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

C84H110B3Br2F6N21O8 — CID 159234398

IUPAC1-[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
SMILESCC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CCc1cc(-c2cc(NC(=O)Nc3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)nn2C)cc2cnc(N)nc12.CCc1cc(B2OC(C)(C)C(C)(C)O2)cc2cnc(N)nc12.CCc1cc(Br)cc2cnc(N)nc12.CN1CCN(Cc2ccc(NC(=O)Nc3cc(Br)n(C)n3)cc2C(F)(F)F)CC1
InChIInChI=1S/C28H32F3N9O.C18H22BrF3N6O.C16H22BN3O2.C12H24B2O4.C10H10BrN3/c1-4-17-11-19(12-20-15-33-26(32)36-25(17)20)23-14-24(37-39(23)3)35-27(41)34-21-6-5-18(22(13-21)28(29,30)31)16-40-9-7-38(2)8-10-40;1-26-5-7-28(8-6-26)11-12-3-4-13(9-14(12)18(20,21)22)23-17(29)24-16-10-15(19)27(2)25-16;1-6-10-7-12(8-11-9-19-14(18)20-13(10)11)17-21-15(2,3)16(4,5)22-17;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-2-6-3-8(11)4-7-5-13-10(12)14-9(6)7/h5-6,11-15H,4,7-10,16H2,1-3H3,(H2,32,33,36)(H2,34,35,37,41);3-4,9-10H,5-8,11H2,1-2H3,(H2,23,24,25,29);7-9H,6H2,1-5H3,(H2,18,19,20);1-8H3;3-5H,2H2,1H3,(H2,12,13,14)
InChIKeyKTHHEHVGANLLLQ-UHFFFAOYSA-N
MW1848.17 g/mol
LogP15.04
Rot. Bonds14

About 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

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 (PubChem CID 159234398) has the molecular formula C84H110B3Br2F6N21O8 and a molecular weight of 1848.17 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID159234398
Molecular FormulaC84H110B3Br2F6N21O8
Molecular Weight1848.17 g/mol
Exact Mass1845.74
IUPAC Name1-[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
SMILESCC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CCc1cc(-c2cc(NC(=O)Nc3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)nn2C)cc2cnc(N)nc12.CCc1cc(B2OC(C)(C)C(C)(C)O2)cc2cnc(N)nc12.CCc1cc(Br)cc2cnc(N)nc12.CN1CCN(Cc2ccc(NC(=O)Nc3cc(Br)n(C)n3)cc2C(F)(F)F)CC1
InChIInChI=1S/C28H32F3N9O.C18H22BrF3N6O.C16H22BN3O2.C12H24B2O4.C10H10BrN3/c1-4-17-11-19(12-20-15-33-26(32)36-25(17)20)23-14-24(37-39(23)3)35-27(41)34-21-6-5-18(22(13-21)28(29,30)31)16-40-9-7-38(2)8-10-40;1-26-5-7-28(8-6-26)11-12-3-4-13(9-14(12)18(20,21)22)23-17(29)24-16-10-15(19)27(2)25-16;1-6-10-7-12(8-11-9-19-14(18)20-13(10)11)17-21-15(2,3)16(4,5)22-17;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-2-6-3-8(11)4-7-5-13-10(12)14-9(6)7/h5-6,11-15H,4,7-10,16H2,1-3H3,(H2,32,33,36)(H2,34,35,37,41);3-4,9-10H,5-8,11H2,1-2H3,(H2,23,24,25,29);7-9H,6H2,1-5H3,(H2,18,19,20);1-8H3;3-5H,2H2,1H3,(H2,12,13,14)
InChIKeyKTHHEHVGANLLLQ-UHFFFAOYSA-N
XLogP15.04
TPSA341.64 Ų
H-Bond Donors7
H-Bond Acceptors25
Rotatable Bonds14
Heavy Atoms124
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001848.17
LogP ≤ 515.04
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

CID 157782318
CID 157782318
disodium;6-bromo-4-N-[4-(2-isocyanopropan-2-yl)phenyl]cinnoline-3,4-diamine;8-bromo-1-[4-(2-isocyanopropan-2-yl)phenyl]imidazo[4,5-c]cinnoline;formic acid;hydride;5-[1-[4-(2-isocyanopropan-2-yl)phenyl]imidazo[4,5-c]cinnolin-8-yl]-3-methylpyridin-2-amine;oxido formate;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyridin-2-amine
CID 158254335
1-[3-bromo-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)urea;1-(4-isoquinolin-7-yl-5-methyl-1H-imidazol-2-yl)-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;1-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]urea;1-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)-3-[4-[(2-methylpiperidin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;1-(5-isoquinolin-7-yl-1-methylpyrazol-3-yl)-3-[4-(piperidin-1-ylmethyl)-3-(trifluoromethyl)phenyl]urea;1-[1-methyl-5-(2-methylquinazolin-6-yl)-1,2,4-triazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
CID 158605096
1-[5-(2-Amino-8-methylquinazolin-6-yl)-1-methylpyrazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;5-bromo-2-fluoro-3-methylbenzaldehyde;4-bromo-1-fluoro-2-methylbenzene;1-(5-bromo-1-methylpyrazol-3-yl)-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;6-bromo-8-methylquinazolin-2-amine;guanidine;8-methyl-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 158708976
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
6-bromo-8-ethyl-2-iodoquinazoline;1-N-(6-bromo-8-ethylquinazolin-2-yl)-4-N,4-N-dimethylcyclohexane-1,4-diamine;N-(5-bromo-1-methylpyrazol-3-yl)-2-[3-(trifluoromethyl)phenyl]acetamide;N-[5-[2-[[4-(dimethylamino)cyclohexyl]amino]-8-ethylquinazolin-6-yl]-1-methylpyrazol-3-yl]-2-[3-(trifluoromethyl)phenyl]acetamide;4-N,4-N-dimethylcyclohexane-1,4-diamine;1-N-[8-ethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-2-yl]-4-N,4-N-dimethylcyclohexane-1,4-diamine;methanol;4-methylcyclohexan-1-amine;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane;2,2,2-trifluoroacetaldehyde;N,N,4-trimethylcyclohexan-1-amine
CID 159204153
4-Aminocyclohexan-1-ol;6-bromo-8-ethyl-2-iodoquinazoline;4-[(6-bromo-8-ethylquinazolin-2-yl)amino]cyclohexan-1-ol;1-(5-bromo-1-methylpyrazol-3-yl)-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;1-[5-[8-ethyl-2-[(4-hydroxycyclohexyl)amino]quinazolin-6-yl]-1-methylpyrazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;4-[[8-ethyl-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-2-yl]amino]cyclohexan-1-ol;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 159562351
1-(5-Bromo-1-methylpyrazol-3-yl)-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;tert-butyl 4-[(6-bromoquinazolin-2-yl)amino]piperidine-1-carboxylate;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;tert-butyl 4-[[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-2-yl]amino]piperidine-1-carboxylate;1-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-3-[1-methyl-5-[2-(piperidin-4-ylamino)quinazolin-6-yl]pyrazol-3-yl]urea;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 159677990
1-[4-[[2-aminoethyl(methyl)amino]methyl]-3-(trifluoromethyl)phenyl]-3-[5-(2-aminoquinazolin-6-yl)-1H-pyrazol-3-yl]urea;[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]quinazolin-6-yl]boronic acid;1-(bromomethyl)-4-nitro-2-(trifluoromethyl)benzene;5-bromo-1-methylpyrazol-3-amine;6-bromoquinazolin-2-amine;bis(tert-butyl N-[6-(3-amino-1-methylpyrazol-5-yl)quinazolin-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate);tert-butyl N-[2-[[4-amino-2-(trifluoromethyl)phenyl]methyl-methylamino]ethyl]carbamate;tert-butyl N-(6-bromoquinazolin-2-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[2-(methylamino)ethyl]carbamate;tert-butyl N-[2-[methyl-[[4-nitro-2-(trifluoromethyl)phenyl]methyl]amino]ethyl]carbamate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
CID 159683940
1-[5-(1-Aminoisoquinolin-7-yl)-1-methylpyrazol-3-yl]-3-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]urea;1-[5-(1-aminoisoquinolin-7-yl)-1-methylpyrazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;1-[1-methyl-5-(3-methylisoquinolin-7-yl)pyrazol-3-yl]-3-[3-methyl-4-[(4-methylpiperazin-1-yl)methyl]phenyl]urea;1-[1-methyl-5-(2-methylpyrido[2,3-d]pyrimidin-6-yl)pyrazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;1-[1-methyl-5-(2-methylquinazolin-6-yl)pyrazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]urea;1-[1-methyl-5-(2-methylquinolin-7-yl)pyrazol-3-yl]-3-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea
CID 160237553
1-[5-[2-[(4-aminocyclohexyl)amino]quinazolin-6-yl]-1-methylpyrazol-3-yl]-3-[4-[(4-aminopiperidin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;1-(bromomethyl)-4-nitro-2-(trifluoromethyl)benzene;5-bromo-1-methylpyrazol-3-amine;1-(5-bromo-1-methylpyrazol-3-yl)-3-[4-[(4-methylpiperidin-1-yl)methyl]-3-(trifluoromethyl)phenyl]urea;tert-butyl N-[4-[[6-[1-methyl-3-[[4-[(4-methylpiperidin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoylamino]pyrazol-5-yl]quinazolin-2-yl]amino]cyclohexyl]carbamate;tert-butyl N-piperidin-4-ylcarbamate;tert-butyl N-[4-[[6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-2-yl]amino]cyclohexyl]carbamate;4-methyl-1-[[4-nitro-2-(trifluoromethyl)phenyl]methyl]piperidine;4-[(4-methylpiperidin-1-yl)methyl]-3-(trifluoromethyl)aniline
CID 160516262
6-Bromo-5-phenyl-1,2,4-triazin-3-amine;4-bromo-2-(trifluoromethyl)aniline;6-bromo-8-(trifluoromethyl)quinoline;bis(5-phenyl-6-[8-(trifluoromethyl)quinolin-6-yl]-1,2,4-triazin-3-amine);6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-8-(trifluoromethyl)quinoline
CID 160572430

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.CCc1cc(-c2cc(NC(=O)Nc3ccc(CN4CCN(C)CC4)c(C(F)(F)F)c3)nn2C)cc2cnc(N)nc12.CCc1cc(B2OC(C)(C)C(C)(C)O2)cc2cnc(N)nc12.CCc1cc(Br)cc2cnc(N)nc12.CN1CCN(Cc2ccc(NC(=O)Nc3cc(Br)n(C)n3)cc2C(F)(F)F)CC1.
What is the InChIKey of 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?
The InChIKey is KTHHEHVGANLLLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32F3N9O.C18H22BrF3N6O.C16H22BN3O2.C12H24B2O4.C10H10BrN3/c1-4-17-11-19(12-20-15-33-26(32)36-25(17)20)23-14-24(37-39(23)3)35-27(41)34-21-6-5-18(22(13-21)28(29,30)31)16-40-9-7-38(2)8-10-40;1-26-5-7-28(8-6-26)11-12-3-4-13(9-14(12)18(20,21)22)23-17(29)24-16-10-15(19)27(2)25-16;1-6-10-7-12(8-11-9-19-14(18)20-13(10)11)17-21-15(2,3)16(4,5)22-17;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14;1-2-6-3-8(11)4-7-5-13-10(12)14-9(6)7/h5-6,11-15H,4,7-10,16H2,1-3H3,(H2,32,33,36)(H2,34,35,37,41);3-4,9-10H,5-8,11H2,1-2H3,(H2,23,24,25,29);7-9H,6H2,1-5H3,(H2,18,19,20);1-8H3;3-5H,2H2,1H3,(H2,12,13,14).
What are the key properties of 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?
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 has a molecular weight of 1848.17 g/mol, XLogP of 15.04, 14 rotatable bonds, 7 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159234398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).