2-[2-[[4-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]methyl]-4-(dimethylamino)pyrimidin-5-yl]acetic acid;2-[2-[[4-[(3,4-dimethoxybenzoyl)amino]phenyl]methyl]-4-(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-[(3-methoxybenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-(quinoline-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid

C143H141ClF3N25O21 — CID 157113778

IUPAC2-[2-[[4-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]methyl]-4-(dimethylamino)pyrimidin-5-yl]acetic acid;2-[2-[[4-[(3,4-dimethoxybenzoyl)amino]phenyl]methyl]-4-(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-[(3-methoxybenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-(quinoline-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid
SMILESCN(C)c1nc(Cc2ccc(NC(=O)/C=C/c3ccc(Cl)cc3)cc2)ncc1CC(=O)O.CN(C)c1nc(Cc2ccc(NC(=O)/C=C/c3ccccc3)cc2)ncc1CC(=O)O.CN(C)c1nc(Cc2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2)ncc1CC(=O)O.CN(C)c1nc(Cc2ccc(NC(=O)c3ccc4ccccc4n3)cc2)ncc1CC(=O)O.COc1ccc(C(=O)Nc2ccc(Cc3ncc(CC(=O)O)c(N(C)C)n3)cc2)cc1OC.COc1cccc(C(=O)Nc2ccc(Cc3ncc(CC(=O)O)c(N(C)C)n3)cc2)c1
InChIInChI=1S/C25H23N5O3.C24H23ClN4O3.C24H26N4O5.C24H24N4O3.C23H21F3N4O3.C23H24N4O4/c1-30(2)24-18(14-23(31)32)15-26-22(29-24)13-16-7-10-19(11-8-16)27-25(33)21-12-9-17-5-3-4-6-20(17)28-21;1-29(2)24-18(14-23(31)32)15-26-21(28-24)13-17-5-10-20(11-6-17)27-22(30)12-7-16-3-8-19(25)9-4-16;1-28(2)23-17(13-22(29)30)14-25-21(27-23)11-15-5-8-18(9-6-15)26-24(31)16-7-10-19(32-3)20(12-16)33-4;1-28(2)24-19(15-23(30)31)16-25-21(27-24)14-18-8-11-20(12-9-18)26-22(29)13-10-17-6-4-3-5-7-17;1-30(2)21-16(12-20(31)32)13-27-19(29-21)11-14-3-9-18(10-4-14)28-22(33)15-5-7-17(8-6-15)23(24,25)26;1-27(2)22-17(13-21(28)29)14-24-20(26-22)11-15-7-9-18(10-8-15)25-23(30)16-5-4-6-19(12-16)31-3/h3-12,15H,13-14H2,1-2H3,(H,27,33)(H,31,32);3-12,15H,13-14H2,1-2H3,(H,27,30)(H,31,32);5-10,12,14H,11,13H2,1-4H3,(H,26,31)(H,29,30);3-13,16H,14-15H2,1-2H3,(H,26,29)(H,30,31);3-10,13H,11-12H2,1-2H3,(H,28,33)(H,31,32);4-10,12,14H,11,13H2,1-3H3,(H,25,30)(H,28,29)/b;12-7+;;13-10+;;
InChIKeyAHDQMFIFFDRTMX-OTJJQXQASA-N
MW2638.30 g/mol
LogP21.12
Rot. Bonds47

About 2-[2-[[4-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]methyl]-4-(dimethylamino)pyrimidin-5-yl]acetic acid;2-[2-[[4-[(3,4-dimethoxybenzoyl)amino]phenyl]methyl]-4-(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-[(3-methoxybenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-(quinoline-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid

2-[2-[[4-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]methyl]-4-(dimethylamino)pyrimidin-5-yl]acetic acid;2-[2-[[4-[(3,4-dimethoxybenzoyl)amino]phenyl]methyl]-4-(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-[(3-methoxybenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-(quinoline-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid (PubChem CID 157113778) has the molecular formula C143H141ClF3N25O21 and a molecular weight of 2638.30 g/mol. Its IUPAC name is 2-[2-[[4-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]methyl]-4-(dimethylamino)pyrimidin-5-yl]acetic acid;2-[2-[[4-[(3,4-dimethoxybenzoyl)amino]phenyl]methyl]-4-(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-[(3-methoxybenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-(quinoline-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[[4-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]methyl]-4-(dimethylamino)pyrimidin-5-yl]acetic acid;2-[2-[[4-[(3,4-dimethoxybenzoyl)amino]phenyl]methyl]-4-(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-[(3-methoxybenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-(quinoline-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid
PubChem CID157113778
Molecular FormulaC143H141ClF3N25O21
Molecular Weight2638.30 g/mol
Exact Mass2636.04
IUPAC Name2-[2-[[4-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]methyl]-4-(dimethylamino)pyrimidin-5-yl]acetic acid;2-[2-[[4-[(3,4-dimethoxybenzoyl)amino]phenyl]methyl]-4-(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-[(3-methoxybenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-(quinoline-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid
SMILESCN(C)c1nc(Cc2ccc(NC(=O)/C=C/c3ccc(Cl)cc3)cc2)ncc1CC(=O)O.CN(C)c1nc(Cc2ccc(NC(=O)/C=C/c3ccccc3)cc2)ncc1CC(=O)O.CN(C)c1nc(Cc2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2)ncc1CC(=O)O.CN(C)c1nc(Cc2ccc(NC(=O)c3ccc4ccccc4n3)cc2)ncc1CC(=O)O.COc1ccc(C(=O)Nc2ccc(Cc3ncc(CC(=O)O)c(N(C)C)n3)cc2)cc1OC.COc1cccc(C(=O)Nc2ccc(Cc3ncc(CC(=O)O)c(N(C)C)n3)cc2)c1
InChIInChI=1S/C25H23N5O3.C24H23ClN4O3.C24H26N4O5.C24H24N4O3.C23H21F3N4O3.C23H24N4O4/c1-30(2)24-18(14-23(31)32)15-26-22(29-24)13-16-7-10-19(11-8-16)27-25(33)21-12-9-17-5-3-4-6-20(17)28-21;1-29(2)24-18(14-23(31)32)15-26-21(28-24)13-17-5-10-20(11-6-17)27-22(30)12-7-16-3-8-19(25)9-4-16;1-28(2)23-17(13-22(29)30)14-25-21(27-23)11-15-5-8-18(9-6-15)26-24(31)16-7-10-19(32-3)20(12-16)33-4;1-28(2)24-19(15-23(30)31)16-25-21(27-24)14-18-8-11-20(12-9-18)26-22(29)13-10-17-6-4-3-5-7-17;1-30(2)21-16(12-20(31)32)13-27-19(29-21)11-14-3-9-18(10-4-14)28-22(33)15-5-7-17(8-6-15)23(24,25)26;1-27(2)22-17(13-21(28)29)14-24-20(26-22)11-15-7-9-18(10-8-15)25-23(30)16-5-4-6-19(12-16)31-3/h3-12,15H,13-14H2,1-2H3,(H,27,33)(H,31,32);3-12,15H,13-14H2,1-2H3,(H,27,30)(H,31,32);5-10,12,14H,11,13H2,1-4H3,(H,26,31)(H,29,30);3-13,16H,14-15H2,1-2H3,(H,26,29)(H,30,31);3-10,13H,11-12H2,1-2H3,(H,28,33)(H,31,32);4-10,12,14H,11,13H2,1-3H3,(H,25,30)(H,28,29)/b;12-7+;;13-10+;;
InChIKeyAHDQMFIFFDRTMX-OTJJQXQASA-N
XLogP21.12
TPSA613.10 Ų
H-Bond Donors12
H-Bond Acceptors34
Rotatable Bonds47
Heavy Atoms193
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002638.30
LogP ≤ 521.12
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1034

Computed Properties (RDKit)

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

Analyze 2-[2-[[4-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]methyl]-4-(dimethylamino)pyrimidin-5-yl]acetic acid;2-[2-[[4-[(3,4-dimethoxybenzoyl)amino]phenyl]methyl]-4-(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-[(3-methoxybenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-(quinoline-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid with MolForge

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Related Compounds

4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[4-[[4-[[3-[2-(6,7-dimethoxyquinazolin-4-yl)ethynyl]-2-methyl-5-[[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]carbamoyl]phenyl]methyl]piperazin-1-yl]methyl]-3-(trifluoromethyl)phenyl]-5-methylpyridine-2-carboxamide
CID 134276736
4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-5-methylpyridine-2-carbaldehyde;3-[2-(6,7-dimethoxyquinazolin-4-yl)ethynyl]-4-methylbenzaldehyde;bis(N-methyl-4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)aniline)
CID 142291191
4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-2-carboxamide;3-[2-(6,7-dimethoxyquinazolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 142291242
2-[4-Chloro-2-[[4-[(4-chlorobenzoyl)amino]phenyl]methyl]-6-(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-chloro-2-[[4-[(3,4-dichlorobenzoyl)amino]phenyl]methyl]-6-(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-chloro-2-[[4-[(3,4-dimethoxybenzoyl)amino]phenyl]methyl]-6-(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-chloro-6-(dimethylamino)-2-[[4-[[4-(dimethylamino)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-(dimethylamino)-2-[[4-[(4-methoxybenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-chloro-6-(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid
CID 158331148
2-[2-[[4-[(3-Chlorobenzoyl)amino]phenyl]methyl]-4-(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-[(3-methoxybenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid
CID 159692219
4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[4-imidazol-1-yl-3-(trifluoromethyl)phenyl]-5-methylpyridine-2-carboxamide;3-[2-(3-amino-6,7-dimethoxyisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(7-aminopyrido[3,4-b]pyrazin-8-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 161619913
3-[2-(2-amino-6,7-dimethoxyquinazolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;3-[2-(8-amino-1,7-naphthyridin-5-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide;1-[3-[2-(2-aminoquinolin-4-yl)ethynyl]phenyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]propan-2-one;1-[4-[2-[6-chloro-3-(2-cyclopropyl-2-oxoethyl)isoquinolin-4-yl]ethynyl]phenyl]-4-piperidin-1-ylbutan-1-one
CID 161635436
3-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-N-[4-[(4-ethylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]-4-methylbenzamide;4-[2-(3-amino-6-chloroisoquinolin-4-yl)ethynyl]-5-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-2-carboxamide;3-[2-(3-amino-6,7-dimethoxyisoquinolin-4-yl)ethynyl]-4-methyl-N-[4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl]benzamide
CID 161706457
2-[4,6-bis(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;3-(cyclopropylmethoxy)-N-(3,5-dichloro-4-pyridinyl)-4-(difluoromethoxy)benzamide
CID 56640739
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine;4-[(4-methylpiperazin-1-yl)methyl]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
CID 15981455
N-(3-chloro-4-fluorophenyl)-7-methoxy-6-(3-morpholin-4-ylpropoxy)quinazolin-4-amine;(2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid
CID 52912232
N-(2-aminophenyl)-4-[[[4-(3,4-dimethoxyphenyl)pyrimidin-2-yl]amino]methyl]benzamide;4-chloro-6-(3,4-dimethoxyphenyl)pyrimidin-2-amine;4,6-dichloropyrimidin-2-amine;(3,4-dimethoxyphenyl)boronic acid;4-(3,4-dimethoxyphenyl)pyrimidin-2-amine;4-[[[4-(3,4-dimethoxyphenyl)pyrimidin-2-yl]amino]methyl]benzoic acid;4-formylbenzoic acid
CID 157074994

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]methyl]-4-(dimethylamino)pyrimidin-5-yl]acetic acid;2-[2-[[4-[(3,4-dimethoxybenzoyl)amino]phenyl]methyl]-4-(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-[(3-methoxybenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-(quinoline-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid?
The IUPAC name of 2-[2-[[4-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]methyl]-4-(dimethylamino)pyrimidin-5-yl]acetic acid;2-[2-[[4-[(3,4-dimethoxybenzoyl)amino]phenyl]methyl]-4-(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-[(3-methoxybenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-(quinoline-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid (CID 157113778) is 2-[2-[[4-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]methyl]-4-(dimethylamino)pyrimidin-5-yl]acetic acid;2-[2-[[4-[(3,4-dimethoxybenzoyl)amino]phenyl]methyl]-4-(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-[(3-methoxybenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-(quinoline-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid.
What is the SMILES notation for 2-[2-[[4-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]methyl]-4-(dimethylamino)pyrimidin-5-yl]acetic acid;2-[2-[[4-[(3,4-dimethoxybenzoyl)amino]phenyl]methyl]-4-(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-[(3-methoxybenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-(quinoline-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid?
The canonical SMILES for 2-[2-[[4-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]methyl]-4-(dimethylamino)pyrimidin-5-yl]acetic acid;2-[2-[[4-[(3,4-dimethoxybenzoyl)amino]phenyl]methyl]-4-(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-[(3-methoxybenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-(quinoline-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid is CN(C)c1nc(Cc2ccc(NC(=O)/C=C/c3ccc(Cl)cc3)cc2)ncc1CC(=O)O.CN(C)c1nc(Cc2ccc(NC(=O)/C=C/c3ccccc3)cc2)ncc1CC(=O)O.CN(C)c1nc(Cc2ccc(NC(=O)c3ccc(C(F)(F)F)cc3)cc2)ncc1CC(=O)O.CN(C)c1nc(Cc2ccc(NC(=O)c3ccc4ccccc4n3)cc2)ncc1CC(=O)O.COc1ccc(C(=O)Nc2ccc(Cc3ncc(CC(=O)O)c(N(C)C)n3)cc2)cc1OC.COc1cccc(C(=O)Nc2ccc(Cc3ncc(CC(=O)O)c(N(C)C)n3)cc2)c1.
What is the InChIKey of 2-[2-[[4-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]methyl]-4-(dimethylamino)pyrimidin-5-yl]acetic acid;2-[2-[[4-[(3,4-dimethoxybenzoyl)amino]phenyl]methyl]-4-(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-[(3-methoxybenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-(quinoline-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid?
The InChIKey is AHDQMFIFFDRTMX-OTJJQXQASA-N. The full InChI is InChI=1S/C25H23N5O3.C24H23ClN4O3.C24H26N4O5.C24H24N4O3.C23H21F3N4O3.C23H24N4O4/c1-30(2)24-18(14-23(31)32)15-26-22(29-24)13-16-7-10-19(11-8-16)27-25(33)21-12-9-17-5-3-4-6-20(17)28-21;1-29(2)24-18(14-23(31)32)15-26-21(28-24)13-17-5-10-20(11-6-17)27-22(30)12-7-16-3-8-19(25)9-4-16;1-28(2)23-17(13-22(29)30)14-25-21(27-23)11-15-5-8-18(9-6-15)26-24(31)16-7-10-19(32-3)20(12-16)33-4;1-28(2)24-19(15-23(30)31)16-25-21(27-24)14-18-8-11-20(12-9-18)26-22(29)13-10-17-6-4-3-5-7-17;1-30(2)21-16(12-20(31)32)13-27-19(29-21)11-14-3-9-18(10-4-14)28-22(33)15-5-7-17(8-6-15)23(24,25)26;1-27(2)22-17(13-21(28)29)14-24-20(26-22)11-15-7-9-18(10-8-15)25-23(30)16-5-4-6-19(12-16)31-3/h3-12,15H,13-14H2,1-2H3,(H,27,33)(H,31,32);3-12,15H,13-14H2,1-2H3,(H,27,30)(H,31,32);5-10,12,14H,11,13H2,1-4H3,(H,26,31)(H,29,30);3-13,16H,14-15H2,1-2H3,(H,26,29)(H,30,31);3-10,13H,11-12H2,1-2H3,(H,28,33)(H,31,32);4-10,12,14H,11,13H2,1-3H3,(H,25,30)(H,28,29)/b;12-7+;;13-10+;;.
What are the key properties of 2-[2-[[4-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]methyl]-4-(dimethylamino)pyrimidin-5-yl]acetic acid;2-[2-[[4-[(3,4-dimethoxybenzoyl)amino]phenyl]methyl]-4-(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-[(3-methoxybenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-(quinoline-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid?
2-[2-[[4-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]methyl]-4-(dimethylamino)pyrimidin-5-yl]acetic acid;2-[2-[[4-[(3,4-dimethoxybenzoyl)amino]phenyl]methyl]-4-(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-[(3-methoxybenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-(quinoline-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid has a molecular weight of 2638.30 g/mol, XLogP of 21.12, 47 rotatable bonds, 12 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]phenyl]methyl]-4-(dimethylamino)pyrimidin-5-yl]acetic acid;2-[2-[[4-[(3,4-dimethoxybenzoyl)amino]phenyl]methyl]-4-(dimethylamino)pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-[(3-methoxybenzoyl)amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-(quinoline-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid;2-[4-(dimethylamino)-2-[[4-[[4-(trifluoromethyl)benzoyl]amino]phenyl]methyl]pyrimidin-5-yl]acetic acid is sourced from PubChem (CID 157113778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).