bis(2-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-(2-quinazolin-5-ylethynyl)phenyl]ethanone);2-[4-[(1-methylidene-1-oxo-1,4-thiazinan-4-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-(2-quinazolin-5-ylethynyl)phenyl]ethanone;2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-(2-quinazolin-5-ylethynyl)phenyl]ethanone;1-[4-methyl-3-(2-quinazolin-5-ylethynyl)phenyl]-2-[4-[(4-propylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone

C162H144F15N19O6S — CID 159636298

IUPACbis(2-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-(2-quinazolin-5-ylethynyl)phenyl]ethanone);2-[4-[(1-methylidene-1-oxo-1,4-thiazinan-4-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-(2-quinazolin-5-ylethynyl)phenyl]ethanone;2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-(2-quinazolin-5-ylethynyl)phenyl]ethanone;1-[4-methyl-3-(2-quinazolin-5-ylethynyl)phenyl]-2-[4-[(4-propylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone
SMILESC=S1(=O)CCN(Cc2ccc(CC(=O)c3ccc(C)c(C#Cc4cccc5ncncc45)c3)cc2C(F)(F)F)CC1.CCCN1CCN(Cc2ccc(CC(=O)c3ccc(C)c(C#Cc4cccc5ncncc45)c3)cc2C(F)(F)F)CC1.Cc1ccc(C(=O)Cc2ccc(CN3CC[C@@H](N(C)C)C3)c(C(F)(F)F)c2)cc1C#Cc1cccc2ncncc12.Cc1ccc(C(=O)Cc2ccc(CN3CC[C@@H](N(C)C)C3)c(C(F)(F)F)c2)cc1C#Cc1cccc2ncncc12.Cc1cn(-c2cc(CC(=O)c3ccc(C)c(C#Cc4cccc5ncncc45)c3)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C34H33F3N4O.2C33H31F3N4O.C32H28F3N3O2S.C30H21F3N4O/c1-3-13-40-14-16-41(17-15-40)22-29-10-8-25(18-31(29)34(35,36)37)19-33(42)28-9-7-24(2)27(20-28)12-11-26-5-4-6-32-30(26)21-38-23-39-32;2*1-22-7-9-26(17-25(22)12-11-24-5-4-6-31-29(24)18-37-21-38-31)32(41)16-23-8-10-27(30(15-23)33(34,35)36)19-40-14-13-28(20-40)39(2)3;1-22-6-8-26(18-25(22)11-10-24-4-3-5-30-28(24)19-36-21-37-30)31(39)17-23-7-9-27(29(16-23)32(33,34)35)20-38-12-14-41(2,40)15-13-38;1-19-6-7-24(13-23(19)9-8-22-4-3-5-28-27(22)15-34-17-35-28)29(38)12-21-10-25(30(31,32)33)14-26(11-21)37-16-20(2)36-18-37/h4-10,18,20-21,23H,3,13-17,19,22H2,1-2H3;2*4-10,15,17-18,21,28H,13-14,16,19-20H2,1-3H3;3-9,16,18-19,21H,2,12-15,17,20H2,1H3;3-7,10-11,13-18H,12H2,1-2H3/t;2*28-;;/m.11../s1
InChIKeyMPUCSTWNXMTSLR-VIVDHMTNSA-N
MW2770.10 g/mol
LogP29.74
Rot. Bonds28

About bis(2-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-(2-quinazolin-5-ylethynyl)phenyl]ethanone);2-[4-[(1-methylidene-1-oxo-1,4-thiazinan-4-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-(2-quinazolin-5-ylethynyl)phenyl]ethanone;2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-(2-quinazolin-5-ylethynyl)phenyl]ethanone;1-[4-methyl-3-(2-quinazolin-5-ylethynyl)phenyl]-2-[4-[(4-propylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone

bis(2-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-(2-quinazolin-5-ylethynyl)phenyl]ethanone);2-[4-[(1-methylidene-1-oxo-1,4-thiazinan-4-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-(2-quinazolin-5-ylethynyl)phenyl]ethanone;2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-(2-quinazolin-5-ylethynyl)phenyl]ethanone;1-[4-methyl-3-(2-quinazolin-5-ylethynyl)phenyl]-2-[4-[(4-propylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone (PubChem CID 159636298) has the molecular formula C162H144F15N19O6S and a molecular weight of 2770.10 g/mol. Its IUPAC name is bis(2-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-(2-quinazolin-5-ylethynyl)phenyl]ethanone);2-[4-[(1-methylidene-1-oxo-1,4-thiazinan-4-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-(2-quinazolin-5-ylethynyl)phenyl]ethanone;2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-(2-quinazolin-5-ylethynyl)phenyl]ethanone;1-[4-methyl-3-(2-quinazolin-5-ylethynyl)phenyl]-2-[4-[(4-propylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone.

Molecular Properties

Compound Namebis(2-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-(2-quinazolin-5-ylethynyl)phenyl]ethanone);2-[4-[(1-methylidene-1-oxo-1,4-thiazinan-4-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-(2-quinazolin-5-ylethynyl)phenyl]ethanone;2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-(2-quinazolin-5-ylethynyl)phenyl]ethanone;1-[4-methyl-3-(2-quinazolin-5-ylethynyl)phenyl]-2-[4-[(4-propylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone
PubChem CID159636298
Molecular FormulaC162H144F15N19O6S
Molecular Weight2770.10 g/mol
Exact Mass2768.10
IUPAC Namebis(2-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-(2-quinazolin-5-ylethynyl)phenyl]ethanone);2-[4-[(1-methylidene-1-oxo-1,4-thiazinan-4-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-(2-quinazolin-5-ylethynyl)phenyl]ethanone;2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-(2-quinazolin-5-ylethynyl)phenyl]ethanone;1-[4-methyl-3-(2-quinazolin-5-ylethynyl)phenyl]-2-[4-[(4-propylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone
SMILESC=S1(=O)CCN(Cc2ccc(CC(=O)c3ccc(C)c(C#Cc4cccc5ncncc45)c3)cc2C(F)(F)F)CC1.CCCN1CCN(Cc2ccc(CC(=O)c3ccc(C)c(C#Cc4cccc5ncncc45)c3)cc2C(F)(F)F)CC1.Cc1ccc(C(=O)Cc2ccc(CN3CC[C@@H](N(C)C)C3)c(C(F)(F)F)c2)cc1C#Cc1cccc2ncncc12.Cc1ccc(C(=O)Cc2ccc(CN3CC[C@@H](N(C)C)C3)c(C(F)(F)F)c2)cc1C#Cc1cccc2ncncc12.Cc1cn(-c2cc(CC(=O)c3ccc(C)c(C#Cc4cccc5ncncc45)c3)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C34H33F3N4O.2C33H31F3N4O.C32H28F3N3O2S.C30H21F3N4O/c1-3-13-40-14-16-41(17-15-40)22-29-10-8-25(18-31(29)34(35,36)37)19-33(42)28-9-7-24(2)27(20-28)12-11-26-5-4-6-32-30(26)21-38-23-39-32;2*1-22-7-9-26(17-25(22)12-11-24-5-4-6-31-29(24)18-37-21-38-31)32(41)16-23-8-10-27(30(15-23)33(34,35)36)19-40-14-13-28(20-40)39(2)3;1-22-6-8-26(18-25(22)11-10-24-4-3-5-30-28(24)19-36-21-37-30)31(39)17-23-7-9-27(29(16-23)32(33,34)35)20-38-12-14-41(2,40)15-13-38;1-19-6-7-24(13-23(19)9-8-22-4-3-5-28-27(22)15-34-17-35-28)29(38)12-21-10-25(30(31,32)33)14-26(11-21)37-16-20(2)36-18-37/h4-10,18,20-21,23H,3,13-17,19,22H2,1-2H3;2*4-10,15,17-18,21,28H,13-14,16,19-20H2,1-3H3;3-9,16,18-19,21H,2,12-15,17,20H2,1H3;3-7,10-11,13-18H,12H2,1-2H3/t;2*28-;;/m.11../s1
InChIKeyMPUCSTWNXMTSLR-VIVDHMTNSA-N
XLogP29.74
TPSA271.82 Ų
H-Bond Donors
H-Bond Acceptors25
Rotatable Bonds28
Heavy Atoms203
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002770.10
LogP ≤ 529.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

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

Analyze bis(2-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-(2-quinazolin-5-ylethynyl)phenyl]ethanone);2-[4-[(1-methylidene-1-oxo-1,4-thiazinan-4-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-(2-quinazolin-5-ylethynyl)phenyl]ethanone;2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-(2-quinazolin-5-ylethynyl)phenyl]ethanone;1-[4-methyl-3-(2-quinazolin-5-ylethynyl)phenyl]-2-[4-[(4-propylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone with MolForge

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Related Compounds

7-[(1,1-Dioxo-1,4-thiazinan-4-yl)methyl]-4-(4-fluorophenyl)quinoline-2-carboxamide;4-(4-fluorophenyl)-7-[[4-(4-methylimidazol-1-yl)piperidin-1-yl]methyl]quinoline-2-carboxamide;4-(4-fluorophenyl)-7-[(4-methylpiperazin-1-yl)methyl]quinoline-2-carboxamide;4-(4-fluorophenyl)-7-[[3-(1,2,4-triazol-1-yl)piperidin-1-yl]methyl]quinoline-2-carboxamide;4-(4-fluorophenyl)-7-[[3-(trifluoromethyl)piperidin-1-yl]methyl]quinoline-2-carboxamide
CID 157265638
bis(butane-1-sulfonic acid);tris(4-methyl-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]benzamide);bis(sulfur trioxide)
CID 157411634
2-[4-[(4-Methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-(2-pyrimidin-5-ylethynyl)phenyl]ethanone;2-[4-[(3-methylpiperidin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-(2-pyrimidin-5-ylethynyl)phenyl]ethanone;1-[4-methyl-3-(2-pyrimidin-5-ylethynyl)phenyl]-2-[3-[4-(pyrrolidin-1-ylmethyl)imidazol-1-yl]-5-(trifluoromethyl)phenyl]ethanone;1-[4-methyl-3-(2-pyrimidin-5-ylethynyl)phenyl]-2-[3-(pyrrol-1-ylmethyl)-5-(trifluoromethyl)phenyl]ethanone
CID 157957577
tert-butyl 5-[2-[5-[2-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]acetyl]-2-methylphenyl]ethynyl]-3,4-dihydro-2H-1,7-naphthyridine-1-carboxylate;2-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-[2-[5-(pyrrolidin-1-ylmethyl)-3-pyridinyl]ethynyl]phenyl]ethanone;N-[4-[2-[2-methyl-5-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]ethynyl]isoquinolin-8-yl]acetamide
CID 158238411
1-[3-[2-(2-Amino-1-methylbenzimidazol-5-yl)ethynyl]-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;2-[4-[[4-(dimethylamino)piperidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-(2-quinoxalin-6-ylethynyl)phenyl]ethanone;2-[3-fluoro-4-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-[4-methyl-3-(2-quinazolin-5-ylethynyl)phenyl]ethanone;1-[4-fluoro-3-(2-quinazolin-5-ylethynyl)phenyl]-2-[3-(3-methylpyrrol-1-yl)-5-(trifluoromethyl)phenyl]ethanone;2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-(2-quinoxalin-6-ylethynyl)phenyl]ethanone
CID 159032999
1-[3-[2-(6-Aminopyrazin-2-yl)ethynyl]-4-methylphenyl]-2-[3-(morpholin-4-ylmethyl)-5-(trifluoromethyl)phenyl]ethanone;1-cyano-2-[5-[2-[2-methyl-5-[2-[4-(morpholin-4-ylmethyl)-3-(trifluoromethyl)phenyl]acetyl]phenyl]ethynyl]-2-pyridinyl]guanidine;2-[4-(imidazol-1-ylmethyl)-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-(2-pyrazin-2-ylethynyl)phenyl]ethanone;1-[4-methyl-3-[2-(1,6-naphthyridin-8-yl)ethynyl]phenyl]-2-[3-(pyrrolidin-1-ylmethyl)-5-(trifluoromethyl)phenyl]ethanone
CID 160016355
(E)-5-(dimethylamino)-1-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]pent-3-en-2-one;1-[2-(4-methylimidazol-1-yl)-4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]but-3-en-2-one;1-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]but-3-en-2-one;(E)-1-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]phenyl]pent-3-en-2-one;1-[4-[2-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)methyl]phenyl]acetyl]-2-(trifluoromethyl)phenyl]but-3-en-2-one
CID 160089924
2-[3-cyclohexyl-5-[(4-methylpiperazin-1-yl)methyl]phenyl]-1-(4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone;2-[3-[[2-(dimethylamino)ethyl-methylamino]methyl]-5-(trifluoromethyl)phenyl]-1-(4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone;2-[3-[(dimethylamino)methyl]-5-(trifluoromethyl)phenyl]-1-(4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone;2-[3-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-5-(trifluoromethyl)phenyl]-1-(4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone;2-[3-[[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-5-(trifluoromethyl)phenyl]-1-(4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone;2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-(4-methyl-2-pyrimidin-5-yl-3,4-dihydro-1H-isoquinolin-7-yl)ethanone
CID 161093419
1-[3-[2-(1-amino-7H-cyclopenta[c]pyridin-4-yl)ethynyl]-4-methylphenyl]-2-[3-[(3S)-3-[(dimethylamino)methyl]pyrrolidin-1-yl]-5-(trifluoromethyl)phenyl]ethanone;N-[3-[2-(1-aminoisoquinolin-4-yl)ethynyl]-4-methylphenyl]-3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzamide;2-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-[2-[4-(methylamino)-3H-pyrrolo[3,2-c]pyridin-7-yl]ethynyl]phenyl]ethanone
CID 161291366
3-[2-[6-(2-amino-2-oxoethyl)-3-pyridinyl]ethynyl]-4-methyl-N-[4-[(4-propan-2-ylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;N-[3-[2-[8-(carbamoylamino)isoquinolin-4-yl]ethynyl]-4-methylphenyl]-3-imidazol-1-yl-5-(trifluoromethyl)benzamide;3-imidazol-1-yl-N-[4-methyl-3-(2-pyridin-3-ylethynyl)phenyl]-5-(trifluoromethyl)benzamide
CID 161502726
1-[3-[2-(3-Amino-1,2,4-triazin-5-yl)ethynyl]-4-methylphenyl]-2-[3-imidazol-1-yl-5-(trifluoromethyl)phenyl]ethanone;1-[3-(2-cinnolin-4-ylethynyl)-4-methylphenyl]-2-[2-(2-pyrrolidin-1-ylethylamino)-5-(trifluoromethyl)phenyl]ethanone;2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-(2-pyridin-3-ylethynyl)phenyl]ethanone;2-[5-[2-[2-methyl-5-[2-[4-(trifluoromethyl)-2-pyridinyl]acetyl]phenyl]ethynyl]pyrimidin-2-yl]acetamide
CID 161622400
1-[3-[2-(2-Aminoquinazolin-7-yl)ethynyl]-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[3-[2-(4-aminoquinazolin-7-yl)ethynyl]-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[4-methyl-3-[2-[4-(methylamino)quinazolin-7-yl]ethynyl]phenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[4-methyl-3-[2-[4-(methylamino)quinazolin-7-yl]ethynyl]phenyl]-2-[4-[(4-propylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[4-methyl-3-[2-(2-methylquinazolin-7-yl)ethynyl]phenyl]-2-[4-[(4-propylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone
CID 162225195

Frequently Asked Questions

What is the IUPAC name of bis(2-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-(2-quinazolin-5-ylethynyl)phenyl]ethanone);2-[4-[(1-methylidene-1-oxo-1,4-thiazinan-4-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-(2-quinazolin-5-ylethynyl)phenyl]ethanone;2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-(2-quinazolin-5-ylethynyl)phenyl]ethanone;1-[4-methyl-3-(2-quinazolin-5-ylethynyl)phenyl]-2-[4-[(4-propylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone?
The IUPAC name of bis(2-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-(2-quinazolin-5-ylethynyl)phenyl]ethanone);2-[4-[(1-methylidene-1-oxo-1,4-thiazinan-4-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-(2-quinazolin-5-ylethynyl)phenyl]ethanone;2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-(2-quinazolin-5-ylethynyl)phenyl]ethanone;1-[4-methyl-3-(2-quinazolin-5-ylethynyl)phenyl]-2-[4-[(4-propylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone (CID 159636298) is bis(2-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-(2-quinazolin-5-ylethynyl)phenyl]ethanone);2-[4-[(1-methylidene-1-oxo-1,4-thiazinan-4-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-(2-quinazolin-5-ylethynyl)phenyl]ethanone;2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-(2-quinazolin-5-ylethynyl)phenyl]ethanone;1-[4-methyl-3-(2-quinazolin-5-ylethynyl)phenyl]-2-[4-[(4-propylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone.
What is the SMILES notation for bis(2-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-(2-quinazolin-5-ylethynyl)phenyl]ethanone);2-[4-[(1-methylidene-1-oxo-1,4-thiazinan-4-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-(2-quinazolin-5-ylethynyl)phenyl]ethanone;2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-(2-quinazolin-5-ylethynyl)phenyl]ethanone;1-[4-methyl-3-(2-quinazolin-5-ylethynyl)phenyl]-2-[4-[(4-propylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone?
The canonical SMILES for bis(2-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-(2-quinazolin-5-ylethynyl)phenyl]ethanone);2-[4-[(1-methylidene-1-oxo-1,4-thiazinan-4-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-(2-quinazolin-5-ylethynyl)phenyl]ethanone;2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-(2-quinazolin-5-ylethynyl)phenyl]ethanone;1-[4-methyl-3-(2-quinazolin-5-ylethynyl)phenyl]-2-[4-[(4-propylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone is C=S1(=O)CCN(Cc2ccc(CC(=O)c3ccc(C)c(C#Cc4cccc5ncncc45)c3)cc2C(F)(F)F)CC1.CCCN1CCN(Cc2ccc(CC(=O)c3ccc(C)c(C#Cc4cccc5ncncc45)c3)cc2C(F)(F)F)CC1.Cc1ccc(C(=O)Cc2ccc(CN3CC[C@@H](N(C)C)C3)c(C(F)(F)F)c2)cc1C#Cc1cccc2ncncc12.Cc1ccc(C(=O)Cc2ccc(CN3CC[C@@H](N(C)C)C3)c(C(F)(F)F)c2)cc1C#Cc1cccc2ncncc12.Cc1cn(-c2cc(CC(=O)c3ccc(C)c(C#Cc4cccc5ncncc45)c3)cc(C(F)(F)F)c2)cn1.
What is the InChIKey of bis(2-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-(2-quinazolin-5-ylethynyl)phenyl]ethanone);2-[4-[(1-methylidene-1-oxo-1,4-thiazinan-4-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-(2-quinazolin-5-ylethynyl)phenyl]ethanone;2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-(2-quinazolin-5-ylethynyl)phenyl]ethanone;1-[4-methyl-3-(2-quinazolin-5-ylethynyl)phenyl]-2-[4-[(4-propylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone?
The InChIKey is MPUCSTWNXMTSLR-VIVDHMTNSA-N. The full InChI is InChI=1S/C34H33F3N4O.2C33H31F3N4O.C32H28F3N3O2S.C30H21F3N4O/c1-3-13-40-14-16-41(17-15-40)22-29-10-8-25(18-31(29)34(35,36)37)19-33(42)28-9-7-24(2)27(20-28)12-11-26-5-4-6-32-30(26)21-38-23-39-32;2*1-22-7-9-26(17-25(22)12-11-24-5-4-6-31-29(24)18-37-21-38-31)32(41)16-23-8-10-27(30(15-23)33(34,35)36)19-40-14-13-28(20-40)39(2)3;1-22-6-8-26(18-25(22)11-10-24-4-3-5-30-28(24)19-36-21-37-30)31(39)17-23-7-9-27(29(16-23)32(33,34)35)20-38-12-14-41(2,40)15-13-38;1-19-6-7-24(13-23(19)9-8-22-4-3-5-28-27(22)15-34-17-35-28)29(38)12-21-10-25(30(31,32)33)14-26(11-21)37-16-20(2)36-18-37/h4-10,18,20-21,23H,3,13-17,19,22H2,1-2H3;2*4-10,15,17-18,21,28H,13-14,16,19-20H2,1-3H3;3-9,16,18-19,21H,2,12-15,17,20H2,1H3;3-7,10-11,13-18H,12H2,1-2H3/t;2*28-;;/m.11../s1.
What are the key properties of bis(2-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-(2-quinazolin-5-ylethynyl)phenyl]ethanone);2-[4-[(1-methylidene-1-oxo-1,4-thiazinan-4-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-(2-quinazolin-5-ylethynyl)phenyl]ethanone;2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-(2-quinazolin-5-ylethynyl)phenyl]ethanone;1-[4-methyl-3-(2-quinazolin-5-ylethynyl)phenyl]-2-[4-[(4-propylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone?
bis(2-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-(2-quinazolin-5-ylethynyl)phenyl]ethanone);2-[4-[(1-methylidene-1-oxo-1,4-thiazinan-4-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-(2-quinazolin-5-ylethynyl)phenyl]ethanone;2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-(2-quinazolin-5-ylethynyl)phenyl]ethanone;1-[4-methyl-3-(2-quinazolin-5-ylethynyl)phenyl]-2-[4-[(4-propylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone has a molecular weight of 2770.10 g/mol, XLogP of 29.74, 28 rotatable bonds, 0 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-[4-[[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-(2-quinazolin-5-ylethynyl)phenyl]ethanone);2-[4-[(1-methylidene-1-oxo-1,4-thiazinan-4-yl)methyl]-3-(trifluoromethyl)phenyl]-1-[4-methyl-3-(2-quinazolin-5-ylethynyl)phenyl]ethanone;2-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]-1-[4-methyl-3-(2-quinazolin-5-ylethynyl)phenyl]ethanone;1-[4-methyl-3-(2-quinazolin-5-ylethynyl)phenyl]-2-[4-[(4-propylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone is sourced from PubChem (CID 159636298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).