4-(2-aminopyrimidin-5-yl)-1-N-tert-butylbenzene-1,2-diamine;2-bromobenzaldehyde;5-[2-(2-bromophenyl)-1-tert-butylbenzimidazol-5-yl]pyrimidin-2-amine;5-[1-tert-butyl-2-[2-(1-methylpyrazol-4-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

C77H86BBr2N19O3 — CID 161447552

IUPAC4-(2-aminopyrimidin-5-yl)-1-N-tert-butylbenzene-1,2-diamine;2-bromobenzaldehyde;5-[2-(2-bromophenyl)-1-tert-butylbenzimidazol-5-yl]pyrimidin-2-amine;5-[1-tert-butyl-2-[2-(1-methylpyrazol-4-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
SMILESCC(C)(C)Nc1ccc(-c2cnc(N)nc2)cc1N.CC(C)(C)n1c(-c2ccccc2Br)nc2cc(-c3cnc(N)nc3)ccc21.Cn1cc(-c2ccccc2-c2nc3cc(-c4cnc(N)nc4)ccc3n2C(C)(C)C)cn1.Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1.O=Cc1ccccc1Br
InChIInChI=1S/C25H25N7.C21H20BrN5.C14H19N5.C10H17BN2O2.C7H5BrO/c1-25(2,3)32-22-10-9-16(17-12-27-24(26)28-13-17)11-21(22)30-23(32)20-8-6-5-7-19(20)18-14-29-31(4)15-18;1-21(2,3)27-18-9-8-13(14-11-24-20(23)25-12-14)10-17(18)26-19(27)15-6-4-5-7-16(15)22;1-14(2,3)19-12-5-4-9(6-11(12)15)10-7-17-13(16)18-8-10;1-9(2)10(3,4)15-11(14-9)8-6-12-13(5)7-8;8-7-4-2-1-3-6(7)5-9/h5-15H,1-4H3,(H2,26,27,28);4-12H,1-3H3,(H2,23,24,25);4-8,19H,15H2,1-3H3,(H2,16,17,18);6-7H,1-5H3;1-5H
InChIKeyWABZQXIDTFJHLK-UHFFFAOYSA-N
MW1496.28 g/mol
LogP15.66
Rot. Bonds9

About 4-(2-aminopyrimidin-5-yl)-1-N-tert-butylbenzene-1,2-diamine;2-bromobenzaldehyde;5-[2-(2-bromophenyl)-1-tert-butylbenzimidazol-5-yl]pyrimidin-2-amine;5-[1-tert-butyl-2-[2-(1-methylpyrazol-4-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole

4-(2-aminopyrimidin-5-yl)-1-N-tert-butylbenzene-1,2-diamine;2-bromobenzaldehyde;5-[2-(2-bromophenyl)-1-tert-butylbenzimidazol-5-yl]pyrimidin-2-amine;5-[1-tert-butyl-2-[2-(1-methylpyrazol-4-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (PubChem CID 161447552) has the molecular formula C77H86BBr2N19O3 and a molecular weight of 1496.28 g/mol. Its IUPAC name is 4-(2-aminopyrimidin-5-yl)-1-N-tert-butylbenzene-1,2-diamine;2-bromobenzaldehyde;5-[2-(2-bromophenyl)-1-tert-butylbenzimidazol-5-yl]pyrimidin-2-amine;5-[1-tert-butyl-2-[2-(1-methylpyrazol-4-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.

Molecular Properties

Compound Name4-(2-aminopyrimidin-5-yl)-1-N-tert-butylbenzene-1,2-diamine;2-bromobenzaldehyde;5-[2-(2-bromophenyl)-1-tert-butylbenzimidazol-5-yl]pyrimidin-2-amine;5-[1-tert-butyl-2-[2-(1-methylpyrazol-4-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
PubChem CID161447552
Molecular FormulaC77H86BBr2N19O3
Molecular Weight1496.28 g/mol
Exact Mass1493.56
IUPAC Name4-(2-aminopyrimidin-5-yl)-1-N-tert-butylbenzene-1,2-diamine;2-bromobenzaldehyde;5-[2-(2-bromophenyl)-1-tert-butylbenzimidazol-5-yl]pyrimidin-2-amine;5-[1-tert-butyl-2-[2-(1-methylpyrazol-4-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
SMILESCC(C)(C)Nc1ccc(-c2cnc(N)nc2)cc1N.CC(C)(C)n1c(-c2ccccc2Br)nc2cc(-c3cnc(N)nc3)ccc21.Cn1cc(-c2ccccc2-c2nc3cc(-c4cnc(N)nc4)ccc3n2C(C)(C)C)cn1.Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1.O=Cc1ccccc1Br
InChIInChI=1S/C25H25N7.C21H20BrN5.C14H19N5.C10H17BN2O2.C7H5BrO/c1-25(2,3)32-22-10-9-16(17-12-27-24(26)28-13-17)11-21(22)30-23(32)20-8-6-5-7-19(20)18-14-29-31(4)15-18;1-21(2,3)27-18-9-8-13(14-11-24-20(23)25-12-14)10-17(18)26-19(27)15-6-4-5-7-16(15)22;1-14(2,3)19-12-5-4-9(6-11(12)15)10-7-17-13(16)18-8-10;1-9(2)10(3,4)15-11(14-9)8-6-12-13(5)7-8;8-7-4-2-1-3-6(7)5-9/h5-15H,1-4H3,(H2,26,27,28);4-12H,1-3H3,(H2,23,24,25);4-8,19H,15H2,1-3H3,(H2,16,17,18);6-7H,1-5H3;1-5H
InChIKeyWABZQXIDTFJHLK-UHFFFAOYSA-N
XLogP15.66
TPSA300.26 Ų
H-Bond Donors5
H-Bond Acceptors22
Rotatable Bonds9
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001496.28
LogP ≤ 515.66
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-aminopyrimidin-5-yl)-1-N-tert-butylbenzene-1,2-diamine;2-bromobenzaldehyde;5-[2-(2-bromophenyl)-1-tert-butylbenzimidazol-5-yl]pyrimidin-2-amine;5-[1-tert-butyl-2-[2-(1-methylpyrazol-4-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The IUPAC name of 4-(2-aminopyrimidin-5-yl)-1-N-tert-butylbenzene-1,2-diamine;2-bromobenzaldehyde;5-[2-(2-bromophenyl)-1-tert-butylbenzimidazol-5-yl]pyrimidin-2-amine;5-[1-tert-butyl-2-[2-(1-methylpyrazol-4-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole (CID 161447552) is 4-(2-aminopyrimidin-5-yl)-1-N-tert-butylbenzene-1,2-diamine;2-bromobenzaldehyde;5-[2-(2-bromophenyl)-1-tert-butylbenzimidazol-5-yl]pyrimidin-2-amine;5-[1-tert-butyl-2-[2-(1-methylpyrazol-4-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole.
What is the SMILES notation for 4-(2-aminopyrimidin-5-yl)-1-N-tert-butylbenzene-1,2-diamine;2-bromobenzaldehyde;5-[2-(2-bromophenyl)-1-tert-butylbenzimidazol-5-yl]pyrimidin-2-amine;5-[1-tert-butyl-2-[2-(1-methylpyrazol-4-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The canonical SMILES for 4-(2-aminopyrimidin-5-yl)-1-N-tert-butylbenzene-1,2-diamine;2-bromobenzaldehyde;5-[2-(2-bromophenyl)-1-tert-butylbenzimidazol-5-yl]pyrimidin-2-amine;5-[1-tert-butyl-2-[2-(1-methylpyrazol-4-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is CC(C)(C)Nc1ccc(-c2cnc(N)nc2)cc1N.CC(C)(C)n1c(-c2ccccc2Br)nc2cc(-c3cnc(N)nc3)ccc21.Cn1cc(-c2ccccc2-c2nc3cc(-c4cnc(N)nc4)ccc3n2C(C)(C)C)cn1.Cn1cc(B2OC(C)(C)C(C)(C)O2)cn1.O=Cc1ccccc1Br.
What is the InChIKey of 4-(2-aminopyrimidin-5-yl)-1-N-tert-butylbenzene-1,2-diamine;2-bromobenzaldehyde;5-[2-(2-bromophenyl)-1-tert-butylbenzimidazol-5-yl]pyrimidin-2-amine;5-[1-tert-butyl-2-[2-(1-methylpyrazol-4-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
The InChIKey is WABZQXIDTFJHLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N7.C21H20BrN5.C14H19N5.C10H17BN2O2.C7H5BrO/c1-25(2,3)32-22-10-9-16(17-12-27-24(26)28-13-17)11-21(22)30-23(32)20-8-6-5-7-19(20)18-14-29-31(4)15-18;1-21(2,3)27-18-9-8-13(14-11-24-20(23)25-12-14)10-17(18)26-19(27)15-6-4-5-7-16(15)22;1-14(2,3)19-12-5-4-9(6-11(12)15)10-7-17-13(16)18-8-10;1-9(2)10(3,4)15-11(14-9)8-6-12-13(5)7-8;8-7-4-2-1-3-6(7)5-9/h5-15H,1-4H3,(H2,26,27,28);4-12H,1-3H3,(H2,23,24,25);4-8,19H,15H2,1-3H3,(H2,16,17,18);6-7H,1-5H3;1-5H.
What are the key properties of 4-(2-aminopyrimidin-5-yl)-1-N-tert-butylbenzene-1,2-diamine;2-bromobenzaldehyde;5-[2-(2-bromophenyl)-1-tert-butylbenzimidazol-5-yl]pyrimidin-2-amine;5-[1-tert-butyl-2-[2-(1-methylpyrazol-4-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole?
4-(2-aminopyrimidin-5-yl)-1-N-tert-butylbenzene-1,2-diamine;2-bromobenzaldehyde;5-[2-(2-bromophenyl)-1-tert-butylbenzimidazol-5-yl]pyrimidin-2-amine;5-[1-tert-butyl-2-[2-(1-methylpyrazol-4-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole has a molecular weight of 1496.28 g/mol, XLogP of 15.66, 9 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminopyrimidin-5-yl)-1-N-tert-butylbenzene-1,2-diamine;2-bromobenzaldehyde;5-[2-(2-bromophenyl)-1-tert-butylbenzimidazol-5-yl]pyrimidin-2-amine;5-[1-tert-butyl-2-[2-(1-methylpyrazol-4-yl)phenyl]benzimidazol-5-yl]pyrimidin-2-amine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole is sourced from PubChem (CID 161447552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).