N-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[2-methyl-5-(trifluoromethyl)phenyl]acetamide;5-bromo-1-methylpyrazol-3-amine;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-(6-bromo-8-ethylquinazolin-2-yl)carbamate;tert-butyl N-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]-N-[8-ethyl-6-[1-methyl-3-[[2-[2-methyl-5-(trifluoromethyl)phenyl]acetyl]amino]pyrazol-5-yl]quinazolin-2-yl]carbamate;tert-butyl N-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]-N-[8-ethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-2-yl]carbamate;tert-butyl N-[4-[(6-bromo-8-ethylquinazolin-2-yl)amino]cyclohexyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;2-[5-methyl-2-(trifluoromethyl)phenyl]acetic acid;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

C235H331B3Br3F9N36O41 — CID 161476857

IUPACN-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[2-methyl-5-(trifluoromethyl)phenyl]acetamide;5-bromo-1-methylpyrazol-3-amine;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-(6-bromo-8-ethylquinazolin-2-yl)carbamate;tert-butyl N-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]-N-[8-ethyl-6-[1-methyl-3-[[2-[2-methyl-5-(trifluoromethyl)phenyl]acetyl]amino]pyrazol-5-yl]quinazolin-2-yl]carbamate;tert-butyl N-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]-N-[8-ethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-2-yl]carbamate;tert-butyl N-[4-[(6-bromo-8-ethylquinazolin-2-yl)amino]cyclohexyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;2-[5-methyl-2-(trifluoromethyl)phenyl]acetic acid;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
SMILESCC(C)(C)OC(=O)OC(=O)OC(C)(C)C.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.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)Cc3cc(C(F)(F)F)ccc3C)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(F)(F)F)ccc3C)nn2C)cc2cnc(NC3CCC(N)CC3)nc12.CCc1cc(B2OC(C)(C)C(C)(C)O2)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(Br)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(Br)cc2cnc(NC3CCC(NC(=O)OC(C)(C)C)CC3)nc12.Cc1ccc(C(F)(F)F)c(CC(=O)O)c1.Cn1nc(N)cc1Br
InChIInChI=1S/C45H58F3N7O7.C37H57BN4O8.C35H51N7O6.C31H45BrN4O6.C30H34F3N7O.C21H29BrN4O2.C12H24B2O4.C10H9F3O2.C10H18O5.C4H6BrN3/c1-13-27-20-29(34-24-35(52-53(34)12)50-36(56)23-28-22-31(45(46,47)48)15-14-26(28)2)21-30-25-49-38(51-37(27)30)54(39(57)60-42(3,4)5)32-16-18-33(19-17-32)55(40(58)61-43(6,7)8)41(59)62-44(9,10)11;1-15-23-20-25(38-49-36(11,12)37(13,14)50-38)21-24-22-39-29(40-28(23)24)41(30(43)46-33(2,3)4)26-16-18-27(19-17-26)42(31(44)47-34(5,6)7)32(45)48-35(8,9)10;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;1-11-19-16-21(32)17-20-18-33-25(34-24(19)20)35(26(37)40-29(2,3)4)22-12-14-23(15-13-22)36(27(38)41-30(5,6)7)28(39)42-31(8,9)10;1-4-18-11-20(12-21-16-35-29(38-28(18)21)36-24-9-7-23(34)8-10-24)25-15-26(39-40(25)3)37-27(41)14-19-13-22(30(31,32)33)6-5-17(19)2;1-5-13-10-15(22)11-14-12-23-19(26-18(13)14)24-16-6-8-17(9-7-16)25-20(27)28-21(2,3)4;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-6-2-3-8(10(11,12)13)7(4-6)5-9(14)15;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;1-8-3(5)2-4(6)7-8/h14-15,20-22,24-25,32-33H,13,16-19,23H2,1-12H3,(H,50,52,56);20-22,26-27H,15-19H2,1-14H3;17-20,24-25H,12-16H2,1-11H3,(H2,36,39);16-18,22-23H,11-15H2,1-10H3;5-6,11-13,15-16,23-24H,4,7-10,14,34H2,1-3H3,(H,35,36,38)(H,37,39,41);10-12,16-17H,5-9H2,1-4H3,(H,25,27)(H,23,24,26);1-8H3;2-4H,5H2,1H3,(H,14,15);1-6H3;2H,1H3,(H2,6,7)
InChIKeyWDVFTCKJDQTIHY-UHFFFAOYSA-N
MW4759.57 g/mol
LogP53.14
Rot. Bonds36

About N-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[2-methyl-5-(trifluoromethyl)phenyl]acetamide;5-bromo-1-methylpyrazol-3-amine;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-(6-bromo-8-ethylquinazolin-2-yl)carbamate;tert-butyl N-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]-N-[8-ethyl-6-[1-methyl-3-[[2-[2-methyl-5-(trifluoromethyl)phenyl]acetyl]amino]pyrazol-5-yl]quinazolin-2-yl]carbamate;tert-butyl N-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]-N-[8-ethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-2-yl]carbamate;tert-butyl N-[4-[(6-bromo-8-ethylquinazolin-2-yl)amino]cyclohexyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;2-[5-methyl-2-(trifluoromethyl)phenyl]acetic acid;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

N-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[2-methyl-5-(trifluoromethyl)phenyl]acetamide;5-bromo-1-methylpyrazol-3-amine;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-(6-bromo-8-ethylquinazolin-2-yl)carbamate;tert-butyl N-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]-N-[8-ethyl-6-[1-methyl-3-[[2-[2-methyl-5-(trifluoromethyl)phenyl]acetyl]amino]pyrazol-5-yl]quinazolin-2-yl]carbamate;tert-butyl N-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]-N-[8-ethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-2-yl]carbamate;tert-butyl N-[4-[(6-bromo-8-ethylquinazolin-2-yl)amino]cyclohexyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;2-[5-methyl-2-(trifluoromethyl)phenyl]acetic acid;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 161476857) has the molecular formula C235H331B3Br3F9N36O41 and a molecular weight of 4759.57 g/mol. Its IUPAC name is N-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[2-methyl-5-(trifluoromethyl)phenyl]acetamide;5-bromo-1-methylpyrazol-3-amine;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-(6-bromo-8-ethylquinazolin-2-yl)carbamate;tert-butyl N-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]-N-[8-ethyl-6-[1-methyl-3-[[2-[2-methyl-5-(trifluoromethyl)phenyl]acetyl]amino]pyrazol-5-yl]quinazolin-2-yl]carbamate;tert-butyl N-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]-N-[8-ethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-2-yl]carbamate;tert-butyl N-[4-[(6-bromo-8-ethylquinazolin-2-yl)amino]cyclohexyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;2-[5-methyl-2-(trifluoromethyl)phenyl]acetic acid;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

Molecular Properties

Compound NameN-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[2-methyl-5-(trifluoromethyl)phenyl]acetamide;5-bromo-1-methylpyrazol-3-amine;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-(6-bromo-8-ethylquinazolin-2-yl)carbamate;tert-butyl N-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]-N-[8-ethyl-6-[1-methyl-3-[[2-[2-methyl-5-(trifluoromethyl)phenyl]acetyl]amino]pyrazol-5-yl]quinazolin-2-yl]carbamate;tert-butyl N-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]-N-[8-ethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-2-yl]carbamate;tert-butyl N-[4-[(6-bromo-8-ethylquinazolin-2-yl)amino]cyclohexyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;2-[5-methyl-2-(trifluoromethyl)phenyl]acetic acid;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
PubChem CID161476857
Molecular FormulaC235H331B3Br3F9N36O41
Molecular Weight4759.57 g/mol
Exact Mass4754.26
IUPAC NameN-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[2-methyl-5-(trifluoromethyl)phenyl]acetamide;5-bromo-1-methylpyrazol-3-amine;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-(6-bromo-8-ethylquinazolin-2-yl)carbamate;tert-butyl N-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]-N-[8-ethyl-6-[1-methyl-3-[[2-[2-methyl-5-(trifluoromethyl)phenyl]acetyl]amino]pyrazol-5-yl]quinazolin-2-yl]carbamate;tert-butyl N-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]-N-[8-ethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-2-yl]carbamate;tert-butyl N-[4-[(6-bromo-8-ethylquinazolin-2-yl)amino]cyclohexyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;2-[5-methyl-2-(trifluoromethyl)phenyl]acetic acid;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
SMILESCC(C)(C)OC(=O)OC(=O)OC(C)(C)C.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.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)Cc3cc(C(F)(F)F)ccc3C)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(F)(F)F)ccc3C)nn2C)cc2cnc(NC3CCC(N)CC3)nc12.CCc1cc(B2OC(C)(C)C(C)(C)O2)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(Br)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(Br)cc2cnc(NC3CCC(NC(=O)OC(C)(C)C)CC3)nc12.Cc1ccc(C(F)(F)F)c(CC(=O)O)c1.Cn1nc(N)cc1Br
InChIInChI=1S/C45H58F3N7O7.C37H57BN4O8.C35H51N7O6.C31H45BrN4O6.C30H34F3N7O.C21H29BrN4O2.C12H24B2O4.C10H9F3O2.C10H18O5.C4H6BrN3/c1-13-27-20-29(34-24-35(52-53(34)12)50-36(56)23-28-22-31(45(46,47)48)15-14-26(28)2)21-30-25-49-38(51-37(27)30)54(39(57)60-42(3,4)5)32-16-18-33(19-17-32)55(40(58)61-43(6,7)8)41(59)62-44(9,10)11;1-15-23-20-25(38-49-36(11,12)37(13,14)50-38)21-24-22-39-29(40-28(23)24)41(30(43)46-33(2,3)4)26-16-18-27(19-17-26)42(31(44)47-34(5,6)7)32(45)48-35(8,9)10;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;1-11-19-16-21(32)17-20-18-33-25(34-24(19)20)35(26(37)40-29(2,3)4)22-12-14-23(15-13-22)36(27(38)41-30(5,6)7)28(39)42-31(8,9)10;1-4-18-11-20(12-21-16-35-29(38-28(18)21)36-24-9-7-23(34)8-10-24)25-15-26(39-40(25)3)37-27(41)14-19-13-22(30(31,32)33)6-5-17(19)2;1-5-13-10-15(22)11-14-12-23-19(26-18(13)14)24-16-6-8-17(9-7-16)25-20(27)28-21(2,3)4;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-6-2-3-8(10(11,12)13)7(4-6)5-9(14)15;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;1-8-3(5)2-4(6)7-8/h14-15,20-22,24-25,32-33H,13,16-19,23H2,1-12H3,(H,50,52,56);20-22,26-27H,15-19H2,1-14H3;17-20,24-25H,12-16H2,1-11H3,(H2,36,39);16-18,22-23H,11-15H2,1-10H3;5-6,11-13,15-16,23-24H,4,7-10,14,34H2,1-3H3,(H,35,36,38)(H,37,39,41);10-12,16-17H,5-9H2,1-4H3,(H,25,27)(H,23,24,26);1-8H3;2-4H,5H2,1H3,(H,14,15);1-6H3;2H,1H3,(H2,6,7)
InChIKeyWDVFTCKJDQTIHY-UHFFFAOYSA-N
XLogP53.14
TPSA920.64 Ų
H-Bond Donors9
H-Bond Acceptors65
Rotatable Bonds36
Heavy Atoms327
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004759.57
LogP ≤ 553.14
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1065

Analyze N-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[2-methyl-5-(trifluoromethyl)phenyl]acetamide;5-bromo-1-methylpyrazol-3-amine;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-(6-bromo-8-ethylquinazolin-2-yl)carbamate;tert-butyl N-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]-N-[8-ethyl-6-[1-methyl-3-[[2-[2-methyl-5-(trifluoromethyl)phenyl]acetyl]amino]pyrazol-5-yl]quinazolin-2-yl]carbamate;tert-butyl N-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]-N-[8-ethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-2-yl]carbamate;tert-butyl N-[4-[(6-bromo-8-ethylquinazolin-2-yl)amino]cyclohexyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;2-[5-methyl-2-(trifluoromethyl)phenyl]acetic acid;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[2-methyl-5-(trifluoromethyl)phenyl]acetamide;5-bromo-1-methylpyrazol-3-amine;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-(6-bromo-8-ethylquinazolin-2-yl)carbamate;tert-butyl N-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]-N-[8-ethyl-6-[1-methyl-3-[[2-[2-methyl-5-(trifluoromethyl)phenyl]acetyl]amino]pyrazol-5-yl]quinazolin-2-yl]carbamate;tert-butyl N-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]-N-[8-ethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-2-yl]carbamate;tert-butyl N-[4-[(6-bromo-8-ethylquinazolin-2-yl)amino]cyclohexyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;2-[5-methyl-2-(trifluoromethyl)phenyl]acetic acid;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
The IUPAC name of N-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[2-methyl-5-(trifluoromethyl)phenyl]acetamide;5-bromo-1-methylpyrazol-3-amine;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-(6-bromo-8-ethylquinazolin-2-yl)carbamate;tert-butyl N-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]-N-[8-ethyl-6-[1-methyl-3-[[2-[2-methyl-5-(trifluoromethyl)phenyl]acetyl]amino]pyrazol-5-yl]quinazolin-2-yl]carbamate;tert-butyl N-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]-N-[8-ethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-2-yl]carbamate;tert-butyl N-[4-[(6-bromo-8-ethylquinazolin-2-yl)amino]cyclohexyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;2-[5-methyl-2-(trifluoromethyl)phenyl]acetic acid;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 161476857) is N-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[2-methyl-5-(trifluoromethyl)phenyl]acetamide;5-bromo-1-methylpyrazol-3-amine;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-(6-bromo-8-ethylquinazolin-2-yl)carbamate;tert-butyl N-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]-N-[8-ethyl-6-[1-methyl-3-[[2-[2-methyl-5-(trifluoromethyl)phenyl]acetyl]amino]pyrazol-5-yl]quinazolin-2-yl]carbamate;tert-butyl N-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]-N-[8-ethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-2-yl]carbamate;tert-butyl N-[4-[(6-bromo-8-ethylquinazolin-2-yl)amino]cyclohexyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;2-[5-methyl-2-(trifluoromethyl)phenyl]acetic acid;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.
What is the SMILES notation for N-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[2-methyl-5-(trifluoromethyl)phenyl]acetamide;5-bromo-1-methylpyrazol-3-amine;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-(6-bromo-8-ethylquinazolin-2-yl)carbamate;tert-butyl N-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]-N-[8-ethyl-6-[1-methyl-3-[[2-[2-methyl-5-(trifluoromethyl)phenyl]acetyl]amino]pyrazol-5-yl]quinazolin-2-yl]carbamate;tert-butyl N-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]-N-[8-ethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-2-yl]carbamate;tert-butyl N-[4-[(6-bromo-8-ethylquinazolin-2-yl)amino]cyclohexyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;2-[5-methyl-2-(trifluoromethyl)phenyl]acetic acid;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
The canonical SMILES for N-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[2-methyl-5-(trifluoromethyl)phenyl]acetamide;5-bromo-1-methylpyrazol-3-amine;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-(6-bromo-8-ethylquinazolin-2-yl)carbamate;tert-butyl N-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]-N-[8-ethyl-6-[1-methyl-3-[[2-[2-methyl-5-(trifluoromethyl)phenyl]acetyl]amino]pyrazol-5-yl]quinazolin-2-yl]carbamate;tert-butyl N-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]-N-[8-ethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-2-yl]carbamate;tert-butyl N-[4-[(6-bromo-8-ethylquinazolin-2-yl)amino]cyclohexyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;2-[5-methyl-2-(trifluoromethyl)phenyl]acetic acid;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is CC(C)(C)OC(=O)OC(=O)OC(C)(C)C.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.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)Cc3cc(C(F)(F)F)ccc3C)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(F)(F)F)ccc3C)nn2C)cc2cnc(NC3CCC(N)CC3)nc12.CCc1cc(B2OC(C)(C)C(C)(C)O2)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(Br)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(Br)cc2cnc(NC3CCC(NC(=O)OC(C)(C)C)CC3)nc12.Cc1ccc(C(F)(F)F)c(CC(=O)O)c1.Cn1nc(N)cc1Br.
What is the InChIKey of N-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[2-methyl-5-(trifluoromethyl)phenyl]acetamide;5-bromo-1-methylpyrazol-3-amine;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-(6-bromo-8-ethylquinazolin-2-yl)carbamate;tert-butyl N-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]-N-[8-ethyl-6-[1-methyl-3-[[2-[2-methyl-5-(trifluoromethyl)phenyl]acetyl]amino]pyrazol-5-yl]quinazolin-2-yl]carbamate;tert-butyl N-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]-N-[8-ethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-2-yl]carbamate;tert-butyl N-[4-[(6-bromo-8-ethylquinazolin-2-yl)amino]cyclohexyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;2-[5-methyl-2-(trifluoromethyl)phenyl]acetic acid;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
The InChIKey is WDVFTCKJDQTIHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H58F3N7O7.C37H57BN4O8.C35H51N7O6.C31H45BrN4O6.C30H34F3N7O.C21H29BrN4O2.C12H24B2O4.C10H9F3O2.C10H18O5.C4H6BrN3/c1-13-27-20-29(34-24-35(52-53(34)12)50-36(56)23-28-22-31(45(46,47)48)15-14-26(28)2)21-30-25-49-38(51-37(27)30)54(39(57)60-42(3,4)5)32-16-18-33(19-17-32)55(40(58)61-43(6,7)8)41(59)62-44(9,10)11;1-15-23-20-25(38-49-36(11,12)37(13,14)50-38)21-24-22-39-29(40-28(23)24)41(30(43)46-33(2,3)4)26-16-18-27(19-17-26)42(31(44)47-34(5,6)7)32(45)48-35(8,9)10;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;1-11-19-16-21(32)17-20-18-33-25(34-24(19)20)35(26(37)40-29(2,3)4)22-12-14-23(15-13-22)36(27(38)41-30(5,6)7)28(39)42-31(8,9)10;1-4-18-11-20(12-21-16-35-29(38-28(18)21)36-24-9-7-23(34)8-10-24)25-15-26(39-40(25)3)37-27(41)14-19-13-22(30(31,32)33)6-5-17(19)2;1-5-13-10-15(22)11-14-12-23-19(26-18(13)14)24-16-6-8-17(9-7-16)25-20(27)28-21(2,3)4;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-6-2-3-8(10(11,12)13)7(4-6)5-9(14)15;1-9(2,3)14-7(11)13-8(12)15-10(4,5)6;1-8-3(5)2-4(6)7-8/h14-15,20-22,24-25,32-33H,13,16-19,23H2,1-12H3,(H,50,52,56);20-22,26-27H,15-19H2,1-14H3;17-20,24-25H,12-16H2,1-11H3,(H2,36,39);16-18,22-23H,11-15H2,1-10H3;5-6,11-13,15-16,23-24H,4,7-10,14,34H2,1-3H3,(H,35,36,38)(H,37,39,41);10-12,16-17H,5-9H2,1-4H3,(H,25,27)(H,23,24,26);1-8H3;2-4H,5H2,1H3,(H,14,15);1-6H3;2H,1H3,(H2,6,7).
What are the key properties of N-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[2-methyl-5-(trifluoromethyl)phenyl]acetamide;5-bromo-1-methylpyrazol-3-amine;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-(6-bromo-8-ethylquinazolin-2-yl)carbamate;tert-butyl N-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]-N-[8-ethyl-6-[1-methyl-3-[[2-[2-methyl-5-(trifluoromethyl)phenyl]acetyl]amino]pyrazol-5-yl]quinazolin-2-yl]carbamate;tert-butyl N-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]-N-[8-ethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-2-yl]carbamate;tert-butyl N-[4-[(6-bromo-8-ethylquinazolin-2-yl)amino]cyclohexyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;2-[5-methyl-2-(trifluoromethyl)phenyl]acetic acid;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
N-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[2-methyl-5-(trifluoromethyl)phenyl]acetamide;5-bromo-1-methylpyrazol-3-amine;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-(6-bromo-8-ethylquinazolin-2-yl)carbamate;tert-butyl N-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]-N-[8-ethyl-6-[1-methyl-3-[[2-[2-methyl-5-(trifluoromethyl)phenyl]acetyl]amino]pyrazol-5-yl]quinazolin-2-yl]carbamate;tert-butyl N-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]-N-[8-ethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-2-yl]carbamate;tert-butyl N-[4-[(6-bromo-8-ethylquinazolin-2-yl)amino]cyclohexyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;2-[5-methyl-2-(trifluoromethyl)phenyl]acetic acid;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane has a molecular weight of 4759.57 g/mol, XLogP of 53.14, 36 rotatable bonds, 9 hydrogen bond donors, and 65 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-[2-methyl-5-(trifluoromethyl)phenyl]acetamide;5-bromo-1-methylpyrazol-3-amine;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-(6-bromo-8-ethylquinazolin-2-yl)carbamate;tert-butyl N-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]-N-[8-ethyl-6-[1-methyl-3-[[2-[2-methyl-5-(trifluoromethyl)phenyl]acetyl]amino]pyrazol-5-yl]quinazolin-2-yl]carbamate;tert-butyl N-[4-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]cyclohexyl]-N-[8-ethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-2-yl]carbamate;tert-butyl N-[4-[(6-bromo-8-ethylquinazolin-2-yl)amino]cyclohexyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;2-[5-methyl-2-(trifluoromethyl)phenyl]acetic acid;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is sourced from PubChem (CID 161476857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).