N-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-(3,5-dimethylphenyl)acetamide;(E)-3-bromo-3-(methylamino)prop-2-enimidamide;N-(5-bromo-1-methylpyrazol-3-yl)-2-[3-methyl-5-(trifluoromethyl)phenyl]acetamide;tert-butyl N-[4-[[6-[3-[[2-(3,5-dimethylphenyl)acetyl]amino]-1-methylpyrazol-5-yl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]carbamate;tert-butyl N-[4-[[8-ethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-2-yl]amino]cyclohexyl]carbamate;2-(3,5-dimethylphenyl)acetic acid

C120H156BBr2F3N24O11 — CID 159459708

About N-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-(3,5-dimethylphenyl)acetamide;(E)-3-bromo-3-(methylamino)prop-2-enimidamide;N-(5-bromo-1-methylpyrazol-3-yl)-2-[3-methyl-5-(trifluoromethyl)phenyl]acetamide;tert-butyl N-[4-[[6-[3-[[2-(3,5-dimethylphenyl)acetyl]amino]-1-methylpyrazol-5-yl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]carbamate;tert-butyl N-[4-[[8-ethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-2-yl]amino]cyclohexyl]carbamate;2-(3,5-dimethylphenyl)acetic acid

N-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-(3,5-dimethylphenyl)acetamide;(E)-3-bromo-3-(methylamino)prop-2-enimidamide;N-(5-bromo-1-methylpyrazol-3-yl)-2-[3-methyl-5-(trifluoromethyl)phenyl]acetamide;tert-butyl N-[4-[[6-[3-[[2-(3,5-dimethylphenyl)acetyl]amino]-1-methylpyrazol-5-yl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]carbamate;tert-butyl N-[4-[[8-ethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-2-yl]amino]cyclohexyl]carbamate;2-(3,5-dimethylphenyl)acetic acid (PubChem CID 159459708) has the molecular formula C120H156BBr2F3N24O11 and a molecular weight of 2338.34 g/mol. Its IUPAC name is N-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-(3,5-dimethylphenyl)acetamide;(E)-3-bromo-3-(methylamino)prop-2-enimidamide;N-(5-bromo-1-methylpyrazol-3-yl)-2-[3-methyl-5-(trifluoromethyl)phenyl]acetamide;tert-butyl N-[4-[[6-[3-[[2-(3,5-dimethylphenyl)acetyl]amino]-1-methylpyrazol-5-yl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]carbamate;tert-butyl N-[4-[[8-ethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-2-yl]amino]cyclohexyl]carbamate;2-(3,5-dimethylphenyl)acetic acid.

Molecular Properties

• Compound Name: N-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-(3,5-dimethylphenyl)acetamide;(E)-3-bromo-3-(methylamino)prop-2-enimidamide;N-(5-bromo-1-methylpyrazol-3-yl)-2-[3-methyl-5-(trifluoromethyl)phenyl]acetamide;tert-butyl N-[4-[[6-[3-[[2-(3,5-dimethylphenyl)acetyl]amino]-1-methylpyrazol-5-yl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]carbamate;tert-butyl N-[4-[[8-ethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-2-yl]amino]cyclohexyl]carbamate;2-(3,5-dimethylphenyl)acetic acid
• PubChem CID: 159459708
• Molecular Formula: C120H156BBr2F3N24O11
• Molecular Weight: 2338.34 g/mol
• Exact Mass: 2335.08
• IUPAC Name: N-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-(3,5-dimethylphenyl)acetamide;(E)-3-bromo-3-(methylamino)prop-2-enimidamide;N-(5-bromo-1-methylpyrazol-3-yl)-2-[3-methyl-5-(trifluoromethyl)phenyl]acetamide;tert-butyl N-[4-[[6-[3-[[2-(3,5-dimethylphenyl)acetyl]amino]-1-methylpyrazol-5-yl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]carbamate;tert-butyl N-[4-[[8-ethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-2-yl]amino]cyclohexyl]carbamate;2-(3,5-dimethylphenyl)acetic acid
• SMILES: CCc1cc(-c2cc(NC(=O)Cc3cc(C)cc(C)c3)nn2C)cc2cnc(NC3CCC(N)CC3)nc12.CCc1cc(-c2cc(NC(=O)Cc3cc(C)cc(C)c3)nn2C)cc2cnc(NC3CCC(NC(=O)OC(C)(C)C)CC3)nc12.CCc1cc(B2OC(C)(C)C(C)(C)O2)cc2cnc(NC3CCC(NC(=O)OC(C)(C)C)CC3)nc12.Cc1cc(C)cc(CC(=O)O)c1.Cc1cc(CC(=O)Nc2cc(Br)n(C)n2)cc(C(F)(F)F)c1.[H]/N=C(N)/C=C(/Br)NC
• InChI: InChI=1S/C35H45N7O3.C30H37N7O.C27H41BN4O4.C14H13BrF3N3O.C10H12O2.C4H8BrN3/c1-8-24-17-25(29-19-30(41-42(29)7)39-31(43)16-23-14-21(2)13-22(3)15-23)18-26-20-36-33(40-32(24)26)37-27-9-11-28(12-10-27)38-34(44)45-35(4,5)6;1-5-21-14-22(15-23-17-32-30(35-29(21)23)33-25-8-6-24(31)7-9-25)26-16-27(36-37(26)4)34-28(38)13-20-11-18(2)10-19(3)12-20;1-9-17-14-19(28-35-26(5,6)27(7,8)36-28)15-18-16-29-23(32-22(17)18)30-20-10-12-21(13-11-20)31-24(33)34-25(2,3)4;1-8-3-9(5-10(4-8)14(16,17)18)6-13(22)19-12-7-11(15)21(2)20-12;1-7-3-8(2)5-9(4-7)6-10(11)12;1-8-3(5)2-4(6)7/h13-15,17-20,27-28H,8-12,16H2,1-7H3,(H,38,44)(H,36,37,40)(H,39,41,43);10-12,14-17,24-25H,5-9,13,31H2,1-4H3,(H,32,33,35)(H,34,36,38);14-16,20-21H,9-13H2,1-8H3,(H,31,33)(H,29,30,32);3-5,7H,6H2,1-2H3,(H,19,20,22);3-5H,6H2,1-2H3,(H,11,12);2,8H,1H3,(H3,6,7)/b;;;;;3-2-
• InChIKey: LUKYFTIDEAHSDF-RVVDWBFVSA-N
• XLogP: 22.45
• TPSA: 474.53 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 28
• Rotatable Bonds: 27
• Heavy Atoms: 161
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2338.34
LogP ≤ 5	22.45
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-(3,5-dimethylphenyl)acetamide;(E)-3-bromo-3-(methylamino)prop-2-enimidamide;N-(5-bromo-1-methylpyrazol-3-yl)-2-[3-methyl-5-(trifluoromethyl)phenyl]acetamide;tert-butyl N-[4-[[6-[3-[[2-(3,5-dimethylphenyl)acetyl]amino]-1-methylpyrazol-5-yl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]carbamate;tert-butyl N-[4-[[8-ethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-2-yl]amino]cyclohexyl]carbamate;2-(3,5-dimethylphenyl)acetic acid?

The IUPAC name of N-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-(3,5-dimethylphenyl)acetamide;(E)-3-bromo-3-(methylamino)prop-2-enimidamide;N-(5-bromo-1-methylpyrazol-3-yl)-2-[3-methyl-5-(trifluoromethyl)phenyl]acetamide;tert-butyl N-[4-[[6-[3-[[2-(3,5-dimethylphenyl)acetyl]amino]-1-methylpyrazol-5-yl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]carbamate;tert-butyl N-[4-[[8-ethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-2-yl]amino]cyclohexyl]carbamate;2-(3,5-dimethylphenyl)acetic acid (CID 159459708) is N-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-(3,5-dimethylphenyl)acetamide;(E)-3-bromo-3-(methylamino)prop-2-enimidamide;N-(5-bromo-1-methylpyrazol-3-yl)-2-[3-methyl-5-(trifluoromethyl)phenyl]acetamide;tert-butyl N-[4-[[6-[3-[[2-(3,5-dimethylphenyl)acetyl]amino]-1-methylpyrazol-5-yl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]carbamate;tert-butyl N-[4-[[8-ethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-2-yl]amino]cyclohexyl]carbamate;2-(3,5-dimethylphenyl)acetic acid.

What is the SMILES notation for N-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-(3,5-dimethylphenyl)acetamide;(E)-3-bromo-3-(methylamino)prop-2-enimidamide;N-(5-bromo-1-methylpyrazol-3-yl)-2-[3-methyl-5-(trifluoromethyl)phenyl]acetamide;tert-butyl N-[4-[[6-[3-[[2-(3,5-dimethylphenyl)acetyl]amino]-1-methylpyrazol-5-yl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]carbamate;tert-butyl N-[4-[[8-ethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-2-yl]amino]cyclohexyl]carbamate;2-(3,5-dimethylphenyl)acetic acid?

The canonical SMILES for N-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-(3,5-dimethylphenyl)acetamide;(E)-3-bromo-3-(methylamino)prop-2-enimidamide;N-(5-bromo-1-methylpyrazol-3-yl)-2-[3-methyl-5-(trifluoromethyl)phenyl]acetamide;tert-butyl N-[4-[[6-[3-[[2-(3,5-dimethylphenyl)acetyl]amino]-1-methylpyrazol-5-yl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]carbamate;tert-butyl N-[4-[[8-ethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-2-yl]amino]cyclohexyl]carbamate;2-(3,5-dimethylphenyl)acetic acid is CCc1cc(-c2cc(NC(=O)Cc3cc(C)cc(C)c3)nn2C)cc2cnc(NC3CCC(N)CC3)nc12.CCc1cc(-c2cc(NC(=O)Cc3cc(C)cc(C)c3)nn2C)cc2cnc(NC3CCC(NC(=O)OC(C)(C)C)CC3)nc12.CCc1cc(B2OC(C)(C)C(C)(C)O2)cc2cnc(NC3CCC(NC(=O)OC(C)(C)C)CC3)nc12.Cc1cc(C)cc(CC(=O)O)c1.Cc1cc(CC(=O)Nc2cc(Br)n(C)n2)cc(C(F)(F)F)c1.[H]/N=C(N)/C=C(/Br)NC.

What is the InChIKey of N-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-(3,5-dimethylphenyl)acetamide;(E)-3-bromo-3-(methylamino)prop-2-enimidamide;N-(5-bromo-1-methylpyrazol-3-yl)-2-[3-methyl-5-(trifluoromethyl)phenyl]acetamide;tert-butyl N-[4-[[6-[3-[[2-(3,5-dimethylphenyl)acetyl]amino]-1-methylpyrazol-5-yl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]carbamate;tert-butyl N-[4-[[8-ethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-2-yl]amino]cyclohexyl]carbamate;2-(3,5-dimethylphenyl)acetic acid?

The InChIKey is LUKYFTIDEAHSDF-RVVDWBFVSA-N. The full InChI is InChI=1S/C35H45N7O3.C30H37N7O.C27H41BN4O4.C14H13BrF3N3O.C10H12O2.C4H8BrN3/c1-8-24-17-25(29-19-30(41-42(29)7)39-31(43)16-23-14-21(2)13-22(3)15-23)18-26-20-36-33(40-32(24)26)37-27-9-11-28(12-10-27)38-34(44)45-35(4,5)6;1-5-21-14-22(15-23-17-32-30(35-29(21)23)33-25-8-6-24(31)7-9-25)26-16-27(36-37(26)4)34-28(38)13-20-11-18(2)10-19(3)12-20;1-9-17-14-19(28-35-26(5,6)27(7,8)36-28)15-18-16-29-23(32-22(17)18)30-20-10-12-21(13-11-20)31-24(33)34-25(2,3)4;1-8-3-9(5-10(4-8)14(16,17)18)6-13(22)19-12-7-11(15)21(2)20-12;1-7-3-8(2)5-9(4-7)6-10(11)12;1-8-3(5)2-4(6)7/h13-15,17-20,27-28H,8-12,16H2,1-7H3,(H,38,44)(H,36,37,40)(H,39,41,43);10-12,14-17,24-25H,5-9,13,31H2,1-4H3,(H,32,33,35)(H,34,36,38);14-16,20-21H,9-13H2,1-8H3,(H,31,33)(H,29,30,32);3-5,7H,6H2,1-2H3,(H,19,20,22);3-5H,6H2,1-2H3,(H,11,12);2,8H,1H3,(H3,6,7)/b;;;;;3-2-.

What are the key properties of N-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-(3,5-dimethylphenyl)acetamide;(E)-3-bromo-3-(methylamino)prop-2-enimidamide;N-(5-bromo-1-methylpyrazol-3-yl)-2-[3-methyl-5-(trifluoromethyl)phenyl]acetamide;tert-butyl N-[4-[[6-[3-[[2-(3,5-dimethylphenyl)acetyl]amino]-1-methylpyrazol-5-yl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]carbamate;tert-butyl N-[4-[[8-ethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-2-yl]amino]cyclohexyl]carbamate;2-(3,5-dimethylphenyl)acetic acid?

N-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-(3,5-dimethylphenyl)acetamide;(E)-3-bromo-3-(methylamino)prop-2-enimidamide;N-(5-bromo-1-methylpyrazol-3-yl)-2-[3-methyl-5-(trifluoromethyl)phenyl]acetamide;tert-butyl N-[4-[[6-[3-[[2-(3,5-dimethylphenyl)acetyl]amino]-1-methylpyrazol-5-yl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]carbamate;tert-butyl N-[4-[[8-ethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-2-yl]amino]cyclohexyl]carbamate;2-(3,5-dimethylphenyl)acetic acid has a molecular weight of 2338.34 g/mol, XLogP of 22.45, 27 rotatable bonds, 13 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-(3,5-dimethylphenyl)acetamide;(E)-3-bromo-3-(methylamino)prop-2-enimidamide;N-(5-bromo-1-methylpyrazol-3-yl)-2-[3-methyl-5-(trifluoromethyl)phenyl]acetamide;tert-butyl N-[4-[[6-[3-[[2-(3,5-dimethylphenyl)acetyl]amino]-1-methylpyrazol-5-yl]-8-ethylquinazolin-2-yl]amino]cyclohexyl]carbamate;tert-butyl N-[4-[[8-ethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-2-yl]amino]cyclohexyl]carbamate;2-(3,5-dimethylphenyl)acetic acid is sourced from PubChem (CID 159459708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).