N-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[3-(trifluoromethyl)phenyl]propanamide;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-[3-(trifluoromethyl)phenyl]propanoylamino]pyrazol-5-yl]quinazolin-2-yl]carbamate;iodomethane;2-(3-methylphenyl)acetic acid;2-(3-methylphenyl)propanoic acid

C130H168F6IN21O18 — CID 160525559

About N-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[3-(trifluoromethyl)phenyl]propanamide;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-[3-(trifluoromethyl)phenyl]propanoylamino]pyrazol-5-yl]quinazolin-2-yl]carbamate;iodomethane;2-(3-methylphenyl)acetic acid;2-(3-methylphenyl)propanoic acid

N-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[3-(trifluoromethyl)phenyl]propanamide;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-[3-(trifluoromethyl)phenyl]propanoylamino]pyrazol-5-yl]quinazolin-2-yl]carbamate;iodomethane;2-(3-methylphenyl)acetic acid;2-(3-methylphenyl)propanoic acid (PubChem CID 160525559) has the molecular formula C130H168F6IN21O18 and a molecular weight of 2553.79 g/mol. Its IUPAC name is N-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[3-(trifluoromethyl)phenyl]propanamide;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-[3-(trifluoromethyl)phenyl]propanoylamino]pyrazol-5-yl]quinazolin-2-yl]carbamate;iodomethane;2-(3-methylphenyl)acetic acid;2-(3-methylphenyl)propanoic acid.

Molecular Properties

• Compound Name: N-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[3-(trifluoromethyl)phenyl]propanamide;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-[3-(trifluoromethyl)phenyl]propanoylamino]pyrazol-5-yl]quinazolin-2-yl]carbamate;iodomethane;2-(3-methylphenyl)acetic acid;2-(3-methylphenyl)propanoic acid
• PubChem CID: 160525559
• Molecular Formula: C130H168F6IN21O18
• Molecular Weight: 2553.79 g/mol
• Exact Mass: 2552.18
• IUPAC Name: N-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[3-(trifluoromethyl)phenyl]propanamide;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-[3-(trifluoromethyl)phenyl]propanoylamino]pyrazol-5-yl]quinazolin-2-yl]carbamate;iodomethane;2-(3-methylphenyl)acetic acid;2-(3-methylphenyl)propanoic acid
• SMILES: 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.CCc1cc(-c2cc(NC(=O)C(C)c3cccc(C(F)(F)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)C(C)c3cccc(C(F)(F)F)c3)nn2C)cc2cnc(NC3CCC(N)CC3)nc12.CI.Cc1cccc(C(C)C(=O)O)c1.Cc1cccc(CC(=O)O)c1
• InChI: InChI=1S/C45H58F3N7O7.C35H51N7O6.C30H34F3N7O.C10H12O2.C9H10O2.CH3I/c1-13-27-21-29(34-24-35(52-53(34)12)50-37(56)26(2)28-15-14-16-31(23-28)45(46,47)48)22-30-25-49-38(51-36(27)30)54(39(57)60-42(3,4)5)32-17-19-33(20-18-32)55(40(58)61-43(6,7)8)41(59)62-44(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;1-4-18-12-20(13-21-16-35-29(38-27(18)21)36-24-10-8-23(34)9-11-24)25-15-26(39-40(25)3)37-28(41)17(2)19-6-5-7-22(14-19)30(31,32)33;1-7-4-3-5-9(6-7)8(2)10(11)12;1-7-3-2-4-8(5-7)6-9(10)11;1-2/h14-16,21-26,32-33H,13,17-20H2,1-12H3,(H,50,52,56);17-20,24-25H,12-16H2,1-11H3,(H2,36,39);5-7,12-17,23-24H,4,8-11,34H2,1-3H3,(H,35,36,38)(H,37,39,41);3-6,8H,1-2H3,(H,11,12);2-5H,6H2,1H3,(H,10,11);1H3
• InChIKey: QUVMSTXIFSJONF-UHFFFAOYSA-N
• XLogP: 28.87
• TPSA: 498.43 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 31
• Rotatable Bonds: 24
• Heavy Atoms: 176
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2553.79
LogP ≤ 5	28.87
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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-(trifluoromethyl)phenyl]propanamide;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-[3-(trifluoromethyl)phenyl]propanoylamino]pyrazol-5-yl]quinazolin-2-yl]carbamate;iodomethane;2-(3-methylphenyl)acetic acid;2-(3-methylphenyl)propanoic acid?

The IUPAC name of N-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[3-(trifluoromethyl)phenyl]propanamide;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-[3-(trifluoromethyl)phenyl]propanoylamino]pyrazol-5-yl]quinazolin-2-yl]carbamate;iodomethane;2-(3-methylphenyl)acetic acid;2-(3-methylphenyl)propanoic acid (CID 160525559) is N-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[3-(trifluoromethyl)phenyl]propanamide;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-[3-(trifluoromethyl)phenyl]propanoylamino]pyrazol-5-yl]quinazolin-2-yl]carbamate;iodomethane;2-(3-methylphenyl)acetic acid;2-(3-methylphenyl)propanoic acid.

What is the SMILES notation for N-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[3-(trifluoromethyl)phenyl]propanamide;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-[3-(trifluoromethyl)phenyl]propanoylamino]pyrazol-5-yl]quinazolin-2-yl]carbamate;iodomethane;2-(3-methylphenyl)acetic acid;2-(3-methylphenyl)propanoic acid?

The canonical SMILES for N-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[3-(trifluoromethyl)phenyl]propanamide;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-[3-(trifluoromethyl)phenyl]propanoylamino]pyrazol-5-yl]quinazolin-2-yl]carbamate;iodomethane;2-(3-methylphenyl)acetic acid;2-(3-methylphenyl)propanoic acid is 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.CCc1cc(-c2cc(NC(=O)C(C)c3cccc(C(F)(F)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)C(C)c3cccc(C(F)(F)F)c3)nn2C)cc2cnc(NC3CCC(N)CC3)nc12.CI.Cc1cccc(C(C)C(=O)O)c1.Cc1cccc(CC(=O)O)c1.

What is the InChIKey of N-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[3-(trifluoromethyl)phenyl]propanamide;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-[3-(trifluoromethyl)phenyl]propanoylamino]pyrazol-5-yl]quinazolin-2-yl]carbamate;iodomethane;2-(3-methylphenyl)acetic acid;2-(3-methylphenyl)propanoic acid?

The InChIKey is QUVMSTXIFSJONF-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H58F3N7O7.C35H51N7O6.C30H34F3N7O.C10H12O2.C9H10O2.CH3I/c1-13-27-21-29(34-24-35(52-53(34)12)50-37(56)26(2)28-15-14-16-31(23-28)45(46,47)48)22-30-25-49-38(51-36(27)30)54(39(57)60-42(3,4)5)32-17-19-33(20-18-32)55(40(58)61-43(6,7)8)41(59)62-44(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;1-4-18-12-20(13-21-16-35-29(38-27(18)21)36-24-10-8-23(34)9-11-24)25-15-26(39-40(25)3)37-28(41)17(2)19-6-5-7-22(14-19)30(31,32)33;1-7-4-3-5-9(6-7)8(2)10(11)12;1-7-3-2-4-8(5-7)6-9(10)11;1-2/h14-16,21-26,32-33H,13,17-20H2,1-12H3,(H,50,52,56);17-20,24-25H,12-16H2,1-11H3,(H2,36,39);5-7,12-17,23-24H,4,8-11,34H2,1-3H3,(H,35,36,38)(H,37,39,41);3-6,8H,1-2H3,(H,11,12);2-5H,6H2,1H3,(H,10,11);1H3.

What are the key properties of N-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[3-(trifluoromethyl)phenyl]propanamide;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-[3-(trifluoromethyl)phenyl]propanoylamino]pyrazol-5-yl]quinazolin-2-yl]carbamate;iodomethane;2-(3-methylphenyl)acetic acid;2-(3-methylphenyl)propanoic acid?

N-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[3-(trifluoromethyl)phenyl]propanamide;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-[3-(trifluoromethyl)phenyl]propanoylamino]pyrazol-5-yl]quinazolin-2-yl]carbamate;iodomethane;2-(3-methylphenyl)acetic acid;2-(3-methylphenyl)propanoic acid has a molecular weight of 2553.79 g/mol, XLogP of 28.87, 24 rotatable bonds, 7 hydrogen bond donors, and 31 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-(trifluoromethyl)phenyl]propanamide;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-[3-(trifluoromethyl)phenyl]propanoylamino]pyrazol-5-yl]quinazolin-2-yl]carbamate;iodomethane;2-(3-methylphenyl)acetic acid;2-(3-methylphenyl)propanoic acid is sourced from PubChem (CID 160525559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).