4-(2-aminopyrimidin-5-yl)-1-N-tert-butylbenzene-1,2-diamine;5-bromo-2-fluorobenzaldehyde;5-[1-tert-butyl-2-[5-(1,5-dimethylpyrazol-4-yl)-2-(1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;5-(1,5-dimethylpyrazol-4-yl)-2-fluorobenzaldehyde;5-(1,5-dimethylpyrazol-4-yl)-2-(1,2,4-triazol-1-yl)benzaldehyde;1,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;4H-imidazole

C89H98BBrF2N26O5 — CID 157491728

About 4-(2-aminopyrimidin-5-yl)-1-N-tert-butylbenzene-1,2-diamine;5-bromo-2-fluorobenzaldehyde;5-[1-tert-butyl-2-[5-(1,5-dimethylpyrazol-4-yl)-2-(1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;5-(1,5-dimethylpyrazol-4-yl)-2-fluorobenzaldehyde;5-(1,5-dimethylpyrazol-4-yl)-2-(1,2,4-triazol-1-yl)benzaldehyde;1,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;4H-imidazole

4-(2-aminopyrimidin-5-yl)-1-N-tert-butylbenzene-1,2-diamine;5-bromo-2-fluorobenzaldehyde;5-[1-tert-butyl-2-[5-(1,5-dimethylpyrazol-4-yl)-2-(1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;5-(1,5-dimethylpyrazol-4-yl)-2-fluorobenzaldehyde;5-(1,5-dimethylpyrazol-4-yl)-2-(1,2,4-triazol-1-yl)benzaldehyde;1,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;4H-imidazole (PubChem CID 157491728) has the molecular formula C89H98BBrF2N26O5 and a molecular weight of 1740.65 g/mol. Its IUPAC name is 4-(2-aminopyrimidin-5-yl)-1-N-tert-butylbenzene-1,2-diamine;5-bromo-2-fluorobenzaldehyde;5-[1-tert-butyl-2-[5-(1,5-dimethylpyrazol-4-yl)-2-(1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;5-(1,5-dimethylpyrazol-4-yl)-2-fluorobenzaldehyde;5-(1,5-dimethylpyrazol-4-yl)-2-(1,2,4-triazol-1-yl)benzaldehyde;1,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;4H-imidazole.

Molecular Properties

• Compound Name: 4-(2-aminopyrimidin-5-yl)-1-N-tert-butylbenzene-1,2-diamine;5-bromo-2-fluorobenzaldehyde;5-[1-tert-butyl-2-[5-(1,5-dimethylpyrazol-4-yl)-2-(1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;5-(1,5-dimethylpyrazol-4-yl)-2-fluorobenzaldehyde;5-(1,5-dimethylpyrazol-4-yl)-2-(1,2,4-triazol-1-yl)benzaldehyde;1,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;4H-imidazole
• PubChem CID: 157491728
• Molecular Formula: C89H98BBrF2N26O5
• Molecular Weight: 1740.65 g/mol
• Exact Mass: 1738.75
• IUPAC Name: 4-(2-aminopyrimidin-5-yl)-1-N-tert-butylbenzene-1,2-diamine;5-bromo-2-fluorobenzaldehyde;5-[1-tert-butyl-2-[5-(1,5-dimethylpyrazol-4-yl)-2-(1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;5-(1,5-dimethylpyrazol-4-yl)-2-fluorobenzaldehyde;5-(1,5-dimethylpyrazol-4-yl)-2-(1,2,4-triazol-1-yl)benzaldehyde;1,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;4H-imidazole
• SMILES: C1=NC=NC1.CC(C)(C)Nc1ccc(-c2cnc(N)nc2)cc1N.Cc1c(-c2ccc(-n3cncn3)c(-c3nc4cc(-c5cnc(N)nc5)ccc4n3C(C)(C)C)c2)cnn1C.Cc1c(-c2ccc(-n3cncn3)c(C=O)c2)cnn1C.Cc1c(-c2ccc(F)c(C=O)c2)cnn1C.Cc1c(B2OC(C)(C)C(C)(C)O2)cnn1C.O=Cc1cc(Br)ccc1F
• InChI: InChI=1S/C28H28N10.C14H13N5O.C14H19N5.C12H11FN2O.C11H19BN2O2.C7H4BrFO.C3H4N2/c1-17-22(14-33-36(17)5)19-7-8-24(37-16-30-15-34-37)21(10-19)26-35-23-11-18(20-12-31-27(29)32-13-20)6-9-25(23)38(26)28(2,3)4;1-10-13(6-16-18(10)2)11-3-4-14(12(5-11)7-20)19-9-15-8-17-19;1-14(2,3)19-12-5-4-9(6-11(12)15)10-7-17-13(16)18-8-10;1-8-11(6-14-15(8)2)9-3-4-12(13)10(5-9)7-16;1-8-9(7-13-14(8)6)12-15-10(2,3)11(4,5)16-12;8-6-1-2-7(9)5(3-6)4-10;1-2-5-3-4-1/h6-16H,1-5H3,(H2,29,31,32);3-9H,1-2H3;4-8,19H,15H2,1-3H3,(H2,16,17,18);3-7H,1-2H3;7H,1-6H3;1-4H;1,3H,2H2
• InChIKey: BXIWTBIGGBGSEA-UHFFFAOYSA-N
• XLogP: 14.97
• TPSA: 386.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 31
• Rotatable Bonds: 13
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1740.65
LogP ≤ 5	14.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(2-aminopyrimidin-5-yl)-1-N-tert-butylbenzene-1,2-diamine;5-bromo-2-fluorobenzaldehyde;5-[1-tert-butyl-2-[5-(1,5-dimethylpyrazol-4-yl)-2-(1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;5-(1,5-dimethylpyrazol-4-yl)-2-fluorobenzaldehyde;5-(1,5-dimethylpyrazol-4-yl)-2-(1,2,4-triazol-1-yl)benzaldehyde;1,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;4H-imidazole?

The IUPAC name of 4-(2-aminopyrimidin-5-yl)-1-N-tert-butylbenzene-1,2-diamine;5-bromo-2-fluorobenzaldehyde;5-[1-tert-butyl-2-[5-(1,5-dimethylpyrazol-4-yl)-2-(1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;5-(1,5-dimethylpyrazol-4-yl)-2-fluorobenzaldehyde;5-(1,5-dimethylpyrazol-4-yl)-2-(1,2,4-triazol-1-yl)benzaldehyde;1,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;4H-imidazole (CID 157491728) is 4-(2-aminopyrimidin-5-yl)-1-N-tert-butylbenzene-1,2-diamine;5-bromo-2-fluorobenzaldehyde;5-[1-tert-butyl-2-[5-(1,5-dimethylpyrazol-4-yl)-2-(1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;5-(1,5-dimethylpyrazol-4-yl)-2-fluorobenzaldehyde;5-(1,5-dimethylpyrazol-4-yl)-2-(1,2,4-triazol-1-yl)benzaldehyde;1,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;4H-imidazole.

What is the SMILES notation for 4-(2-aminopyrimidin-5-yl)-1-N-tert-butylbenzene-1,2-diamine;5-bromo-2-fluorobenzaldehyde;5-[1-tert-butyl-2-[5-(1,5-dimethylpyrazol-4-yl)-2-(1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;5-(1,5-dimethylpyrazol-4-yl)-2-fluorobenzaldehyde;5-(1,5-dimethylpyrazol-4-yl)-2-(1,2,4-triazol-1-yl)benzaldehyde;1,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;4H-imidazole?

The canonical SMILES for 4-(2-aminopyrimidin-5-yl)-1-N-tert-butylbenzene-1,2-diamine;5-bromo-2-fluorobenzaldehyde;5-[1-tert-butyl-2-[5-(1,5-dimethylpyrazol-4-yl)-2-(1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;5-(1,5-dimethylpyrazol-4-yl)-2-fluorobenzaldehyde;5-(1,5-dimethylpyrazol-4-yl)-2-(1,2,4-triazol-1-yl)benzaldehyde;1,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;4H-imidazole is C1=NC=NC1.CC(C)(C)Nc1ccc(-c2cnc(N)nc2)cc1N.Cc1c(-c2ccc(-n3cncn3)c(-c3nc4cc(-c5cnc(N)nc5)ccc4n3C(C)(C)C)c2)cnn1C.Cc1c(-c2ccc(-n3cncn3)c(C=O)c2)cnn1C.Cc1c(-c2ccc(F)c(C=O)c2)cnn1C.Cc1c(B2OC(C)(C)C(C)(C)O2)cnn1C.O=Cc1cc(Br)ccc1F.

What is the InChIKey of 4-(2-aminopyrimidin-5-yl)-1-N-tert-butylbenzene-1,2-diamine;5-bromo-2-fluorobenzaldehyde;5-[1-tert-butyl-2-[5-(1,5-dimethylpyrazol-4-yl)-2-(1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;5-(1,5-dimethylpyrazol-4-yl)-2-fluorobenzaldehyde;5-(1,5-dimethylpyrazol-4-yl)-2-(1,2,4-triazol-1-yl)benzaldehyde;1,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;4H-imidazole?

The InChIKey is BXIWTBIGGBGSEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N10.C14H13N5O.C14H19N5.C12H11FN2O.C11H19BN2O2.C7H4BrFO.C3H4N2/c1-17-22(14-33-36(17)5)19-7-8-24(37-16-30-15-34-37)21(10-19)26-35-23-11-18(20-12-31-27(29)32-13-20)6-9-25(23)38(26)28(2,3)4;1-10-13(6-16-18(10)2)11-3-4-14(12(5-11)7-20)19-9-15-8-17-19;1-14(2,3)19-12-5-4-9(6-11(12)15)10-7-17-13(16)18-8-10;1-8-11(6-14-15(8)2)9-3-4-12(13)10(5-9)7-16;1-8-9(7-13-14(8)6)12-15-10(2,3)11(4,5)16-12;8-6-1-2-7(9)5(3-6)4-10;1-2-5-3-4-1/h6-16H,1-5H3,(H2,29,31,32);3-9H,1-2H3;4-8,19H,15H2,1-3H3,(H2,16,17,18);3-7H,1-2H3;7H,1-6H3;1-4H;1,3H,2H2.

What are the key properties of 4-(2-aminopyrimidin-5-yl)-1-N-tert-butylbenzene-1,2-diamine;5-bromo-2-fluorobenzaldehyde;5-[1-tert-butyl-2-[5-(1,5-dimethylpyrazol-4-yl)-2-(1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;5-(1,5-dimethylpyrazol-4-yl)-2-fluorobenzaldehyde;5-(1,5-dimethylpyrazol-4-yl)-2-(1,2,4-triazol-1-yl)benzaldehyde;1,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;4H-imidazole?

4-(2-aminopyrimidin-5-yl)-1-N-tert-butylbenzene-1,2-diamine;5-bromo-2-fluorobenzaldehyde;5-[1-tert-butyl-2-[5-(1,5-dimethylpyrazol-4-yl)-2-(1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;5-(1,5-dimethylpyrazol-4-yl)-2-fluorobenzaldehyde;5-(1,5-dimethylpyrazol-4-yl)-2-(1,2,4-triazol-1-yl)benzaldehyde;1,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;4H-imidazole has a molecular weight of 1740.65 g/mol, XLogP of 14.97, 13 rotatable bonds, 4 hydrogen bond donors, and 31 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-bromo-2-fluorobenzaldehyde;5-[1-tert-butyl-2-[5-(1,5-dimethylpyrazol-4-yl)-2-(1,2,4-triazol-1-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;5-(1,5-dimethylpyrazol-4-yl)-2-fluorobenzaldehyde;5-(1,5-dimethylpyrazol-4-yl)-2-(1,2,4-triazol-1-yl)benzaldehyde;1,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole;4H-imidazole is sourced from PubChem (CID 157491728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).