tert-butyl 4-(7-bromo-6-chloro-8-fluoroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl 4-[6-chloro-8-fluoro-7-(2-methoxy-6-methylphenyl)quinazolin-4-yl]piperazine-1-carboxylate;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;(2-fluoro-6-methoxyphenyl)boronic acid;prop-2-enoyl chloride;tribromoborane

C95H94B2Br4Cl5F7N16O13 — CID 158311059

IUPACtert-butyl 4-(7-bromo-6-chloro-8-fluoroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl 4-[6-chloro-8-fluoro-7-(2-methoxy-6-methylphenyl)quinazolin-4-yl]piperazine-1-carboxylate;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;(2-fluoro-6-methoxyphenyl)boronic acid;prop-2-enoyl chloride;tribromoborane
SMILESBrB(Br)Br.C=CC(=O)Cl.C=CC(=O)N1CCN(c2ncnc3c(F)c(-c4c(F)cccc4OC)c(Cl)cc23)CC1.C=CC(=O)N1CCN(c2ncnc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)CC1.CC(C)(C)OC(=O)N1CCN(c2ncnc3c(F)c(Br)c(Cl)cc23)CC1.COc1cccc(C)c1-c1c(Cl)cc2c(N3CCN(C(=O)OC(C)(C)C)CC3)ncnc2c1F.COc1cccc(F)c1B(O)O
InChIInChI=1S/C25H28ClFN4O3.C22H19ClF2N4O2.C21H17ClF2N4O2.C17H19BrClFN4O2.C7H8BFO3.C3H3ClO.BBr3/c1-15-7-6-8-18(33-5)19(15)20-17(26)13-16-22(21(20)27)28-14-29-23(16)30-9-11-31(12-10-30)24(32)34-25(2,3)4;1-3-17(30)28-7-9-29(10-8-28)22-13-11-14(23)18(20(25)21(13)26-12-27-22)19-15(24)5-4-6-16(19)31-2;1-2-16(30)27-6-8-28(9-7-27)21-12-10-13(22)17(19(24)20(12)25-11-26-21)18-14(23)4-3-5-15(18)29;1-17(2,3)26-16(25)24-6-4-23(5-7-24)15-10-8-11(19)12(18)13(20)14(10)21-9-22-15;1-12-6-4-2-3-5(9)7(6)8(10)11;1-2-3(4)5;2-1(3)4/h6-8,13-14H,9-12H2,1-5H3;3-6,11-12H,1,7-10H2,2H3;2-5,10-11,29H,1,6-9H2;8-9H,4-7H2,1-3H3;2-4,10-11H,1H3;2H,1H2;
InChIKeyGNRLHWQFIXJOCG-UHFFFAOYSA-N
MW2319.39 g/mol
LogP20.15
Rot. Bonds14

About tert-butyl 4-(7-bromo-6-chloro-8-fluoroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl 4-[6-chloro-8-fluoro-7-(2-methoxy-6-methylphenyl)quinazolin-4-yl]piperazine-1-carboxylate;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;(2-fluoro-6-methoxyphenyl)boronic acid;prop-2-enoyl chloride;tribromoborane

tert-butyl 4-(7-bromo-6-chloro-8-fluoroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl 4-[6-chloro-8-fluoro-7-(2-methoxy-6-methylphenyl)quinazolin-4-yl]piperazine-1-carboxylate;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;(2-fluoro-6-methoxyphenyl)boronic acid;prop-2-enoyl chloride;tribromoborane (PubChem CID 158311059) has the molecular formula C95H94B2Br4Cl5F7N16O13 and a molecular weight of 2319.39 g/mol. Its IUPAC name is tert-butyl 4-(7-bromo-6-chloro-8-fluoroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl 4-[6-chloro-8-fluoro-7-(2-methoxy-6-methylphenyl)quinazolin-4-yl]piperazine-1-carboxylate;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;(2-fluoro-6-methoxyphenyl)boronic acid;prop-2-enoyl chloride;tribromoborane.

Molecular Properties

Compound Nametert-butyl 4-(7-bromo-6-chloro-8-fluoroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl 4-[6-chloro-8-fluoro-7-(2-methoxy-6-methylphenyl)quinazolin-4-yl]piperazine-1-carboxylate;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;(2-fluoro-6-methoxyphenyl)boronic acid;prop-2-enoyl chloride;tribromoborane
PubChem CID158311059
Molecular FormulaC95H94B2Br4Cl5F7N16O13
Molecular Weight2319.39 g/mol
Exact Mass2312.24
IUPAC Nametert-butyl 4-(7-bromo-6-chloro-8-fluoroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl 4-[6-chloro-8-fluoro-7-(2-methoxy-6-methylphenyl)quinazolin-4-yl]piperazine-1-carboxylate;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;(2-fluoro-6-methoxyphenyl)boronic acid;prop-2-enoyl chloride;tribromoborane
SMILESBrB(Br)Br.C=CC(=O)Cl.C=CC(=O)N1CCN(c2ncnc3c(F)c(-c4c(F)cccc4OC)c(Cl)cc23)CC1.C=CC(=O)N1CCN(c2ncnc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)CC1.CC(C)(C)OC(=O)N1CCN(c2ncnc3c(F)c(Br)c(Cl)cc23)CC1.COc1cccc(C)c1-c1c(Cl)cc2c(N3CCN(C(=O)OC(C)(C)C)CC3)ncnc2c1F.COc1cccc(F)c1B(O)O
InChIInChI=1S/C25H28ClFN4O3.C22H19ClF2N4O2.C21H17ClF2N4O2.C17H19BrClFN4O2.C7H8BFO3.C3H3ClO.BBr3/c1-15-7-6-8-18(33-5)19(15)20-17(26)13-16-22(21(20)27)28-14-29-23(16)30-9-11-31(12-10-30)24(32)34-25(2,3)4;1-3-17(30)28-7-9-29(10-8-28)22-13-11-14(23)18(20(25)21(13)26-12-27-22)19-15(24)5-4-6-16(19)31-2;1-2-16(30)27-6-8-28(9-7-27)21-12-10-13(22)17(19(24)20(12)25-11-26-21)18-14(23)4-3-5-15(18)29;1-17(2,3)26-16(25)24-6-4-23(5-7-24)15-10-8-11(19)12(18)13(20)14(10)21-9-22-15;1-12-6-4-2-3-5(9)7(6)8(10)11;1-2-3(4)5;2-1(3)4/h6-8,13-14H,9-12H2,1-5H3;3-6,11-12H,1,7-10H2,2H3;2-5,10-11,29H,1,6-9H2;8-9H,4-7H2,1-3H3;2-4,10-11H,1H3;2H,1H2;
InChIKeyGNRLHWQFIXJOCG-UHFFFAOYSA-N
XLogP20.15
TPSA321.23 Ų
H-Bond Donors3
H-Bond Acceptors25
Rotatable Bonds14
Heavy Atoms142
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002319.39
LogP ≤ 520.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze tert-butyl 4-(7-bromo-6-chloro-8-fluoroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl 4-[6-chloro-8-fluoro-7-(2-methoxy-6-methylphenyl)quinazolin-4-yl]piperazine-1-carboxylate;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;(2-fluoro-6-methoxyphenyl)boronic acid;prop-2-enoyl chloride;tribromoborane with MolForge

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Related Compounds

2-amino-4-bromo-5-chloro-3-fluorobenzoic acid;7-bromo-6-chloro-8-fluoro-2-(trifluoromethyl)-3H-quinazolin-4-one;tert-butyl 4-[7-bromo-6-chloro-8-fluoro-2-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;2-[6-chloro-8-fluoro-4-piperidin-1-yl-2-(trifluoromethyl)quinazolin-7-yl]-3-fluorophenol;(2-fluoro-6-hydroxyphenyl)boronic acid;methane;prop-2-enoyl chloride;2,2,2-trifluoroacetamide
CID 158233152
7-bromo-6-chloro-5-(trifluoromethyl)-3H-quinazolin-4-one;tert-butyl 4-[7-bromo-6-chloro-5-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[6-chloro-7-(2-fluoro-6-methoxyphenyl)-5-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-[4-[6-chloro-7-(2-fluoro-6-hydroxyphenyl)-5-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-7-(2-fluoro-6-methoxyphenyl)-5-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;(2-fluoro-6-methoxyphenyl)boronic acid;prop-2-enoyl chloride;tribromoborane
CID 159075189
1-[(3S)-4-[2-amino-6-chloro-8-fluoro-7-(3-hydroxynaphthalen-1-yl)quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;4-[2-amino-6-chloro-8-fluoro-4-[(2S)-2-methylpiperidin-1-yl]quinazolin-7-yl]naphthalen-2-ol;7-bromo-6-chloro-N-[(2,4-dimethoxyphenyl)methyl]-8-fluoro-4-[(2S)-2-methylpiperidin-1-yl]quinazolin-2-amine;7-bromo-2,6-dichloro-8-fluoro-4-[(2S)-2-methylpiperidin-1-yl]quinazoline;7-bromo-2,4,6-trichloro-8-fluoroquinazoline;4-[6-chloro-2-[(2,4-dimethoxyphenyl)methylamino]-8-fluoro-4-[(2S)-2-methylpiperidin-1-yl]quinazolin-7-yl]naphthalen-2-ol;bis(N,N-diethylethanamine);(2,4-dimethoxyphenyl)methanamine;(3-hydroxynaphthalen-1-yl)boronic acid;(2S)-2-methylpiperidine;prop-2-enoyl chloride;2,2,2-trifluoroacetic acid
CID 159260972
acetic acid;7-bromo-6-chloro-5-(trifluoromethyl)-3H-quinazolin-4-one;tert-butyl 4-[7-bromo-6-chloro-5-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[6-chloro-7-(2-fluoro-6-methoxyphenyl)-5-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-[4-[6-chloro-7-(2-fluoro-6-methoxyphenyl)-5-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;2-ethoxyethanol;(2-fluoro-6-methoxyphenyl)boronic acid;methanimidamide;methyl 6-amino-4-bromo-3-chloro-2-(trifluoromethyl)benzoate;prop-2-enoyl chloride;tribromoborane
CID 159716704
4-[2-amino-6-chloro-8-fluoro-4-[(2S)-2-methylpiperidin-1-yl]quinazolin-7-yl]naphthalen-2-ol;7-bromo-6-chloro-N-[(2,4-dimethoxyphenyl)methyl]-8-fluoro-4-[(2S)-2-methylpiperidin-1-yl]quinazolin-2-amine;7-bromo-2,6-dichloro-8-fluoro-4-[(2S)-2-methylpiperidin-1-yl]quinazoline;7-bromo-2,4,6-trichloro-8-fluoroquinazoline;4-[6-chloro-2-[(2,4-dimethoxyphenyl)methylamino]-8-fluoro-4-[(2S)-2-methylpiperidin-1-yl]quinazolin-7-yl]naphthalen-2-ol;bis(N,N-diethylethanamine);(2,4-dimethoxyphenyl)methanamine;(3-hydroxynaphthalen-1-yl)boronic acid;(2S)-2-methylpiperidine;prop-2-enoyl chloride;2,2,2-trifluoroacetic acid
CID 160131740
1-[4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;tert-butyl (3S)-4-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2,8-difluoroquinazolin-4-yl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]quinazolin-4-yl]-3-methylpiperazine-1-carboxylate;6-[6-chloro-8-fluoro-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-4-[(2S)-2-methylpiperidin-1-yl]quinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine;bis(2-methyl-3,4-dihydro-1H-isoquinolin-5-ol);prop-2-enoyl chloride;1,2,3,4-tetrahydroisoquinolin-5-ol
CID 161972523
1-[(3S)-4-[7-[6-amino-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]quinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one;tert-butyl (3S)-4-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-2,8-difluoroquinazolin-4-yl]-3-methylpiperazine-1-carboxylate;tert-butyl (3S)-4-[7-[6-[bis[(4-methoxyphenyl)methyl]amino]-4-methyl-3-(trifluoromethyl)-2-pyridinyl]-6-chloro-8-fluoro-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]quinazolin-4-yl]-3-methylpiperazine-1-carboxylate;6-[6-chloro-8-fluoro-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-5-yl)oxy]-4-[(2S)-2-methylpiperidin-1-yl]quinazolin-7-yl]-4-methyl-5-(trifluoromethyl)pyridin-2-amine;bis(2-methyl-3,4-dihydro-1H-isoquinolin-5-ol);prop-2-enoyl chloride;1,2,3,4-tetrahydroisoquinolin-5-ol
CID 163761714
7-bromo-6-chloro-5-(trifluoromethyl)-3H-quinazolin-4-one;tert-butyl 4-[7-bromo-6-chloro-5-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl 4-[6-chloro-7-(2-fluoro-6-methoxyphenyl)-5-(trifluoromethyl)quinazolin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-[4-[6-chloro-7-(2-fluoro-6-methoxyphenyl)-5-(trifluoromethyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;2-ethoxyethanol;(2-fluoro-6-methoxyphenyl)boronic acid;hydroperoxyethene;methane;methanimidamide;methyl 6-amino-4-bromo-3-chloro-2-(trifluoromethyl)benzoate;prop-2-enoyl chloride;tribromoborane
CID 167658236
Tert-butyl 4-(7-bromo-3-carbamoyl-6-chloro-8-fluoroquinolin-4-yl)piperazine-1-carboxylate;tert-butyl 4-[3-carbamoyl-6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinolin-4-yl]piperazine-1-carboxylate;6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinoline-3-carboxamide;6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-4-(4-prop-2-enoylpiperazin-1-yl)quinoline-3-carboxamide;(2-fluoro-6-methoxyphenyl)boronic acid;methane;prop-2-enoyl chloride;tribromoborane
CID 157105246
acetic acid;2-amino-4-bromo-5-chloro-3-fluorobenzoic acid;7-bromo-6-chloro-8-fluoro-3H-quinazolin-4-one;7-bromo-4,6-dichloro-8-fluoroquinazoline;tert-butyl 4-(7-bromo-6-chloro-8-fluoroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl 4-[6-chloro-7-(2,3-difluoro-6-hydroxyphenyl)-8-fluoroquinazolin-4-yl]piperazine-1-carboxylate;tert-butyl piperazine-1-carboxylate;1-[4-[6-chloro-7-(2,3-difluoro-6-hydroxyphenyl)-8-fluoroquinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;deuterio(fluoro)methane;(2,3-difluoro-6-hydroxyphenyl)boronic acid;ethanol;methane;methanimidamide;prop-2-enoic acid;thionyl dichloride
CID 157138744
4-[2-(7-Bromo-6-chloro-8-fluoro-4-piperidin-1-ylquinazolin-2-yl)oxyethyl]morpholine;tert-butyl 4-(7-bromo-2,6-dichloro-8-fluoroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl 4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(2-morpholin-4-ylethoxy)quinazolin-4-yl]piperazine-1-carboxylate;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)-2-(2-morpholin-4-ylethoxy)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;(2-fluoro-6-hydroxyphenyl)boronic acid;2-morpholin-4-ylethanol;prop-2-enoyl chloride
CID 157244255
lithium;6-chloro-4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazoline;2-[6-chloro-4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-8-fluoroquinazolin-7-yl]-3-fluorophenol;[2-[6-chloro-4-[(3S,5R)-3,5-dimethyl-4-prop-2-enoylpiperazin-1-yl]-8-fluoroquinazolin-7-yl]-3-fluorophenyl] prop-2-enoate;1-[(2S,6R)-4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2,6-dimethylpiperazin-1-yl]prop-2-en-1-one;prop-2-enoyl chloride;tribromoborane;hydroxide
CID 157251669

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(7-bromo-6-chloro-8-fluoroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl 4-[6-chloro-8-fluoro-7-(2-methoxy-6-methylphenyl)quinazolin-4-yl]piperazine-1-carboxylate;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;(2-fluoro-6-methoxyphenyl)boronic acid;prop-2-enoyl chloride;tribromoborane?
The IUPAC name of tert-butyl 4-(7-bromo-6-chloro-8-fluoroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl 4-[6-chloro-8-fluoro-7-(2-methoxy-6-methylphenyl)quinazolin-4-yl]piperazine-1-carboxylate;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;(2-fluoro-6-methoxyphenyl)boronic acid;prop-2-enoyl chloride;tribromoborane (CID 158311059) is tert-butyl 4-(7-bromo-6-chloro-8-fluoroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl 4-[6-chloro-8-fluoro-7-(2-methoxy-6-methylphenyl)quinazolin-4-yl]piperazine-1-carboxylate;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;(2-fluoro-6-methoxyphenyl)boronic acid;prop-2-enoyl chloride;tribromoborane.
What is the SMILES notation for tert-butyl 4-(7-bromo-6-chloro-8-fluoroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl 4-[6-chloro-8-fluoro-7-(2-methoxy-6-methylphenyl)quinazolin-4-yl]piperazine-1-carboxylate;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;(2-fluoro-6-methoxyphenyl)boronic acid;prop-2-enoyl chloride;tribromoborane?
The canonical SMILES for tert-butyl 4-(7-bromo-6-chloro-8-fluoroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl 4-[6-chloro-8-fluoro-7-(2-methoxy-6-methylphenyl)quinazolin-4-yl]piperazine-1-carboxylate;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;(2-fluoro-6-methoxyphenyl)boronic acid;prop-2-enoyl chloride;tribromoborane is BrB(Br)Br.C=CC(=O)Cl.C=CC(=O)N1CCN(c2ncnc3c(F)c(-c4c(F)cccc4OC)c(Cl)cc23)CC1.C=CC(=O)N1CCN(c2ncnc3c(F)c(-c4c(O)cccc4F)c(Cl)cc23)CC1.CC(C)(C)OC(=O)N1CCN(c2ncnc3c(F)c(Br)c(Cl)cc23)CC1.COc1cccc(C)c1-c1c(Cl)cc2c(N3CCN(C(=O)OC(C)(C)C)CC3)ncnc2c1F.COc1cccc(F)c1B(O)O.
What is the InChIKey of tert-butyl 4-(7-bromo-6-chloro-8-fluoroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl 4-[6-chloro-8-fluoro-7-(2-methoxy-6-methylphenyl)quinazolin-4-yl]piperazine-1-carboxylate;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;(2-fluoro-6-methoxyphenyl)boronic acid;prop-2-enoyl chloride;tribromoborane?
The InChIKey is GNRLHWQFIXJOCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClFN4O3.C22H19ClF2N4O2.C21H17ClF2N4O2.C17H19BrClFN4O2.C7H8BFO3.C3H3ClO.BBr3/c1-15-7-6-8-18(33-5)19(15)20-17(26)13-16-22(21(20)27)28-14-29-23(16)30-9-11-31(12-10-30)24(32)34-25(2,3)4;1-3-17(30)28-7-9-29(10-8-28)22-13-11-14(23)18(20(25)21(13)26-12-27-22)19-15(24)5-4-6-16(19)31-2;1-2-16(30)27-6-8-28(9-7-27)21-12-10-13(22)17(19(24)20(12)25-11-26-21)18-14(23)4-3-5-15(18)29;1-17(2,3)26-16(25)24-6-4-23(5-7-24)15-10-8-11(19)12(18)13(20)14(10)21-9-22-15;1-12-6-4-2-3-5(9)7(6)8(10)11;1-2-3(4)5;2-1(3)4/h6-8,13-14H,9-12H2,1-5H3;3-6,11-12H,1,7-10H2,2H3;2-5,10-11,29H,1,6-9H2;8-9H,4-7H2,1-3H3;2-4,10-11H,1H3;2H,1H2;.
What are the key properties of tert-butyl 4-(7-bromo-6-chloro-8-fluoroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl 4-[6-chloro-8-fluoro-7-(2-methoxy-6-methylphenyl)quinazolin-4-yl]piperazine-1-carboxylate;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;(2-fluoro-6-methoxyphenyl)boronic acid;prop-2-enoyl chloride;tribromoborane?
tert-butyl 4-(7-bromo-6-chloro-8-fluoroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl 4-[6-chloro-8-fluoro-7-(2-methoxy-6-methylphenyl)quinazolin-4-yl]piperazine-1-carboxylate;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;(2-fluoro-6-methoxyphenyl)boronic acid;prop-2-enoyl chloride;tribromoborane has a molecular weight of 2319.39 g/mol, XLogP of 20.15, 14 rotatable bonds, 3 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(7-bromo-6-chloro-8-fluoroquinazolin-4-yl)piperazine-1-carboxylate;tert-butyl 4-[6-chloro-8-fluoro-7-(2-methoxy-6-methylphenyl)quinazolin-4-yl]piperazine-1-carboxylate;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;(2-fluoro-6-methoxyphenyl)boronic acid;prop-2-enoyl chloride;tribromoborane is sourced from PubChem (CID 158311059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).