1-(bromomethyl)-4-nitro-2-(trifluoromethyl)benzene;1-(5-bromo-1-methylpyrazol-3-yl)-3-[4-[[butyl(methyl)amino]methyl]-3-(trifluoromethyl)phenyl]urea;1-(5-bromo-1-methylpyrazol-3-yl)-3-[4-[[2-(dimethylamino)ethyl-methylamino]methyl]-3-(trifluoromethyl)phenyl]urea;1-(5-bromo-1-methylpyrazol-3-yl)-3-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-3-(trifluoromethyl)phenyl]urea;tert-butyl 4-[[6-[3-[[4-[[2-(dimethylamino)ethyl-methylamino]methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]-1-methylpyrazol-5-yl]quinazolin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1-carboxylate;tert-butyl 4-[(2-methylpropan-2-yl)oxycarbonyl-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-2-yl]amino]piperidine-1-carboxylate;1-[4-[[2-(dimethylamino)ethyl-methylamino]methyl]-3-(trifluoromethyl)phenyl]-3-[1-methyl-5-[2-(piperidin-4-ylamino)quinazolin-6-yl]pyrazol-3-yl]urea

C162H211BBr4F18N42O17 — CID 159040769

IUPAC1-(bromomethyl)-4-nitro-2-(trifluoromethyl)benzene;1-(5-bromo-1-methylpyrazol-3-yl)-3-[4-[[butyl(methyl)amino]methyl]-3-(trifluoromethyl)phenyl]urea;1-(5-bromo-1-methylpyrazol-3-yl)-3-[4-[[2-(dimethylamino)ethyl-methylamino]methyl]-3-(trifluoromethyl)phenyl]urea;1-(5-bromo-1-methylpyrazol-3-yl)-3-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-3-(trifluoromethyl)phenyl]urea;tert-butyl 4-[[6-[3-[[4-[[2-(dimethylamino)ethyl-methylamino]methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]-1-methylpyrazol-5-yl]quinazolin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1-carboxylate;tert-butyl 4-[(2-methylpropan-2-yl)oxycarbonyl-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-2-yl]amino]piperidine-1-carboxylate;1-[4-[[2-(dimethylamino)ethyl-methylamino]methyl]-3-(trifluoromethyl)phenyl]-3-[1-methyl-5-[2-(piperidin-4-ylamino)quinazolin-6-yl]pyrazol-3-yl]urea
SMILESCC(C)(C)OC(=O)N1CCC(N(C(=O)OC(C)(C)C)c2ncc3cc(B4OC(C)(C)C(C)(C)O4)ccc3n2)CC1.CCCCN(C)Cc1ccc(NC(=O)Nc2cc(Br)n(C)n2)cc1C(F)(F)F.CN(C)CCN(C)Cc1ccc(NC(=O)Nc2cc(-c3ccc4nc(N(C(=O)OC(C)(C)C)C5CCN(C(=O)OC(C)(C)C)CC5)ncc4c3)n(C)n2)cc1C(F)(F)F.CN(C)CCN(C)Cc1ccc(NC(=O)Nc2cc(-c3ccc4nc(NC5CCNCC5)ncc4c3)n(C)n2)cc1C(F)(F)F.CN(C)CCN(C)Cc1ccc(NC(=O)Nc2cc(Br)n(C)n2)cc1C(F)(F)F.CNCCN(C)Cc1ccc(NC(=O)Nc2cc(Br)n(C)n2)cc1C(F)(F)F.O=[N+]([O-])c1ccc(CBr)c(C(F)(F)F)c1
InChIInChI=1S/C41H55F3N10O5.C31H39F3N10O.C29H43BN4O6.C18H24BrF3N6O.C18H23BrF3N5O.C17H22BrF3N6O.C8H5BrF3NO2/c1-39(2,3)58-37(56)53-17-15-30(16-18-53)54(38(57)59-40(4,5)6)35-45-24-28-21-26(12-14-32(28)47-35)33-23-34(49-52(33)10)48-36(55)46-29-13-11-27(31(22-29)41(42,43)44)25-51(9)20-19-50(7)8;1-42(2)13-14-43(3)19-21-5-7-24(16-25(21)31(32,33)34)38-30(45)40-28-17-27(44(4)41-28)20-6-8-26-22(15-20)18-36-29(39-26)37-23-9-11-35-12-10-23;1-26(2,3)37-24(35)33-15-13-21(14-16-33)34(25(36)38-27(4,5)6)23-31-18-19-17-20(11-12-22(19)32-23)30-39-28(7,8)29(9,10)40-30;1-26(2)7-8-27(3)11-12-5-6-13(9-14(12)18(20,21)22)23-17(29)24-16-10-15(19)28(4)25-16;1-4-5-8-26(2)11-12-6-7-13(9-14(12)18(20,21)22)23-17(28)24-16-10-15(19)27(3)25-16;1-22-6-7-26(2)10-11-4-5-12(8-13(11)17(19,20)21)23-16(28)24-15-9-14(18)27(3)25-15;9-4-5-1-2-6(13(14)15)3-7(5)8(10,11)12/h11-14,21-24,30H,15-20,25H2,1-10H3,(H2,46,48,49,55);5-8,15-18,23,35H,9-14,19H2,1-4H3,(H,36,37,39)(H2,38,40,41,45);11-12,17-18,21H,13-16H2,1-10H3;5-6,9-10H,7-8,11H2,1-4H3,(H2,23,24,25,29);6-7,9-10H,4-5,8,11H2,1-3H3,(H2,23,24,25,28);4-5,8-9,22H,6-7,10H2,1-3H3,(H2,23,24,25,28);1-3H,4H2
InChIKeyJWAIPQZWBIJSNA-UHFFFAOYSA-N
MW3691.14 g/mol
LogP33.67
Rot. Bonds46

About 1-(bromomethyl)-4-nitro-2-(trifluoromethyl)benzene;1-(5-bromo-1-methylpyrazol-3-yl)-3-[4-[[butyl(methyl)amino]methyl]-3-(trifluoromethyl)phenyl]urea;1-(5-bromo-1-methylpyrazol-3-yl)-3-[4-[[2-(dimethylamino)ethyl-methylamino]methyl]-3-(trifluoromethyl)phenyl]urea;1-(5-bromo-1-methylpyrazol-3-yl)-3-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-3-(trifluoromethyl)phenyl]urea;tert-butyl 4-[[6-[3-[[4-[[2-(dimethylamino)ethyl-methylamino]methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]-1-methylpyrazol-5-yl]quinazolin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1-carboxylate;tert-butyl 4-[(2-methylpropan-2-yl)oxycarbonyl-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-2-yl]amino]piperidine-1-carboxylate;1-[4-[[2-(dimethylamino)ethyl-methylamino]methyl]-3-(trifluoromethyl)phenyl]-3-[1-methyl-5-[2-(piperidin-4-ylamino)quinazolin-6-yl]pyrazol-3-yl]urea

1-(bromomethyl)-4-nitro-2-(trifluoromethyl)benzene;1-(5-bromo-1-methylpyrazol-3-yl)-3-[4-[[butyl(methyl)amino]methyl]-3-(trifluoromethyl)phenyl]urea;1-(5-bromo-1-methylpyrazol-3-yl)-3-[4-[[2-(dimethylamino)ethyl-methylamino]methyl]-3-(trifluoromethyl)phenyl]urea;1-(5-bromo-1-methylpyrazol-3-yl)-3-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-3-(trifluoromethyl)phenyl]urea;tert-butyl 4-[[6-[3-[[4-[[2-(dimethylamino)ethyl-methylamino]methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]-1-methylpyrazol-5-yl]quinazolin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1-carboxylate;tert-butyl 4-[(2-methylpropan-2-yl)oxycarbonyl-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-2-yl]amino]piperidine-1-carboxylate;1-[4-[[2-(dimethylamino)ethyl-methylamino]methyl]-3-(trifluoromethyl)phenyl]-3-[1-methyl-5-[2-(piperidin-4-ylamino)quinazolin-6-yl]pyrazol-3-yl]urea (PubChem CID 159040769) has the molecular formula C162H211BBr4F18N42O17 and a molecular weight of 3691.14 g/mol. Its IUPAC name is 1-(bromomethyl)-4-nitro-2-(trifluoromethyl)benzene;1-(5-bromo-1-methylpyrazol-3-yl)-3-[4-[[butyl(methyl)amino]methyl]-3-(trifluoromethyl)phenyl]urea;1-(5-bromo-1-methylpyrazol-3-yl)-3-[4-[[2-(dimethylamino)ethyl-methylamino]methyl]-3-(trifluoromethyl)phenyl]urea;1-(5-bromo-1-methylpyrazol-3-yl)-3-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-3-(trifluoromethyl)phenyl]urea;tert-butyl 4-[[6-[3-[[4-[[2-(dimethylamino)ethyl-methylamino]methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]-1-methylpyrazol-5-yl]quinazolin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1-carboxylate;tert-butyl 4-[(2-methylpropan-2-yl)oxycarbonyl-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-2-yl]amino]piperidine-1-carboxylate;1-[4-[[2-(dimethylamino)ethyl-methylamino]methyl]-3-(trifluoromethyl)phenyl]-3-[1-methyl-5-[2-(piperidin-4-ylamino)quinazolin-6-yl]pyrazol-3-yl]urea.

Molecular Properties

Compound Name1-(bromomethyl)-4-nitro-2-(trifluoromethyl)benzene;1-(5-bromo-1-methylpyrazol-3-yl)-3-[4-[[butyl(methyl)amino]methyl]-3-(trifluoromethyl)phenyl]urea;1-(5-bromo-1-methylpyrazol-3-yl)-3-[4-[[2-(dimethylamino)ethyl-methylamino]methyl]-3-(trifluoromethyl)phenyl]urea;1-(5-bromo-1-methylpyrazol-3-yl)-3-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-3-(trifluoromethyl)phenyl]urea;tert-butyl 4-[[6-[3-[[4-[[2-(dimethylamino)ethyl-methylamino]methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]-1-methylpyrazol-5-yl]quinazolin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1-carboxylate;tert-butyl 4-[(2-methylpropan-2-yl)oxycarbonyl-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-2-yl]amino]piperidine-1-carboxylate;1-[4-[[2-(dimethylamino)ethyl-methylamino]methyl]-3-(trifluoromethyl)phenyl]-3-[1-methyl-5-[2-(piperidin-4-ylamino)quinazolin-6-yl]pyrazol-3-yl]urea
PubChem CID159040769
Molecular FormulaC162H211BBr4F18N42O17
Molecular Weight3691.14 g/mol
Exact Mass3685.35
IUPAC Name1-(bromomethyl)-4-nitro-2-(trifluoromethyl)benzene;1-(5-bromo-1-methylpyrazol-3-yl)-3-[4-[[butyl(methyl)amino]methyl]-3-(trifluoromethyl)phenyl]urea;1-(5-bromo-1-methylpyrazol-3-yl)-3-[4-[[2-(dimethylamino)ethyl-methylamino]methyl]-3-(trifluoromethyl)phenyl]urea;1-(5-bromo-1-methylpyrazol-3-yl)-3-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-3-(trifluoromethyl)phenyl]urea;tert-butyl 4-[[6-[3-[[4-[[2-(dimethylamino)ethyl-methylamino]methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]-1-methylpyrazol-5-yl]quinazolin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1-carboxylate;tert-butyl 4-[(2-methylpropan-2-yl)oxycarbonyl-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-2-yl]amino]piperidine-1-carboxylate;1-[4-[[2-(dimethylamino)ethyl-methylamino]methyl]-3-(trifluoromethyl)phenyl]-3-[1-methyl-5-[2-(piperidin-4-ylamino)quinazolin-6-yl]pyrazol-3-yl]urea
SMILESCC(C)(C)OC(=O)N1CCC(N(C(=O)OC(C)(C)C)c2ncc3cc(B4OC(C)(C)C(C)(C)O4)ccc3n2)CC1.CCCCN(C)Cc1ccc(NC(=O)Nc2cc(Br)n(C)n2)cc1C(F)(F)F.CN(C)CCN(C)Cc1ccc(NC(=O)Nc2cc(-c3ccc4nc(N(C(=O)OC(C)(C)C)C5CCN(C(=O)OC(C)(C)C)CC5)ncc4c3)n(C)n2)cc1C(F)(F)F.CN(C)CCN(C)Cc1ccc(NC(=O)Nc2cc(-c3ccc4nc(NC5CCNCC5)ncc4c3)n(C)n2)cc1C(F)(F)F.CN(C)CCN(C)Cc1ccc(NC(=O)Nc2cc(Br)n(C)n2)cc1C(F)(F)F.CNCCN(C)Cc1ccc(NC(=O)Nc2cc(Br)n(C)n2)cc1C(F)(F)F.O=[N+]([O-])c1ccc(CBr)c(C(F)(F)F)c1
InChIInChI=1S/C41H55F3N10O5.C31H39F3N10O.C29H43BN4O6.C18H24BrF3N6O.C18H23BrF3N5O.C17H22BrF3N6O.C8H5BrF3NO2/c1-39(2,3)58-37(56)53-17-15-30(16-18-53)54(38(57)59-40(4,5)6)35-45-24-28-21-26(12-14-32(28)47-35)33-23-34(49-52(33)10)48-36(55)46-29-13-11-27(31(22-29)41(42,43)44)25-51(9)20-19-50(7)8;1-42(2)13-14-43(3)19-21-5-7-24(16-25(21)31(32,33)34)38-30(45)40-28-17-27(44(4)41-28)20-6-8-26-22(15-20)18-36-29(39-26)37-23-9-11-35-12-10-23;1-26(2,3)37-24(35)33-15-13-21(14-16-33)34(25(36)38-27(4,5)6)23-31-18-19-17-20(11-12-22(19)32-23)30-39-28(7,8)29(9,10)40-30;1-26(2)7-8-27(3)11-12-5-6-13(9-14(12)18(20,21)22)23-17(29)24-16-10-15(19)28(4)25-16;1-4-5-8-26(2)11-12-6-7-13(9-14(12)18(20,21)22)23-17(28)24-16-10-15(19)27(3)25-16;1-22-6-7-26(2)10-11-4-5-12(8-13(11)17(19,20)21)23-16(28)24-15-9-14(18)27(3)25-15;9-4-5-1-2-6(13(14)15)3-7(5)8(10,11)12/h11-14,21-24,30H,15-20,25H2,1-10H3,(H2,46,48,49,55);5-8,15-18,23,35H,9-14,19H2,1-4H3,(H,36,37,39)(H2,38,40,41,45);11-12,17-18,21H,13-16H2,1-10H3;5-6,9-10H,7-8,11H2,1-4H3,(H2,23,24,25,29);6-7,9-10H,4-5,8,11H2,1-3H3,(H2,23,24,25,28);4-5,8-9,22H,6-7,10H2,1-3H3,(H2,23,24,25,28);1-3H,4H2
InChIKeyJWAIPQZWBIJSNA-UHFFFAOYSA-N
XLogP33.67
TPSA613.86 Ų
H-Bond Donors13
H-Bond Acceptors44
Rotatable Bonds46
Heavy Atoms244
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003691.14
LogP ≤ 533.67
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1044

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-(bromomethyl)-4-nitro-2-(trifluoromethyl)benzene;1-(5-bromo-1-methylpyrazol-3-yl)-3-[4-[[butyl(methyl)amino]methyl]-3-(trifluoromethyl)phenyl]urea;1-(5-bromo-1-methylpyrazol-3-yl)-3-[4-[[2-(dimethylamino)ethyl-methylamino]methyl]-3-(trifluoromethyl)phenyl]urea;1-(5-bromo-1-methylpyrazol-3-yl)-3-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-3-(trifluoromethyl)phenyl]urea;tert-butyl 4-[[6-[3-[[4-[[2-(dimethylamino)ethyl-methylamino]methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]-1-methylpyrazol-5-yl]quinazolin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1-carboxylate;tert-butyl 4-[(2-methylpropan-2-yl)oxycarbonyl-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-2-yl]amino]piperidine-1-carboxylate;1-[4-[[2-(dimethylamino)ethyl-methylamino]methyl]-3-(trifluoromethyl)phenyl]-3-[1-methyl-5-[2-(piperidin-4-ylamino)quinazolin-6-yl]pyrazol-3-yl]urea with MolForge

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Related Compounds

tert-butyl 4-[[6-[1-methyl-3-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]pyrazol-5-yl]quinazolin-2-yl]amino]piperidine-1-carboxylate
CID 134564802
1-[5-(2-amino-8-ethylquinazolin-6-yl)-1-methylpyrazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;6-bromo-8-ethylquinazolin-2-amine;1-(5-bromo-1-methylpyrazol-3-yl)-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;8-ethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-2-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 159234398
1-[5-[2-(azetidin-3-ylmethylamino)quinazolin-6-yl]-1-methylpyrazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
CID 134564815
1-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-3-[4-pentoxy-3-(trifluoromethyl)phenyl]urea
CID 159569785
1-[5-(2-amino-8-ethylquinazolin-6-yl)-1-methylpyrazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
CID 134564820
tert-butyl 4-[2-[(dimethylamino)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine-1-carboxylate
CID 166094743
tert-butyl N-[4-[[8-ethyl-6-[1-methyl-3-[[2-[3-(trifluoromethyl)phenyl]acetyl]amino]pyrazol-5-yl]quinazolin-2-yl]amino]cyclohexyl]-N-(2-methoxyethyl)carbamate;N-[5-[8-ethyl-2-[[4-(3-methoxypropyl)cyclohexyl]amino]quinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 161423629
1-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
CID 130386739
[4-[(5-bromo-1-methylpyrazol-3-yl)carbamoylamino]-2-(trifluoromethyl)phenyl]methyl N-methylcarbamate
CID 134564798
1-bromopropane;tert-butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]piperidine-1-carboxylate;methyl (2S)-6-bromo-5-hydroxy-2-methyl-3,4-dihydro-2H-quinoline-1-carboxylate;methyl (2S)-6-bromo-2-methyl-5-propoxy-3,4-dihydro-2H-quinoline-1-carboxylate;methyl (2S)-2-methyl-6-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]pyrazol-4-yl]-5-propoxy-3,4-dihydro-2H-quinoline-1-carboxylate;methyl (2S)-2-methyl-6-(1-piperidin-4-ylpyrazol-4-yl)-5-propoxy-3,4-dihydro-2H-quinoline-1-carboxylate
CID 159371039
N-[5-[2-[(4-aminocyclohexyl)amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[5-methyl-2-(trifluoromethyl)phenyl]acetamide
CID 152855030
tert-butyl 4-[[5-(trifluoromethyl)-4-trimethylstannylpyrimidin-2-yl]amino]piperidine-1-carboxylate
CID 171468944

Frequently Asked Questions

What is the IUPAC name of 1-(bromomethyl)-4-nitro-2-(trifluoromethyl)benzene;1-(5-bromo-1-methylpyrazol-3-yl)-3-[4-[[butyl(methyl)amino]methyl]-3-(trifluoromethyl)phenyl]urea;1-(5-bromo-1-methylpyrazol-3-yl)-3-[4-[[2-(dimethylamino)ethyl-methylamino]methyl]-3-(trifluoromethyl)phenyl]urea;1-(5-bromo-1-methylpyrazol-3-yl)-3-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-3-(trifluoromethyl)phenyl]urea;tert-butyl 4-[[6-[3-[[4-[[2-(dimethylamino)ethyl-methylamino]methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]-1-methylpyrazol-5-yl]quinazolin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1-carboxylate;tert-butyl 4-[(2-methylpropan-2-yl)oxycarbonyl-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-2-yl]amino]piperidine-1-carboxylate;1-[4-[[2-(dimethylamino)ethyl-methylamino]methyl]-3-(trifluoromethyl)phenyl]-3-[1-methyl-5-[2-(piperidin-4-ylamino)quinazolin-6-yl]pyrazol-3-yl]urea?
The IUPAC name of 1-(bromomethyl)-4-nitro-2-(trifluoromethyl)benzene;1-(5-bromo-1-methylpyrazol-3-yl)-3-[4-[[butyl(methyl)amino]methyl]-3-(trifluoromethyl)phenyl]urea;1-(5-bromo-1-methylpyrazol-3-yl)-3-[4-[[2-(dimethylamino)ethyl-methylamino]methyl]-3-(trifluoromethyl)phenyl]urea;1-(5-bromo-1-methylpyrazol-3-yl)-3-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-3-(trifluoromethyl)phenyl]urea;tert-butyl 4-[[6-[3-[[4-[[2-(dimethylamino)ethyl-methylamino]methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]-1-methylpyrazol-5-yl]quinazolin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1-carboxylate;tert-butyl 4-[(2-methylpropan-2-yl)oxycarbonyl-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-2-yl]amino]piperidine-1-carboxylate;1-[4-[[2-(dimethylamino)ethyl-methylamino]methyl]-3-(trifluoromethyl)phenyl]-3-[1-methyl-5-[2-(piperidin-4-ylamino)quinazolin-6-yl]pyrazol-3-yl]urea (CID 159040769) is 1-(bromomethyl)-4-nitro-2-(trifluoromethyl)benzene;1-(5-bromo-1-methylpyrazol-3-yl)-3-[4-[[butyl(methyl)amino]methyl]-3-(trifluoromethyl)phenyl]urea;1-(5-bromo-1-methylpyrazol-3-yl)-3-[4-[[2-(dimethylamino)ethyl-methylamino]methyl]-3-(trifluoromethyl)phenyl]urea;1-(5-bromo-1-methylpyrazol-3-yl)-3-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-3-(trifluoromethyl)phenyl]urea;tert-butyl 4-[[6-[3-[[4-[[2-(dimethylamino)ethyl-methylamino]methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]-1-methylpyrazol-5-yl]quinazolin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1-carboxylate;tert-butyl 4-[(2-methylpropan-2-yl)oxycarbonyl-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-2-yl]amino]piperidine-1-carboxylate;1-[4-[[2-(dimethylamino)ethyl-methylamino]methyl]-3-(trifluoromethyl)phenyl]-3-[1-methyl-5-[2-(piperidin-4-ylamino)quinazolin-6-yl]pyrazol-3-yl]urea.
What is the SMILES notation for 1-(bromomethyl)-4-nitro-2-(trifluoromethyl)benzene;1-(5-bromo-1-methylpyrazol-3-yl)-3-[4-[[butyl(methyl)amino]methyl]-3-(trifluoromethyl)phenyl]urea;1-(5-bromo-1-methylpyrazol-3-yl)-3-[4-[[2-(dimethylamino)ethyl-methylamino]methyl]-3-(trifluoromethyl)phenyl]urea;1-(5-bromo-1-methylpyrazol-3-yl)-3-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-3-(trifluoromethyl)phenyl]urea;tert-butyl 4-[[6-[3-[[4-[[2-(dimethylamino)ethyl-methylamino]methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]-1-methylpyrazol-5-yl]quinazolin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1-carboxylate;tert-butyl 4-[(2-methylpropan-2-yl)oxycarbonyl-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-2-yl]amino]piperidine-1-carboxylate;1-[4-[[2-(dimethylamino)ethyl-methylamino]methyl]-3-(trifluoromethyl)phenyl]-3-[1-methyl-5-[2-(piperidin-4-ylamino)quinazolin-6-yl]pyrazol-3-yl]urea?
The canonical SMILES for 1-(bromomethyl)-4-nitro-2-(trifluoromethyl)benzene;1-(5-bromo-1-methylpyrazol-3-yl)-3-[4-[[butyl(methyl)amino]methyl]-3-(trifluoromethyl)phenyl]urea;1-(5-bromo-1-methylpyrazol-3-yl)-3-[4-[[2-(dimethylamino)ethyl-methylamino]methyl]-3-(trifluoromethyl)phenyl]urea;1-(5-bromo-1-methylpyrazol-3-yl)-3-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-3-(trifluoromethyl)phenyl]urea;tert-butyl 4-[[6-[3-[[4-[[2-(dimethylamino)ethyl-methylamino]methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]-1-methylpyrazol-5-yl]quinazolin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1-carboxylate;tert-butyl 4-[(2-methylpropan-2-yl)oxycarbonyl-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-2-yl]amino]piperidine-1-carboxylate;1-[4-[[2-(dimethylamino)ethyl-methylamino]methyl]-3-(trifluoromethyl)phenyl]-3-[1-methyl-5-[2-(piperidin-4-ylamino)quinazolin-6-yl]pyrazol-3-yl]urea is CC(C)(C)OC(=O)N1CCC(N(C(=O)OC(C)(C)C)c2ncc3cc(B4OC(C)(C)C(C)(C)O4)ccc3n2)CC1.CCCCN(C)Cc1ccc(NC(=O)Nc2cc(Br)n(C)n2)cc1C(F)(F)F.CN(C)CCN(C)Cc1ccc(NC(=O)Nc2cc(-c3ccc4nc(N(C(=O)OC(C)(C)C)C5CCN(C(=O)OC(C)(C)C)CC5)ncc4c3)n(C)n2)cc1C(F)(F)F.CN(C)CCN(C)Cc1ccc(NC(=O)Nc2cc(-c3ccc4nc(NC5CCNCC5)ncc4c3)n(C)n2)cc1C(F)(F)F.CN(C)CCN(C)Cc1ccc(NC(=O)Nc2cc(Br)n(C)n2)cc1C(F)(F)F.CNCCN(C)Cc1ccc(NC(=O)Nc2cc(Br)n(C)n2)cc1C(F)(F)F.O=[N+]([O-])c1ccc(CBr)c(C(F)(F)F)c1.
What is the InChIKey of 1-(bromomethyl)-4-nitro-2-(trifluoromethyl)benzene;1-(5-bromo-1-methylpyrazol-3-yl)-3-[4-[[butyl(methyl)amino]methyl]-3-(trifluoromethyl)phenyl]urea;1-(5-bromo-1-methylpyrazol-3-yl)-3-[4-[[2-(dimethylamino)ethyl-methylamino]methyl]-3-(trifluoromethyl)phenyl]urea;1-(5-bromo-1-methylpyrazol-3-yl)-3-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-3-(trifluoromethyl)phenyl]urea;tert-butyl 4-[[6-[3-[[4-[[2-(dimethylamino)ethyl-methylamino]methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]-1-methylpyrazol-5-yl]quinazolin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1-carboxylate;tert-butyl 4-[(2-methylpropan-2-yl)oxycarbonyl-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-2-yl]amino]piperidine-1-carboxylate;1-[4-[[2-(dimethylamino)ethyl-methylamino]methyl]-3-(trifluoromethyl)phenyl]-3-[1-methyl-5-[2-(piperidin-4-ylamino)quinazolin-6-yl]pyrazol-3-yl]urea?
The InChIKey is JWAIPQZWBIJSNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H55F3N10O5.C31H39F3N10O.C29H43BN4O6.C18H24BrF3N6O.C18H23BrF3N5O.C17H22BrF3N6O.C8H5BrF3NO2/c1-39(2,3)58-37(56)53-17-15-30(16-18-53)54(38(57)59-40(4,5)6)35-45-24-28-21-26(12-14-32(28)47-35)33-23-34(49-52(33)10)48-36(55)46-29-13-11-27(31(22-29)41(42,43)44)25-51(9)20-19-50(7)8;1-42(2)13-14-43(3)19-21-5-7-24(16-25(21)31(32,33)34)38-30(45)40-28-17-27(44(4)41-28)20-6-8-26-22(15-20)18-36-29(39-26)37-23-9-11-35-12-10-23;1-26(2,3)37-24(35)33-15-13-21(14-16-33)34(25(36)38-27(4,5)6)23-31-18-19-17-20(11-12-22(19)32-23)30-39-28(7,8)29(9,10)40-30;1-26(2)7-8-27(3)11-12-5-6-13(9-14(12)18(20,21)22)23-17(29)24-16-10-15(19)28(4)25-16;1-4-5-8-26(2)11-12-6-7-13(9-14(12)18(20,21)22)23-17(28)24-16-10-15(19)27(3)25-16;1-22-6-7-26(2)10-11-4-5-12(8-13(11)17(19,20)21)23-16(28)24-15-9-14(18)27(3)25-15;9-4-5-1-2-6(13(14)15)3-7(5)8(10,11)12/h11-14,21-24,30H,15-20,25H2,1-10H3,(H2,46,48,49,55);5-8,15-18,23,35H,9-14,19H2,1-4H3,(H,36,37,39)(H2,38,40,41,45);11-12,17-18,21H,13-16H2,1-10H3;5-6,9-10H,7-8,11H2,1-4H3,(H2,23,24,25,29);6-7,9-10H,4-5,8,11H2,1-3H3,(H2,23,24,25,28);4-5,8-9,22H,6-7,10H2,1-3H3,(H2,23,24,25,28);1-3H,4H2.
What are the key properties of 1-(bromomethyl)-4-nitro-2-(trifluoromethyl)benzene;1-(5-bromo-1-methylpyrazol-3-yl)-3-[4-[[butyl(methyl)amino]methyl]-3-(trifluoromethyl)phenyl]urea;1-(5-bromo-1-methylpyrazol-3-yl)-3-[4-[[2-(dimethylamino)ethyl-methylamino]methyl]-3-(trifluoromethyl)phenyl]urea;1-(5-bromo-1-methylpyrazol-3-yl)-3-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-3-(trifluoromethyl)phenyl]urea;tert-butyl 4-[[6-[3-[[4-[[2-(dimethylamino)ethyl-methylamino]methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]-1-methylpyrazol-5-yl]quinazolin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1-carboxylate;tert-butyl 4-[(2-methylpropan-2-yl)oxycarbonyl-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-2-yl]amino]piperidine-1-carboxylate;1-[4-[[2-(dimethylamino)ethyl-methylamino]methyl]-3-(trifluoromethyl)phenyl]-3-[1-methyl-5-[2-(piperidin-4-ylamino)quinazolin-6-yl]pyrazol-3-yl]urea?
1-(bromomethyl)-4-nitro-2-(trifluoromethyl)benzene;1-(5-bromo-1-methylpyrazol-3-yl)-3-[4-[[butyl(methyl)amino]methyl]-3-(trifluoromethyl)phenyl]urea;1-(5-bromo-1-methylpyrazol-3-yl)-3-[4-[[2-(dimethylamino)ethyl-methylamino]methyl]-3-(trifluoromethyl)phenyl]urea;1-(5-bromo-1-methylpyrazol-3-yl)-3-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-3-(trifluoromethyl)phenyl]urea;tert-butyl 4-[[6-[3-[[4-[[2-(dimethylamino)ethyl-methylamino]methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]-1-methylpyrazol-5-yl]quinazolin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1-carboxylate;tert-butyl 4-[(2-methylpropan-2-yl)oxycarbonyl-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-2-yl]amino]piperidine-1-carboxylate;1-[4-[[2-(dimethylamino)ethyl-methylamino]methyl]-3-(trifluoromethyl)phenyl]-3-[1-methyl-5-[2-(piperidin-4-ylamino)quinazolin-6-yl]pyrazol-3-yl]urea has a molecular weight of 3691.14 g/mol, XLogP of 33.67, 46 rotatable bonds, 13 hydrogen bond donors, and 44 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(bromomethyl)-4-nitro-2-(trifluoromethyl)benzene;1-(5-bromo-1-methylpyrazol-3-yl)-3-[4-[[butyl(methyl)amino]methyl]-3-(trifluoromethyl)phenyl]urea;1-(5-bromo-1-methylpyrazol-3-yl)-3-[4-[[2-(dimethylamino)ethyl-methylamino]methyl]-3-(trifluoromethyl)phenyl]urea;1-(5-bromo-1-methylpyrazol-3-yl)-3-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-3-(trifluoromethyl)phenyl]urea;tert-butyl 4-[[6-[3-[[4-[[2-(dimethylamino)ethyl-methylamino]methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]-1-methylpyrazol-5-yl]quinazolin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]piperidine-1-carboxylate;tert-butyl 4-[(2-methylpropan-2-yl)oxycarbonyl-[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-2-yl]amino]piperidine-1-carboxylate;1-[4-[[2-(dimethylamino)ethyl-methylamino]methyl]-3-(trifluoromethyl)phenyl]-3-[1-methyl-5-[2-(piperidin-4-ylamino)quinazolin-6-yl]pyrazol-3-yl]urea is sourced from PubChem (CID 159040769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).