3-[2-(2-acetamidoquinazolin-7-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;1-[3-[2-(2-ethyl-5-fluoroquinazolin-7-yl)ethynyl]-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[3-[2-(2-ethylquinazolin-7-yl)ethynyl]-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[5-fluoro-7-[2-[2-methyl-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]phenyl]ethynyl]quinazolin-2-yl]propan-2-one;7-[2-[2-methyl-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]phenyl]ethynyl]-3H-quinazolin-4-one

C168H157F17N22O8 — CID 158046324

IUPAC3-[2-(2-acetamidoquinazolin-7-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;1-[3-[2-(2-ethyl-5-fluoroquinazolin-7-yl)ethynyl]-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[3-[2-(2-ethylquinazolin-7-yl)ethynyl]-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[5-fluoro-7-[2-[2-methyl-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]phenyl]ethynyl]quinazolin-2-yl]propan-2-one;7-[2-[2-methyl-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]phenyl]ethynyl]-3H-quinazolin-4-one
SMILESCC(=O)Cc1ncc2c(F)cc(C#Cc3cc(C(=O)Cc4ccc(CN5CCN(C)CC5)c(C(F)(F)F)c4)ccc3C)cc2n1.CC(=O)Nc1ncc2ccc(C#Cc3cc(C(=O)Nc4ccc(CN5CCN(C)CC5)c(C(F)(F)F)c4)ccc3C)cc2n1.CCc1ncc2c(F)cc(C#Cc3cc(C(=O)Cc4ccc(CN5CCN(C)CC5)c(C(F)(F)F)c4)ccc3C)cc2n1.CCc1ncc2ccc(C#Cc3cc(C(=O)Cc4ccc(CN5CCN(C)CC5)c(C(F)(F)F)c4)ccc3C)cc2n1.Cc1ccc(C(=O)Cc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1ccc2c(=O)[nH]cnc2c1
InChIInChI=1S/C35H32F4N4O2.C34H32F4N4O.C34H33F3N4O.C33H31F3N6O2.C32H29F3N4O2/c1-22-4-7-27(19-26(22)8-5-25-16-31(36)29-20-40-34(14-23(2)44)41-32(29)17-25)33(45)18-24-6-9-28(30(15-24)35(37,38)39)21-43-12-10-42(3)11-13-43;1-4-33-39-20-28-30(35)16-24(17-31(28)40-33)6-9-25-19-26(8-5-22(25)2)32(43)18-23-7-10-27(29(15-23)34(36,37)38)21-42-13-11-41(3)12-14-42;1-4-33-38-21-28-11-7-24(18-31(28)39-33)6-10-26-20-27(9-5-23(26)2)32(42)19-25-8-12-29(30(17-25)34(35,36)37)22-41-15-13-40(3)14-16-41;1-21-4-7-25(17-24(21)8-5-23-6-9-26-19-37-32(38-22(2)43)40-30(26)16-23)31(44)39-28-11-10-27(29(18-28)33(34,35)36)20-42-14-12-41(3)13-15-42;1-21-3-7-25(18-24(21)8-4-22-6-10-27-29(16-22)36-20-37-31(27)41)30(40)17-23-5-9-26(28(15-23)32(33,34)35)19-39-13-11-38(2)12-14-39/h4,6-7,9,15-17,19-20H,10-14,18,21H2,1-3H3;5,7-8,10,15-17,19-20H,4,11-14,18,21H2,1-3H3;5,7-9,11-12,17-18,20-21H,4,13-16,19,22H2,1-3H3;4,6-7,9-11,16-19H,12-15,20H2,1-3H3,(H,39,44)(H,37,38,40,43);3,5-7,9-10,15-16,18,20H,11-14,17,19H2,1-2H3,(H,36,37,41)
InChIKeyFIYMMGKDAXRZKX-UHFFFAOYSA-N
MW2935.22 g/mol
LogP28.26
Rot. Bonds29

About 3-[2-(2-acetamidoquinazolin-7-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;1-[3-[2-(2-ethyl-5-fluoroquinazolin-7-yl)ethynyl]-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[3-[2-(2-ethylquinazolin-7-yl)ethynyl]-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[5-fluoro-7-[2-[2-methyl-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]phenyl]ethynyl]quinazolin-2-yl]propan-2-one;7-[2-[2-methyl-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]phenyl]ethynyl]-3H-quinazolin-4-one

3-[2-(2-acetamidoquinazolin-7-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;1-[3-[2-(2-ethyl-5-fluoroquinazolin-7-yl)ethynyl]-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[3-[2-(2-ethylquinazolin-7-yl)ethynyl]-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[5-fluoro-7-[2-[2-methyl-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]phenyl]ethynyl]quinazolin-2-yl]propan-2-one;7-[2-[2-methyl-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]phenyl]ethynyl]-3H-quinazolin-4-one (PubChem CID 158046324) has the molecular formula C168H157F17N22O8 and a molecular weight of 2935.22 g/mol. Its IUPAC name is 3-[2-(2-acetamidoquinazolin-7-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;1-[3-[2-(2-ethyl-5-fluoroquinazolin-7-yl)ethynyl]-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[3-[2-(2-ethylquinazolin-7-yl)ethynyl]-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[5-fluoro-7-[2-[2-methyl-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]phenyl]ethynyl]quinazolin-2-yl]propan-2-one;7-[2-[2-methyl-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]phenyl]ethynyl]-3H-quinazolin-4-one.

Molecular Properties

Compound Name3-[2-(2-acetamidoquinazolin-7-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;1-[3-[2-(2-ethyl-5-fluoroquinazolin-7-yl)ethynyl]-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[3-[2-(2-ethylquinazolin-7-yl)ethynyl]-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[5-fluoro-7-[2-[2-methyl-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]phenyl]ethynyl]quinazolin-2-yl]propan-2-one;7-[2-[2-methyl-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]phenyl]ethynyl]-3H-quinazolin-4-one
PubChem CID158046324
Molecular FormulaC168H157F17N22O8
Molecular Weight2935.22 g/mol
Exact Mass2933.23
IUPAC Name3-[2-(2-acetamidoquinazolin-7-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;1-[3-[2-(2-ethyl-5-fluoroquinazolin-7-yl)ethynyl]-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[3-[2-(2-ethylquinazolin-7-yl)ethynyl]-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[5-fluoro-7-[2-[2-methyl-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]phenyl]ethynyl]quinazolin-2-yl]propan-2-one;7-[2-[2-methyl-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]phenyl]ethynyl]-3H-quinazolin-4-one
SMILESCC(=O)Cc1ncc2c(F)cc(C#Cc3cc(C(=O)Cc4ccc(CN5CCN(C)CC5)c(C(F)(F)F)c4)ccc3C)cc2n1.CC(=O)Nc1ncc2ccc(C#Cc3cc(C(=O)Nc4ccc(CN5CCN(C)CC5)c(C(F)(F)F)c4)ccc3C)cc2n1.CCc1ncc2c(F)cc(C#Cc3cc(C(=O)Cc4ccc(CN5CCN(C)CC5)c(C(F)(F)F)c4)ccc3C)cc2n1.CCc1ncc2ccc(C#Cc3cc(C(=O)Cc4ccc(CN5CCN(C)CC5)c(C(F)(F)F)c4)ccc3C)cc2n1.Cc1ccc(C(=O)Cc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1ccc2c(=O)[nH]cnc2c1
InChIInChI=1S/C35H32F4N4O2.C34H32F4N4O.C34H33F3N4O.C33H31F3N6O2.C32H29F3N4O2/c1-22-4-7-27(19-26(22)8-5-25-16-31(36)29-20-40-34(14-23(2)44)41-32(29)17-25)33(45)18-24-6-9-28(30(15-24)35(37,38)39)21-43-12-10-42(3)11-13-43;1-4-33-39-20-28-30(35)16-24(17-31(28)40-33)6-9-25-19-26(8-5-22(25)2)32(43)18-23-7-10-27(29(15-23)34(36,37)38)21-42-13-11-41(3)12-14-42;1-4-33-38-21-28-11-7-24(18-31(28)39-33)6-10-26-20-27(9-5-23(26)2)32(42)19-25-8-12-29(30(17-25)34(35,36)37)22-41-15-13-40(3)14-16-41;1-21-4-7-25(17-24(21)8-5-23-6-9-26-19-37-32(38-22(2)43)40-30(26)16-23)31(44)39-28-11-10-27(29(18-28)33(34,35)36)20-42-14-12-41(3)13-15-42;1-21-3-7-25(18-24(21)8-4-22-6-10-27-29(16-22)36-20-37-31(27)41)30(40)17-23-5-9-26(28(15-23)32(33,34)35)19-39-13-11-38(2)12-14-39/h4,6-7,9,15-17,19-20H,10-14,18,21H2,1-3H3;5,7-8,10,15-17,19-20H,4,11-14,18,21H2,1-3H3;5,7-9,11-12,17-18,20-21H,4,13-16,19,22H2,1-3H3;4,6-7,9-11,16-19H,12-15,20H2,1-3H3,(H,39,44)(H,37,38,40,43);3,5-7,9-10,15-16,18,20H,11-14,17,19H2,1-2H3,(H,36,37,41)
InChIKeyFIYMMGKDAXRZKX-UHFFFAOYSA-N
XLogP28.26
TPSA324.82 Ų
H-Bond Donors3
H-Bond Acceptors27
Rotatable Bonds29
Heavy Atoms215
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002935.22
LogP ≤ 528.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

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

Analyze 3-[2-(2-acetamidoquinazolin-7-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;1-[3-[2-(2-ethyl-5-fluoroquinazolin-7-yl)ethynyl]-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[3-[2-(2-ethylquinazolin-7-yl)ethynyl]-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[5-fluoro-7-[2-[2-methyl-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]phenyl]ethynyl]quinazolin-2-yl]propan-2-one;7-[2-[2-methyl-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]phenyl]ethynyl]-3H-quinazolin-4-one with MolForge

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Related Compounds

4-methyl-N-(2-methyl-3-(trifluoromethyl)phenyl)-3-(2-(1-methylpiperidin-4-ylamino)quinazolin-6-yl)benzamide
CID 16086077
4-methyl-N-(2-methyl-3-(trifluoromethyl)phenyl)-3-(2-(2-(piperidin-1-yl)ethylamino)quinazolin-6-yl)benzamide
CID 16086076
4-methyl-3-(2-(methylamino)quinazolin-6-yl)-N-(2-(piperidin-1-yl)-5-(trifluoromethyl)phenyl)benzamide
CID 16086105
4-[4-[9-(2-aminopyrimidin-5-yl)-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2-(trifluoromethyl)phenyl]-N-(1-methylpiperidin-4-yl)benzamide
CID 56663021
N-[3-[1-cyclohexyl-7-[(6-methyl-3-pyridinyl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-4-methyl-3-(trifluoromethyl)benzamide
CID 145967106
4-methyl-N-[4-methyl-3-[7-[(6-methyl-3-pyridinyl)amino]-2-oxo-1-phenyl-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-3-(trifluoromethyl)benzamide
CID 145972806
N-[4-methyl-3-[1-methyl-7-[(6-methyl-3-pyridinyl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzamide
CID 145977177
N-[3-[1-benzyl-7-[(6-methyl-3-pyridinyl)amino]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-4-methyl-3-(trifluoromethyl)benzamide
CID 145978330
4-(8-(3-acrylamidophenyl)quinazolin-6-yl)-3-fluoro-N-(4-(trifluoromethyl)pyridin-2-yl)benzamide
CID 134264869
4-[4-(pyridin-2-ylmethylamino)-2-pyrimidin-5-ylquinazolin-5-yl]-N-(2,2,2-trifluoroethyl)benzamide
CID 137631739
US12486251, Example 30
CID 166806600
2-formyl-N-(5-(trifluoromethyl)pyridin-2-yl)quinoline-8-carboxamide
CID 139187792

Frequently Asked Questions

What is the IUPAC name of 3-[2-(2-acetamidoquinazolin-7-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;1-[3-[2-(2-ethyl-5-fluoroquinazolin-7-yl)ethynyl]-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[3-[2-(2-ethylquinazolin-7-yl)ethynyl]-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[5-fluoro-7-[2-[2-methyl-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]phenyl]ethynyl]quinazolin-2-yl]propan-2-one;7-[2-[2-methyl-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]phenyl]ethynyl]-3H-quinazolin-4-one?
The IUPAC name of 3-[2-(2-acetamidoquinazolin-7-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;1-[3-[2-(2-ethyl-5-fluoroquinazolin-7-yl)ethynyl]-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[3-[2-(2-ethylquinazolin-7-yl)ethynyl]-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[5-fluoro-7-[2-[2-methyl-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]phenyl]ethynyl]quinazolin-2-yl]propan-2-one;7-[2-[2-methyl-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]phenyl]ethynyl]-3H-quinazolin-4-one (CID 158046324) is 3-[2-(2-acetamidoquinazolin-7-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;1-[3-[2-(2-ethyl-5-fluoroquinazolin-7-yl)ethynyl]-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[3-[2-(2-ethylquinazolin-7-yl)ethynyl]-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[5-fluoro-7-[2-[2-methyl-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]phenyl]ethynyl]quinazolin-2-yl]propan-2-one;7-[2-[2-methyl-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]phenyl]ethynyl]-3H-quinazolin-4-one.
What is the SMILES notation for 3-[2-(2-acetamidoquinazolin-7-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;1-[3-[2-(2-ethyl-5-fluoroquinazolin-7-yl)ethynyl]-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[3-[2-(2-ethylquinazolin-7-yl)ethynyl]-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[5-fluoro-7-[2-[2-methyl-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]phenyl]ethynyl]quinazolin-2-yl]propan-2-one;7-[2-[2-methyl-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]phenyl]ethynyl]-3H-quinazolin-4-one?
The canonical SMILES for 3-[2-(2-acetamidoquinazolin-7-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;1-[3-[2-(2-ethyl-5-fluoroquinazolin-7-yl)ethynyl]-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[3-[2-(2-ethylquinazolin-7-yl)ethynyl]-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[5-fluoro-7-[2-[2-methyl-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]phenyl]ethynyl]quinazolin-2-yl]propan-2-one;7-[2-[2-methyl-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]phenyl]ethynyl]-3H-quinazolin-4-one is CC(=O)Cc1ncc2c(F)cc(C#Cc3cc(C(=O)Cc4ccc(CN5CCN(C)CC5)c(C(F)(F)F)c4)ccc3C)cc2n1.CC(=O)Nc1ncc2ccc(C#Cc3cc(C(=O)Nc4ccc(CN5CCN(C)CC5)c(C(F)(F)F)c4)ccc3C)cc2n1.CCc1ncc2c(F)cc(C#Cc3cc(C(=O)Cc4ccc(CN5CCN(C)CC5)c(C(F)(F)F)c4)ccc3C)cc2n1.CCc1ncc2ccc(C#Cc3cc(C(=O)Cc4ccc(CN5CCN(C)CC5)c(C(F)(F)F)c4)ccc3C)cc2n1.Cc1ccc(C(=O)Cc2ccc(CN3CCN(C)CC3)c(C(F)(F)F)c2)cc1C#Cc1ccc2c(=O)[nH]cnc2c1.
What is the InChIKey of 3-[2-(2-acetamidoquinazolin-7-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;1-[3-[2-(2-ethyl-5-fluoroquinazolin-7-yl)ethynyl]-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[3-[2-(2-ethylquinazolin-7-yl)ethynyl]-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[5-fluoro-7-[2-[2-methyl-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]phenyl]ethynyl]quinazolin-2-yl]propan-2-one;7-[2-[2-methyl-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]phenyl]ethynyl]-3H-quinazolin-4-one?
The InChIKey is FIYMMGKDAXRZKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32F4N4O2.C34H32F4N4O.C34H33F3N4O.C33H31F3N6O2.C32H29F3N4O2/c1-22-4-7-27(19-26(22)8-5-25-16-31(36)29-20-40-34(14-23(2)44)41-32(29)17-25)33(45)18-24-6-9-28(30(15-24)35(37,38)39)21-43-12-10-42(3)11-13-43;1-4-33-39-20-28-30(35)16-24(17-31(28)40-33)6-9-25-19-26(8-5-22(25)2)32(43)18-23-7-10-27(29(15-23)34(36,37)38)21-42-13-11-41(3)12-14-42;1-4-33-38-21-28-11-7-24(18-31(28)39-33)6-10-26-20-27(9-5-23(26)2)32(42)19-25-8-12-29(30(17-25)34(35,36)37)22-41-15-13-40(3)14-16-41;1-21-4-7-25(17-24(21)8-5-23-6-9-26-19-37-32(38-22(2)43)40-30(26)16-23)31(44)39-28-11-10-27(29(18-28)33(34,35)36)20-42-14-12-41(3)13-15-42;1-21-3-7-25(18-24(21)8-4-22-6-10-27-29(16-22)36-20-37-31(27)41)30(40)17-23-5-9-26(28(15-23)32(33,34)35)19-39-13-11-38(2)12-14-39/h4,6-7,9,15-17,19-20H,10-14,18,21H2,1-3H3;5,7-8,10,15-17,19-20H,4,11-14,18,21H2,1-3H3;5,7-9,11-12,17-18,20-21H,4,13-16,19,22H2,1-3H3;4,6-7,9-11,16-19H,12-15,20H2,1-3H3,(H,39,44)(H,37,38,40,43);3,5-7,9-10,15-16,18,20H,11-14,17,19H2,1-2H3,(H,36,37,41).
What are the key properties of 3-[2-(2-acetamidoquinazolin-7-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;1-[3-[2-(2-ethyl-5-fluoroquinazolin-7-yl)ethynyl]-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[3-[2-(2-ethylquinazolin-7-yl)ethynyl]-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[5-fluoro-7-[2-[2-methyl-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]phenyl]ethynyl]quinazolin-2-yl]propan-2-one;7-[2-[2-methyl-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]phenyl]ethynyl]-3H-quinazolin-4-one?
3-[2-(2-acetamidoquinazolin-7-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;1-[3-[2-(2-ethyl-5-fluoroquinazolin-7-yl)ethynyl]-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[3-[2-(2-ethylquinazolin-7-yl)ethynyl]-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[5-fluoro-7-[2-[2-methyl-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]phenyl]ethynyl]quinazolin-2-yl]propan-2-one;7-[2-[2-methyl-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]phenyl]ethynyl]-3H-quinazolin-4-one has a molecular weight of 2935.22 g/mol, XLogP of 28.26, 29 rotatable bonds, 3 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(2-acetamidoquinazolin-7-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;1-[3-[2-(2-ethyl-5-fluoroquinazolin-7-yl)ethynyl]-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[3-[2-(2-ethylquinazolin-7-yl)ethynyl]-4-methylphenyl]-2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]ethanone;1-[5-fluoro-7-[2-[2-methyl-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]phenyl]ethynyl]quinazolin-2-yl]propan-2-one;7-[2-[2-methyl-5-[2-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]acetyl]phenyl]ethynyl]-3H-quinazolin-4-one is sourced from PubChem (CID 158046324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).