked Questions

What is the IUPAC name of 2-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]benzohydrazide;5-[2-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]phenyl]-1,3,4-oxadiazol-2-amine;carbononitridic bromide;hydrazine;methyl 2-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]benzoate?
The IUPAC name of 2-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]benzohydrazide;5-[2-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]phenyl]-1,3,4-oxadiazol-2-amine;carbononitridic bromide;hydrazine;methyl 2-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]benzoate (CID 157480830) is 2-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]benzohydrazide;5-[2-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]phenyl]-1,3,4-oxadiazol-2-amine;carbononitridic bromide;hydrazine;methyl 2-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]benzoate.
What is the SMILES notation for 2-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]benzohydrazide;5-[2-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]phenyl]-1,3,4-oxadiazol-2-amine;carbononitridic bromide;hydrazine;methyl 2-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]benzoate?
The canonical SMILES for 2-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]benzohydrazide;5-[2-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]phenyl]-1,3,4-oxadiazol-2-amine;carbononitridic bromide;hydrazine;methyl 2-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]benzoate is CC(C)(C)n1c(-c2ccccc2-c2nnc(N)o2)nc2cc(-c3cnc(N)nc3)ccc21.CC(C)(C)n1c(-c2ccccc2C(=O)NN)nc2cc(-c3cnc(N)nc3)ccc21.COC(=O)c1ccccc1-c1nc2cc(-c3cnc(N)nc3)ccc2n1C(C)(C)C.N#CBr.NN.
What is the InChIKey of 2-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]benzohydrazide;5-[2-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]phenyl]-1,3,4-oxadiazol-2-amine;carbononitridic bromide;hydrazine;methyl 2-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]benzoate?
The InChIKey is BWDGAHNHBOXYDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N8O.C23H23N5O2.C22H23N7O.CBrN.H4N2/c1-23(2,3)31-18-9-8-13(14-11-26-21(24)27-12-14)10-17(18)28-19(31)15-6-4-5-7-16(15)20-29-30-22(25)32-20;1-23(2,3)28-19-10-9-14(15-12-25-22(24)26-13-15)11-18(19)27-20(28)16-7-5-6-8-17(16)21(29)30-4;1-22(2,3)29-18-9-8-13(14-11-25-21(23)26-12-14)10-17(18)27-19(29)15-6-4-5-7-16(15)20(30)28-24;2-1-3;1-2/h4-12H,1-3H3,(H2,25,30)(H2,24,26,27);5-13H,1-4H3,(H2,24,25,26);4-12H,24H2,1-3H3,(H,28,30)(H2,23,25,26);;1-2H2.
What are the key properties of 2-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]benzohydrazide;5-[2-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]phenyl]-1,3,4-oxadiazol-2-amine;carbononitridic bromide;hydrazine;methyl 2-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]benzoate?
2-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]benzohydrazide;5-[2-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]phenyl]-1,3,4-oxadiazol-2-amine;carbononitridic bromide;hydrazine;methyl 2-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]benzoate has a molecular weight of 1367.40 g/mol, XLogP of 11.20, 9 rotatable bonds, 8 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]benzohydrazide;5-[2-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]phenyl]-1,3,4-oxadiazol-2-amine;carbononitridic bromide;hydrazine;methyl 2-[5-(2-aminopyrimidin-5-yl)-1-tert-butylbenzimidazol-2-yl]benzoate is sourced from PubChem (CID 157480830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).