lithium;N-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[4-pentoxy-3-(trifluoromethyl)phenyl]acetamide;tert-butyl N-[6-(3-amino-1-methylpyrazol-5-yl)-8-ethylquinazolin-2-yl]-N-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]carbamate;tert-butyl N-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]-N-[8-ethyl-6-[1-methyl-3-[[2-[4-pentoxy-3-(trifluoromethyl)phenyl]acetyl]amino]pyrazol-5-yl]quinazolin-2-yl]carbamate;methyl 2-[4-hydroxy-3-(trifluoromethyl)phenyl]acetate;methyl 2-[4-pentoxy-3-(trifluoromethyl)phenyl]acetate;pentan-1-ol;2-[4-pentoxy-3-(trifluoromethyl)phenyl]acetic acid;hydroxide;hydrate

C162H219F15LiN21O28 — CID 158821084

About lithium;N-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[4-pentoxy-3-(trifluoromethyl)phenyl]acetamide;tert-butyl N-[6-(3-amino-1-methylpyrazol-5-yl)-8-ethylquinazolin-2-yl]-N-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]carbamate;tert-butyl N-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]-N-[8-ethyl-6-[1-methyl-3-[[2-[4-pentoxy-3-(trifluoromethyl)phenyl]acetyl]amino]pyrazol-5-yl]quinazolin-2-yl]carbamate;methyl 2-[4-hydroxy-3-(trifluoromethyl)phenyl]acetate;methyl 2-[4-pentoxy-3-(trifluoromethyl)phenyl]acetate;pentan-1-ol;2-[4-pentoxy-3-(trifluoromethyl)phenyl]acetic acid;hydroxide;hydrate

lithium;N-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[4-pentoxy-3-(trifluoromethyl)phenyl]acetamide;tert-butyl N-[6-(3-amino-1-methylpyrazol-5-yl)-8-ethylquinazolin-2-yl]-N-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]carbamate;tert-butyl N-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]-N-[8-ethyl-6-[1-methyl-3-[[2-[4-pentoxy-3-(trifluoromethyl)phenyl]acetyl]amino]pyrazol-5-yl]quinazolin-2-yl]carbamate;methyl 2-[4-hydroxy-3-(trifluoromethyl)phenyl]acetate;methyl 2-[4-pentoxy-3-(trifluoromethyl)phenyl]acetate;pentan-1-ol;2-[4-pentoxy-3-(trifluoromethyl)phenyl]acetic acid;hydroxide;hydrate (PubChem CID 158821084) has the molecular formula C162H219F15LiN21O28 and a molecular weight of 3200.56 g/mol. Its IUPAC name is lithium;N-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[4-pentoxy-3-(trifluoromethyl)phenyl]acetamide;tert-butyl N-[6-(3-amino-1-methylpyrazol-5-yl)-8-ethylquinazolin-2-yl]-N-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]carbamate;tert-butyl N-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]-N-[8-ethyl-6-[1-methyl-3-[[2-[4-pentoxy-3-(trifluoromethyl)phenyl]acetyl]amino]pyrazol-5-yl]quinazolin-2-yl]carbamate;methyl 2-[4-hydroxy-3-(trifluoromethyl)phenyl]acetate;methyl 2-[4-pentoxy-3-(trifluoromethyl)phenyl]acetate;pentan-1-ol;2-[4-pentoxy-3-(trifluoromethyl)phenyl]acetic acid;hydroxide;hydrate.

Molecular Properties

• Compound Name: lithium;N-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[4-pentoxy-3-(trifluoromethyl)phenyl]acetamide;tert-butyl N-[6-(3-amino-1-methylpyrazol-5-yl)-8-ethylquinazolin-2-yl]-N-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]carbamate;tert-butyl N-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]-N-[8-ethyl-6-[1-methyl-3-[[2-[4-pentoxy-3-(trifluoromethyl)phenyl]acetyl]amino]pyrazol-5-yl]quinazolin-2-yl]carbamate;methyl 2-[4-hydroxy-3-(trifluoromethyl)phenyl]acetate;methyl 2-[4-pentoxy-3-(trifluoromethyl)phenyl]acetate;pentan-1-ol;2-[4-pentoxy-3-(trifluoromethyl)phenyl]acetic acid;hydroxide;hydrate
• PubChem CID: 158821084
• Molecular Formula: C162H219F15LiN21O28
• Molecular Weight: 3200.56 g/mol
• Exact Mass: 3198.63
• IUPAC Name: lithium;N-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[4-pentoxy-3-(trifluoromethyl)phenyl]acetamide;tert-butyl N-[6-(3-amino-1-methylpyrazol-5-yl)-8-ethylquinazolin-2-yl]-N-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]carbamate;tert-butyl N-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]-N-[8-ethyl-6-[1-methyl-3-[[2-[4-pentoxy-3-(trifluoromethyl)phenyl]acetyl]amino]pyrazol-5-yl]quinazolin-2-yl]carbamate;methyl 2-[4-hydroxy-3-(trifluoromethyl)phenyl]acetate;methyl 2-[4-pentoxy-3-(trifluoromethyl)phenyl]acetate;pentan-1-ol;2-[4-pentoxy-3-(trifluoromethyl)phenyl]acetic acid;hydroxide;hydrate
• SMILES: CCCCCO.CCCCCOc1ccc(CC(=O)Nc2cc(-c3cc(CC)c4nc(N(C(=O)OC(C)(C)C)C5CCC(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)CC5)ncc4c3)n(C)n2)cc1C(F)(F)F.CCCCCOc1ccc(CC(=O)Nc2cc(-c3cc(CC)c4nc(NC5CCC(N)CC5)ncc4c3)n(C)n2)cc1C(F)(F)F.CCCCCOc1ccc(CC(=O)O)cc1C(F)(F)F.CCCCCOc1ccc(CC(=O)OC)cc1C(F)(F)F.CCc1cc(-c2cc(N)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.COC(=O)Cc1ccc(O)c(C(F)(F)F)c1.O.[Li+].[OH-]
• InChI: InChI=1S/C49H66F3N7O8.C35H51N7O6.C34H42F3N7O2.C15H19F3O3.C14H17F3O3.C10H9F3O3.C5H12O.Li.2H2O/c1-13-15-16-23-64-38-22-17-30(24-36(38)49(50,51)52)25-40(60)54-39-28-37(57(12)56-39)32-26-31(14-2)41-33(27-32)29-53-42(55-41)58(43(61)65-46(3,4)5)34-18-20-35(21-19-34)59(44(62)66-47(6,7)8)45(63)67-48(9,10)11;1-12-21-17-22(26-19-27(36)39-40(26)11)18-23-20-37-29(38-28(21)23)41(30(43)46-33(2,3)4)24-13-15-25(16-14-24)42(31(44)47-34(5,6)7)32(45)48-35(8,9)10;1-4-6-7-14-46-29-13-8-21(15-27(29)34(35,36)37)16-31(45)41-30-19-28(44(3)43-30)23-17-22(5-2)32-24(18-23)20-39-33(42-32)40-26-11-9-25(38)10-12-26;1-3-4-5-8-21-13-7-6-11(10-14(19)20-2)9-12(13)15(16,17)18;1-2-3-4-7-20-12-6-5-10(9-13(18)19)8-11(12)14(15,16)17;1-16-9(15)5-6-2-3-8(14)7(4-6)10(11,12)13;1-2-3-4-5-6;;;/h17,22,24,26-29,34-35H,13-16,18-21,23,25H2,1-12H3,(H,54,56,60);17-20,24-25H,12-16H2,1-11H3,(H2,36,39);8,13,15,17-20,25-26H,4-7,9-12,14,16,38H2,1-3H3,(H,39,40,42)(H,41,43,45);6-7,9H,3-5,8,10H2,1-2H3;5-6,8H,2-4,7,9H2,1H3,(H,18,19);2-4,14H,5H2,1H3;6H,2-5H2,1H3;;2*1H2/q;;;;;;;+1;;/p-1
• InChIKey: ZUCSVTGJHJGRMT-UHFFFAOYSA-M
• XLogP: 33.22
• TPSA: 652.61 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 41
• Rotatable Bonds: 49
• Heavy Atoms: 227
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3200.56
LogP ≤ 5	33.22
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	41

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of lithium;N-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[4-pentoxy-3-(trifluoromethyl)phenyl]acetamide;tert-butyl N-[6-(3-amino-1-methylpyrazol-5-yl)-8-ethylquinazolin-2-yl]-N-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]carbamate;tert-butyl N-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]-N-[8-ethyl-6-[1-methyl-3-[[2-[4-pentoxy-3-(trifluoromethyl)phenyl]acetyl]amino]pyrazol-5-yl]quinazolin-2-yl]carbamate;methyl 2-[4-hydroxy-3-(trifluoromethyl)phenyl]acetate;methyl 2-[4-pentoxy-3-(trifluoromethyl)phenyl]acetate;pentan-1-ol;2-[4-pentoxy-3-(trifluoromethyl)phenyl]acetic acid;hydroxide;hydrate?

The IUPAC name of lithium;N-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[4-pentoxy-3-(trifluoromethyl)phenyl]acetamide;tert-butyl N-[6-(3-amino-1-methylpyrazol-5-yl)-8-ethylquinazolin-2-yl]-N-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]carbamate;tert-butyl N-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]-N-[8-ethyl-6-[1-methyl-3-[[2-[4-pentoxy-3-(trifluoromethyl)phenyl]acetyl]amino]pyrazol-5-yl]quinazolin-2-yl]carbamate;methyl 2-[4-hydroxy-3-(trifluoromethyl)phenyl]acetate;methyl 2-[4-pentoxy-3-(trifluoromethyl)phenyl]acetate;pentan-1-ol;2-[4-pentoxy-3-(trifluoromethyl)phenyl]acetic acid;hydroxide;hydrate (CID 158821084) is lithium;N-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[4-pentoxy-3-(trifluoromethyl)phenyl]acetamide;tert-butyl N-[6-(3-amino-1-methylpyrazol-5-yl)-8-ethylquinazolin-2-yl]-N-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]carbamate;tert-butyl N-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]-N-[8-ethyl-6-[1-methyl-3-[[2-[4-pentoxy-3-(trifluoromethyl)phenyl]acetyl]amino]pyrazol-5-yl]quinazolin-2-yl]carbamate;methyl 2-[4-hydroxy-3-(trifluoromethyl)phenyl]acetate;methyl 2-[4-pentoxy-3-(trifluoromethyl)phenyl]acetate;pentan-1-ol;2-[4-pentoxy-3-(trifluoromethyl)phenyl]acetic acid;hydroxide;hydrate.

What is the SMILES notation for lithium;N-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[4-pentoxy-3-(trifluoromethyl)phenyl]acetamide;tert-butyl N-[6-(3-amino-1-methylpyrazol-5-yl)-8-ethylquinazolin-2-yl]-N-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]carbamate;tert-butyl N-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]-N-[8-ethyl-6-[1-methyl-3-[[2-[4-pentoxy-3-(trifluoromethyl)phenyl]acetyl]amino]pyrazol-5-yl]quinazolin-2-yl]carbamate;methyl 2-[4-hydroxy-3-(trifluoromethyl)phenyl]acetate;methyl 2-[4-pentoxy-3-(trifluoromethyl)phenyl]acetate;pentan-1-ol;2-[4-pentoxy-3-(trifluoromethyl)phenyl]acetic acid;hydroxide;hydrate?

The canonical SMILES for lithium;N-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[4-pentoxy-3-(trifluoromethyl)phenyl]acetamide;tert-butyl N-[6-(3-amino-1-methylpyrazol-5-yl)-8-ethylquinazolin-2-yl]-N-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]carbamate;tert-butyl N-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]-N-[8-ethyl-6-[1-methyl-3-[[2-[4-pentoxy-3-(trifluoromethyl)phenyl]acetyl]amino]pyrazol-5-yl]quinazolin-2-yl]carbamate;methyl 2-[4-hydroxy-3-(trifluoromethyl)phenyl]acetate;methyl 2-[4-pentoxy-3-(trifluoromethyl)phenyl]acetate;pentan-1-ol;2-[4-pentoxy-3-(trifluoromethyl)phenyl]acetic acid;hydroxide;hydrate is CCCCCO.CCCCCOc1ccc(CC(=O)Nc2cc(-c3cc(CC)c4nc(N(C(=O)OC(C)(C)C)C5CCC(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)CC5)ncc4c3)n(C)n2)cc1C(F)(F)F.CCCCCOc1ccc(CC(=O)Nc2cc(-c3cc(CC)c4nc(NC5CCC(N)CC5)ncc4c3)n(C)n2)cc1C(F)(F)F.CCCCCOc1ccc(CC(=O)O)cc1C(F)(F)F.CCCCCOc1ccc(CC(=O)OC)cc1C(F)(F)F.CCc1cc(-c2cc(N)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.COC(=O)Cc1ccc(O)c(C(F)(F)F)c1.O.[Li+].[OH-].

What is the InChIKey of lithium;N-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[4-pentoxy-3-(trifluoromethyl)phenyl]acetamide;tert-butyl N-[6-(3-amino-1-methylpyrazol-5-yl)-8-ethylquinazolin-2-yl]-N-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]carbamate;tert-butyl N-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]-N-[8-ethyl-6-[1-methyl-3-[[2-[4-pentoxy-3-(trifluoromethyl)phenyl]acetyl]amino]pyrazol-5-yl]quinazolin-2-yl]carbamate;methyl 2-[4-hydroxy-3-(trifluoromethyl)phenyl]acetate;methyl 2-[4-pentoxy-3-(trifluoromethyl)phenyl]acetate;pentan-1-ol;2-[4-pentoxy-3-(trifluoromethyl)phenyl]acetic acid;hydroxide;hydrate?

The InChIKey is ZUCSVTGJHJGRMT-UHFFFAOYSA-M. The full InChI is InChI=1S/C49H66F3N7O8.C35H51N7O6.C34H42F3N7O2.C15H19F3O3.C14H17F3O3.C10H9F3O3.C5H12O.Li.2H2O/c1-13-15-16-23-64-38-22-17-30(24-36(38)49(50,51)52)25-40(60)54-39-28-37(57(12)56-39)32-26-31(14-2)41-33(27-32)29-53-42(55-41)58(43(61)65-46(3,4)5)34-18-20-35(21-19-34)59(44(62)66-47(6,7)8)45(63)67-48(9,10)11;1-12-21-17-22(26-19-27(36)39-40(26)11)18-23-20-37-29(38-28(21)23)41(30(43)46-33(2,3)4)24-13-15-25(16-14-24)42(31(44)47-34(5,6)7)32(45)48-35(8,9)10;1-4-6-7-14-46-29-13-8-21(15-27(29)34(35,36)37)16-31(45)41-30-19-28(44(3)43-30)23-17-22(5-2)32-24(18-23)20-39-33(42-32)40-26-11-9-25(38)10-12-26;1-3-4-5-8-21-13-7-6-11(10-14(19)20-2)9-12(13)15(16,17)18;1-2-3-4-7-20-12-6-5-10(9-13(18)19)8-11(12)14(15,16)17;1-16-9(15)5-6-2-3-8(14)7(4-6)10(11,12)13;1-2-3-4-5-6;;;/h17,22,24,26-29,34-35H,13-16,18-21,23,25H2,1-12H3,(H,54,56,60);17-20,24-25H,12-16H2,1-11H3,(H2,36,39);8,13,15,17-20,25-26H,4-7,9-12,14,16,38H2,1-3H3,(H,39,40,42)(H,41,43,45);6-7,9H,3-5,8,10H2,1-2H3;5-6,8H,2-4,7,9H2,1H3,(H,18,19);2-4,14H,5H2,1H3;6H,2-5H2,1H3;;2*1H2/q;;;;;;;+1;;/p-1.

What are the key properties of lithium;N-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[4-pentoxy-3-(trifluoromethyl)phenyl]acetamide;tert-butyl N-[6-(3-amino-1-methylpyrazol-5-yl)-8-ethylquinazolin-2-yl]-N-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]carbamate;tert-butyl N-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]-N-[8-ethyl-6-[1-methyl-3-[[2-[4-pentoxy-3-(trifluoromethyl)phenyl]acetyl]amino]pyrazol-5-yl]quinazolin-2-yl]carbamate;methyl 2-[4-hydroxy-3-(trifluoromethyl)phenyl]acetate;methyl 2-[4-pentoxy-3-(trifluoromethyl)phenyl]acetate;pentan-1-ol;2-[4-pentoxy-3-(trifluoromethyl)phenyl]acetic acid;hydroxide;hydrate?

lithium;N-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[4-pentoxy-3-(trifluoromethyl)phenyl]acetamide;tert-butyl N-[6-(3-amino-1-methylpyrazol-5-yl)-8-ethylquinazolin-2-yl]-N-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]carbamate;tert-butyl N-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]-N-[8-ethyl-6-[1-methyl-3-[[2-[4-pentoxy-3-(trifluoromethyl)phenyl]acetyl]amino]pyrazol-5-yl]quinazolin-2-yl]carbamate;methyl 2-[4-hydroxy-3-(trifluoromethyl)phenyl]acetate;methyl 2-[4-pentoxy-3-(trifluoromethyl)phenyl]acetate;pentan-1-ol;2-[4-pentoxy-3-(trifluoromethyl)phenyl]acetic acid;hydroxide;hydrate has a molecular weight of 3200.56 g/mol, XLogP of 33.22, 49 rotatable bonds, 8 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for lithium;N-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[4-pentoxy-3-(trifluoromethyl)phenyl]acetamide;tert-butyl N-[6-(3-amino-1-methylpyrazol-5-yl)-8-ethylquinazolin-2-yl]-N-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]carbamate;tert-butyl N-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]-N-[8-ethyl-6-[1-methyl-3-[[2-[4-pentoxy-3-(trifluoromethyl)phenyl]acetyl]amino]pyrazol-5-yl]quinazolin-2-yl]carbamate;methyl 2-[4-hydroxy-3-(trifluoromethyl)phenyl]acetate;methyl 2-[4-pentoxy-3-(trifluoromethyl)phenyl]acetate;pentan-1-ol;2-[4-pentoxy-3-(trifluoromethyl)phenyl]acetic acid;hydroxide;hydrate is sourced from PubChem (CID 158821084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).