N-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-(3-fluoro-5-methylphenyl)acetamide;tert-butyl N-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]-N-[8-ethyl-6-[3-[[2-(3-fluoro-5-methylphenyl)acetyl]amino]-1-methylpyrazol-5-yl]quinazolin-2-yl]carbamate;tert-butyl N-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]-N-[8-ethyl-6-(2-methyl-5-oxo-1H-pyrazol-3-yl)quinazolin-2-yl]carbamate;1-fluoro-3-(isocyanomethyl)-5-methylbenzene;2-(3-fluoro-5-methylphenyl)acetic acid;2,2,2-trifluoroacetaldehyde;hydrate

C128H162F7N21O19 — CID 161238331

About N-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-(3-fluoro-5-methylphenyl)acetamide;tert-butyl N-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]-N-[8-ethyl-6-[3-[[2-(3-fluoro-5-methylphenyl)acetyl]amino]-1-methylpyrazol-5-yl]quinazolin-2-yl]carbamate;tert-butyl N-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]-N-[8-ethyl-6-(2-methyl-5-oxo-1H-pyrazol-3-yl)quinazolin-2-yl]carbamate;1-fluoro-3-(isocyanomethyl)-5-methylbenzene;2-(3-fluoro-5-methylphenyl)acetic acid;2,2,2-trifluoroacetaldehyde;hydrate

N-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-(3-fluoro-5-methylphenyl)acetamide;tert-butyl N-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]-N-[8-ethyl-6-[3-[[2-(3-fluoro-5-methylphenyl)acetyl]amino]-1-methylpyrazol-5-yl]quinazolin-2-yl]carbamate;tert-butyl N-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]-N-[8-ethyl-6-(2-methyl-5-oxo-1H-pyrazol-3-yl)quinazolin-2-yl]carbamate;1-fluoro-3-(isocyanomethyl)-5-methylbenzene;2-(3-fluoro-5-methylphenyl)acetic acid;2,2,2-trifluoroacetaldehyde;hydrate (PubChem CID 161238331) has the molecular formula C128H162F7N21O19 and a molecular weight of 2431.82 g/mol. Its IUPAC name is N-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-(3-fluoro-5-methylphenyl)acetamide;tert-butyl N-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]-N-[8-ethyl-6-[3-[[2-(3-fluoro-5-methylphenyl)acetyl]amino]-1-methylpyrazol-5-yl]quinazolin-2-yl]carbamate;tert-butyl N-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]-N-[8-ethyl-6-(2-methyl-5-oxo-1H-pyrazol-3-yl)quinazolin-2-yl]carbamate;1-fluoro-3-(isocyanomethyl)-5-methylbenzene;2-(3-fluoro-5-methylphenyl)acetic acid;2,2,2-trifluoroacetaldehyde;hydrate.

Molecular Properties

• Compound Name: N-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-(3-fluoro-5-methylphenyl)acetamide;tert-butyl N-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]-N-[8-ethyl-6-[3-[[2-(3-fluoro-5-methylphenyl)acetyl]amino]-1-methylpyrazol-5-yl]quinazolin-2-yl]carbamate;tert-butyl N-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]-N-[8-ethyl-6-(2-methyl-5-oxo-1H-pyrazol-3-yl)quinazolin-2-yl]carbamate;1-fluoro-3-(isocyanomethyl)-5-methylbenzene;2-(3-fluoro-5-methylphenyl)acetic acid;2,2,2-trifluoroacetaldehyde;hydrate
• PubChem CID: 161238331
• Molecular Formula: C128H162F7N21O19
• Molecular Weight: 2431.82 g/mol
• Exact Mass: 2430.22
• IUPAC Name: N-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-(3-fluoro-5-methylphenyl)acetamide;tert-butyl N-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]-N-[8-ethyl-6-[3-[[2-(3-fluoro-5-methylphenyl)acetyl]amino]-1-methylpyrazol-5-yl]quinazolin-2-yl]carbamate;tert-butyl N-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]-N-[8-ethyl-6-(2-methyl-5-oxo-1H-pyrazol-3-yl)quinazolin-2-yl]carbamate;1-fluoro-3-(isocyanomethyl)-5-methylbenzene;2-(3-fluoro-5-methylphenyl)acetic acid;2,2,2-trifluoroacetaldehyde;hydrate
• SMILES: CCc1cc(-c2cc(=O)[nH]n2C)cc2cnc(N(C(=O)OC(C)(C)C)C3CCC(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)CC3)nc12.CCc1cc(-c2cc(NC(=O)Cc3cc(C)cc(F)c3)nn2C)cc2cnc(N(C(=O)OC(C)(C)C)C3CCC(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)CC3)nc12.CCc1cc(-c2cc(NC(=O)Cc3cc(C)cc(F)c3)nn2C)cc2cnc(NC3CCC(N)CC3)nc12.Cc1cc(F)cc(CC(=O)O)c1.O.O=CC(F)(F)F.[C-]#[N+]Cc1cc(C)cc(F)c1
• InChI: InChI=1S/C44H58FN7O7.C35H50N6O7.C29H34FN7O.C9H8FN.C9H9FO2.C2HF3O.H2O/c1-13-28-22-29(34-24-35(49-50(34)12)47-36(53)21-27-18-26(2)19-31(45)20-27)23-30-25-46-38(48-37(28)30)51(39(54)57-42(3,4)5)32-14-16-33(17-15-32)52(40(55)58-43(6,7)8)41(56)59-44(9,10)11;1-12-21-17-22(26-19-27(42)38-39(26)11)18-23-20-36-29(37-28(21)23)40(30(43)46-33(2,3)4)24-13-15-25(16-14-24)41(31(44)47-34(5,6)7)32(45)48-35(8,9)10;1-4-19-13-20(14-21-16-32-29(35-28(19)21)33-24-7-5-23(31)6-8-24)25-15-26(36-37(25)3)34-27(38)12-18-9-17(2)10-22(30)11-18;1-7-3-8(6-11-2)5-9(10)4-7;1-6-2-7(5-9(11)12)4-8(10)3-6;3-2(4,5)1-6;/h18-20,22-25,32-33H,13-17,21H2,1-12H3,(H,47,49,53);17-20,24-25H,12-16H2,1-11H3,(H,38,42);9-11,13-16,23-24H,4-8,12,31H2,1-3H3,(H,32,33,35)(H,34,36,38);3-5H,6H2,1H3;2-4H,5H2,1H3,(H,11,12);1H;1H2
• InChIKey: YOHZDUGUIOEVPL-UHFFFAOYSA-N
• XLogP: 25.70
• TPSA: 508.01 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 30
• Rotatable Bonds: 23
• Heavy Atoms: 175
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2431.82
LogP ≤ 5	25.70
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', '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-fluoro-5-methylphenyl)acetamide;tert-butyl N-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]-N-[8-ethyl-6-[3-[[2-(3-fluoro-5-methylphenyl)acetyl]amino]-1-methylpyrazol-5-yl]quinazolin-2-yl]carbamate;tert-butyl N-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]-N-[8-ethyl-6-(2-methyl-5-oxo-1H-pyrazol-3-yl)quinazolin-2-yl]carbamate;1-fluoro-3-(isocyanomethyl)-5-methylbenzene;2-(3-fluoro-5-methylphenyl)acetic acid;2,2,2-trifluoroacetaldehyde;hydrate?

The IUPAC name of N-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-(3-fluoro-5-methylphenyl)acetamide;tert-butyl N-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]-N-[8-ethyl-6-[3-[[2-(3-fluoro-5-methylphenyl)acetyl]amino]-1-methylpyrazol-5-yl]quinazolin-2-yl]carbamate;tert-butyl N-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]-N-[8-ethyl-6-(2-methyl-5-oxo-1H-pyrazol-3-yl)quinazolin-2-yl]carbamate;1-fluoro-3-(isocyanomethyl)-5-methylbenzene;2-(3-fluoro-5-methylphenyl)acetic acid;2,2,2-trifluoroacetaldehyde;hydrate (CID 161238331) is N-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-(3-fluoro-5-methylphenyl)acetamide;tert-butyl N-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]-N-[8-ethyl-6-[3-[[2-(3-fluoro-5-methylphenyl)acetyl]amino]-1-methylpyrazol-5-yl]quinazolin-2-yl]carbamate;tert-butyl N-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]-N-[8-ethyl-6-(2-methyl-5-oxo-1H-pyrazol-3-yl)quinazolin-2-yl]carbamate;1-fluoro-3-(isocyanomethyl)-5-methylbenzene;2-(3-fluoro-5-methylphenyl)acetic acid;2,2,2-trifluoroacetaldehyde;hydrate.

What is the SMILES notation for N-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-(3-fluoro-5-methylphenyl)acetamide;tert-butyl N-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]-N-[8-ethyl-6-[3-[[2-(3-fluoro-5-methylphenyl)acetyl]amino]-1-methylpyrazol-5-yl]quinazolin-2-yl]carbamate;tert-butyl N-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]-N-[8-ethyl-6-(2-methyl-5-oxo-1H-pyrazol-3-yl)quinazolin-2-yl]carbamate;1-fluoro-3-(isocyanomethyl)-5-methylbenzene;2-(3-fluoro-5-methylphenyl)acetic acid;2,2,2-trifluoroacetaldehyde;hydrate?

The canonical SMILES for N-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-(3-fluoro-5-methylphenyl)acetamide;tert-butyl N-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]-N-[8-ethyl-6-[3-[[2-(3-fluoro-5-methylphenyl)acetyl]amino]-1-methylpyrazol-5-yl]quinazolin-2-yl]carbamate;tert-butyl N-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]-N-[8-ethyl-6-(2-methyl-5-oxo-1H-pyrazol-3-yl)quinazolin-2-yl]carbamate;1-fluoro-3-(isocyanomethyl)-5-methylbenzene;2-(3-fluoro-5-methylphenyl)acetic acid;2,2,2-trifluoroacetaldehyde;hydrate is CCc1cc(-c2cc(=O)[nH]n2C)cc2cnc(N(C(=O)OC(C)(C)C)C3CCC(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)CC3)nc12.CCc1cc(-c2cc(NC(=O)Cc3cc(C)cc(F)c3)nn2C)cc2cnc(N(C(=O)OC(C)(C)C)C3CCC(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)CC3)nc12.CCc1cc(-c2cc(NC(=O)Cc3cc(C)cc(F)c3)nn2C)cc2cnc(NC3CCC(N)CC3)nc12.Cc1cc(F)cc(CC(=O)O)c1.O.O=CC(F)(F)F.[C-]#[N+]Cc1cc(C)cc(F)c1.

What is the InChIKey of N-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-(3-fluoro-5-methylphenyl)acetamide;tert-butyl N-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]-N-[8-ethyl-6-[3-[[2-(3-fluoro-5-methylphenyl)acetyl]amino]-1-methylpyrazol-5-yl]quinazolin-2-yl]carbamate;tert-butyl N-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]-N-[8-ethyl-6-(2-methyl-5-oxo-1H-pyrazol-3-yl)quinazolin-2-yl]carbamate;1-fluoro-3-(isocyanomethyl)-5-methylbenzene;2-(3-fluoro-5-methylphenyl)acetic acid;2,2,2-trifluoroacetaldehyde;hydrate?

The InChIKey is YOHZDUGUIOEVPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H58FN7O7.C35H50N6O7.C29H34FN7O.C9H8FN.C9H9FO2.C2HF3O.H2O/c1-13-28-22-29(34-24-35(49-50(34)12)47-36(53)21-27-18-26(2)19-31(45)20-27)23-30-25-46-38(48-37(28)30)51(39(54)57-42(3,4)5)32-14-16-33(17-15-32)52(40(55)58-43(6,7)8)41(56)59-44(9,10)11;1-12-21-17-22(26-19-27(42)38-39(26)11)18-23-20-36-29(37-28(21)23)40(30(43)46-33(2,3)4)24-13-15-25(16-14-24)41(31(44)47-34(5,6)7)32(45)48-35(8,9)10;1-4-19-13-20(14-21-16-32-29(35-28(19)21)33-24-7-5-23(31)6-8-24)25-15-26(36-37(25)3)34-27(38)12-18-9-17(2)10-22(30)11-18;1-7-3-8(6-11-2)5-9(10)4-7;1-6-2-7(5-9(11)12)4-8(10)3-6;3-2(4,5)1-6;/h18-20,22-25,32-33H,13-17,21H2,1-12H3,(H,47,49,53);17-20,24-25H,12-16H2,1-11H3,(H,38,42);9-11,13-16,23-24H,4-8,12,31H2,1-3H3,(H,32,33,35)(H,34,36,38);3-5H,6H2,1H3;2-4H,5H2,1H3,(H,11,12);1H;1H2.

What are the key properties of N-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-(3-fluoro-5-methylphenyl)acetamide;tert-butyl N-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]-N-[8-ethyl-6-[3-[[2-(3-fluoro-5-methylphenyl)acetyl]amino]-1-methylpyrazol-5-yl]quinazolin-2-yl]carbamate;tert-butyl N-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]-N-[8-ethyl-6-(2-methyl-5-oxo-1H-pyrazol-3-yl)quinazolin-2-yl]carbamate;1-fluoro-3-(isocyanomethyl)-5-methylbenzene;2-(3-fluoro-5-methylphenyl)acetic acid;2,2,2-trifluoroacetaldehyde;hydrate?

N-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-(3-fluoro-5-methylphenyl)acetamide;tert-butyl N-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]-N-[8-ethyl-6-[3-[[2-(3-fluoro-5-methylphenyl)acetyl]amino]-1-methylpyrazol-5-yl]quinazolin-2-yl]carbamate;tert-butyl N-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]-N-[8-ethyl-6-(2-methyl-5-oxo-1H-pyrazol-3-yl)quinazolin-2-yl]carbamate;1-fluoro-3-(isocyanomethyl)-5-methylbenzene;2-(3-fluoro-5-methylphenyl)acetic acid;2,2,2-trifluoroacetaldehyde;hydrate has a molecular weight of 2431.82 g/mol, XLogP of 25.70, 23 rotatable bonds, 6 hydrogen bond donors, and 30 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-fluoro-5-methylphenyl)acetamide;tert-butyl N-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]-N-[8-ethyl-6-[3-[[2-(3-fluoro-5-methylphenyl)acetyl]amino]-1-methylpyrazol-5-yl]quinazolin-2-yl]carbamate;tert-butyl N-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]-N-[8-ethyl-6-(2-methyl-5-oxo-1H-pyrazol-3-yl)quinazolin-2-yl]carbamate;1-fluoro-3-(isocyanomethyl)-5-methylbenzene;2-(3-fluoro-5-methylphenyl)acetic acid;2,2,2-trifluoroacetaldehyde;hydrate is sourced from PubChem (CID 161238331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).