3-[[2-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-N-tert-butylbenzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[3-(4-methylpiperazin-1-yl)sulfonylanilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[4-(piperazin-1-ylmethyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-(3-piperidin-1-ylsulfonylanilino)pyrimidin-4-yl]amino]benzenesulfonamide

C159H207F6N41O17S8 — CID 157052037

IUPAC3-[[2-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-N-tert-butylbenzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[3-(4-methylpiperazin-1-yl)sulfonylanilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[4-(piperazin-1-ylmethyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-(3-piperidin-1-ylsulfonylanilino)pyrimidin-4-yl]amino]benzenesulfonamide
SMILESCC(=O)N1CCN(c2ccc(Nc3ncc(C)c(Nc4cccc(S(=O)(=O)NC(C)(C)C)c4)n3)cc2C(F)(F)F)CC1.Cc1cnc(Nc2ccc(CN3CCN(C)CC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1.Cc1cnc(Nc2ccc(CN3CCNCC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1.Cc1cnc(Nc2ccc(N3CCNCC3)c(C(F)(F)F)c2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1.Cc1cnc(Nc2cccc(S(=O)(=O)N3CCCCC3)c2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1.Cc1cnc(Nc2cccc(S(=O)(=O)N3CCN(C)CC3)c2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1
InChIInChI=1S/C28H34F3N7O3S.C27H37N7O2S.C26H32F3N7O2S.C26H35N7O4S2.C26H35N7O2S.C26H34N6O4S2/c1-18-17-32-26(35-25(18)33-20-7-6-8-22(15-20)42(40,41)36-27(3,4)5)34-21-9-10-24(23(16-21)28(29,30)31)38-13-11-37(12-14-38)19(2)39;1-20-18-28-26(30-22-11-9-21(10-12-22)19-34-15-13-33(5)14-16-34)31-25(20)29-23-7-6-8-24(17-23)37(35,36)32-27(2,3)4;1-17-16-31-24(33-19-8-9-22(21(15-19)26(27,28)29)36-12-10-30-11-13-36)34-23(17)32-18-6-5-7-20(14-18)39(37,38)35-25(2,3)4;1-19-18-27-25(29-21-9-7-11-23(17-21)39(36,37)33-14-12-32(5)13-15-33)30-24(19)28-20-8-6-10-22(16-20)38(34,35)31-26(2,3)4;1-19-17-28-25(30-21-10-8-20(9-11-21)18-33-14-12-27-13-15-33)31-24(19)29-22-6-5-7-23(16-22)36(34,35)32-26(2,3)4;1-19-18-27-25(29-21-11-9-13-23(17-21)38(35,36)32-14-6-5-7-15-32)30-24(19)28-20-10-8-12-22(16-20)37(33,34)31-26(2,3)4/h6-10,15-17,36H,11-14H2,1-5H3,(H2,32,33,34,35);6-12,17-18,32H,13-16,19H2,1-5H3,(H2,28,29,30,31);5-9,14-16,30,35H,10-13H2,1-4H3,(H2,31,32,33,34);6-11,16-18,31H,12-15H2,1-5H3,(H2,27,28,29,30);5-11,16-17,27,32H,12-15,18H2,1-4H3,(H2,28,29,30,31);8-13,16-18,31H,5-7,14-15H2,1-4H3,(H2,27,28,29,30)
InChIKeyAAHYUFOSZDYAFG-UHFFFAOYSA-N
MW3335.20 g/mol
LogP25.47
Rot. Bonds46

About 3-[[2-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-N-tert-butylbenzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[3-(4-methylpiperazin-1-yl)sulfonylanilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[4-(piperazin-1-ylmethyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-(3-piperidin-1-ylsulfonylanilino)pyrimidin-4-yl]amino]benzenesulfonamide

3-[[2-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-N-tert-butylbenzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[3-(4-methylpiperazin-1-yl)sulfonylanilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[4-(piperazin-1-ylmethyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-(3-piperidin-1-ylsulfonylanilino)pyrimidin-4-yl]amino]benzenesulfonamide (PubChem CID 157052037) has the molecular formula C159H207F6N41O17S8 and a molecular weight of 3335.20 g/mol. Its IUPAC name is 3-[[2-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-N-tert-butylbenzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[3-(4-methylpiperazin-1-yl)sulfonylanilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[4-(piperazin-1-ylmethyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-(3-piperidin-1-ylsulfonylanilino)pyrimidin-4-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name3-[[2-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-N-tert-butylbenzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[3-(4-methylpiperazin-1-yl)sulfonylanilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[4-(piperazin-1-ylmethyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-(3-piperidin-1-ylsulfonylanilino)pyrimidin-4-yl]amino]benzenesulfonamide
PubChem CID157052037
Molecular FormulaC159H207F6N41O17S8
Molecular Weight3335.20 g/mol
Exact Mass3332.43
IUPAC Name3-[[2-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-N-tert-butylbenzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[3-(4-methylpiperazin-1-yl)sulfonylanilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[4-(piperazin-1-ylmethyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-(3-piperidin-1-ylsulfonylanilino)pyrimidin-4-yl]amino]benzenesulfonamide
SMILESCC(=O)N1CCN(c2ccc(Nc3ncc(C)c(Nc4cccc(S(=O)(=O)NC(C)(C)C)c4)n3)cc2C(F)(F)F)CC1.Cc1cnc(Nc2ccc(CN3CCN(C)CC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1.Cc1cnc(Nc2ccc(CN3CCNCC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1.Cc1cnc(Nc2ccc(N3CCNCC3)c(C(F)(F)F)c2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1.Cc1cnc(Nc2cccc(S(=O)(=O)N3CCCCC3)c2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1.Cc1cnc(Nc2cccc(S(=O)(=O)N3CCN(C)CC3)c2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1
InChIInChI=1S/C28H34F3N7O3S.C27H37N7O2S.C26H32F3N7O2S.C26H35N7O4S2.C26H35N7O2S.C26H34N6O4S2/c1-18-17-32-26(35-25(18)33-20-7-6-8-22(15-20)42(40,41)36-27(3,4)5)34-21-9-10-24(23(16-21)28(29,30)31)38-13-11-37(12-14-38)19(2)39;1-20-18-28-26(30-22-11-9-21(10-12-22)19-34-15-13-33(5)14-16-34)31-25(20)29-23-7-6-8-24(17-23)37(35,36)32-27(2,3)4;1-17-16-31-24(33-19-8-9-22(21(15-19)26(27,28)29)36-12-10-30-11-13-36)34-23(17)32-18-6-5-7-20(14-18)39(37,38)35-25(2,3)4;1-19-18-27-25(29-21-9-7-11-23(17-21)39(36,37)33-14-12-32(5)13-15-33)30-24(19)28-20-8-6-10-22(16-20)38(34,35)31-26(2,3)4;1-19-17-28-25(30-21-10-8-20(9-11-21)18-33-14-12-27-13-15-33)31-24(19)29-22-6-5-7-23(16-22)36(34,35)32-26(2,3)4;1-19-18-27-25(29-21-11-9-13-23(17-21)38(35,36)32-14-6-5-7-15-32)30-24(19)28-20-10-8-12-22(16-20)37(33,34)31-26(2,3)4/h6-10,15-17,36H,11-14H2,1-5H3,(H2,32,33,34,35);6-12,17-18,32H,13-16,19H2,1-5H3,(H2,28,29,30,31);5-9,14-16,30,35H,10-13H2,1-4H3,(H2,31,32,33,34);6-11,16-18,31H,12-15H2,1-5H3,(H2,27,28,29,30);5-11,16-17,27,32H,12-15,18H2,1-4H3,(H2,28,29,30,31);8-13,16-18,31H,5-7,14-15H2,1-4H3,(H2,27,28,29,30)
InChIKeyAAHYUFOSZDYAFG-UHFFFAOYSA-N
XLogP25.47
TPSA714.63 Ų
H-Bond Donors20
H-Bond Acceptors49
Rotatable Bonds46
Heavy Atoms231
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003335.20
LogP ≤ 525.47
H-Bond Donors ≤ 520
H-Bond Acceptors ≤ 1049

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 3-[[2-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-N-tert-butylbenzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[3-(4-methylpiperazin-1-yl)sulfonylanilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[4-(piperazin-1-ylmethyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-(3-piperidin-1-ylsulfonylanilino)pyrimidin-4-yl]amino]benzenesulfonamide with MolForge

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Related Compounds

3-[[2-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-N-tert-butylbenzenesulfonamide
CID 44815910
3-[[2-[4-(4-acetylpiperazin-1-yl)-3-(fluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-N-tert-butylbenzenesulfonamide
CID 66649623
3-[[2-[4-(4-Acetylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide
CID 71196289
3-[[2-[4-(4-acetylpiperazin-1-yl)-3-(fluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-N-prop-1-en-2-ylbenzenesulfonamide
CID 89190577
3-[[2-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-N-prop-1-en-2-ylbenzenesulfonamide
CID 89342446
3-[[2-[4-[4-[2-[[3-[[2-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]phenyl]sulfonylamino]-2-methylpropyl]piperazin-1-yl]-3-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-N-tert-butylbenzenesulfonamide
CID 91039310
3-[[2-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-N-tert-butylbenzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[3-(4-methylpiperazin-1-yl)sulfonylanilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[(6-piperazin-1-yl-3-pyridinyl)amino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-(3-piperidin-1-ylsulfonylanilino)pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[4-(pyrazol-1-ylmethyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide
CID 157127222
3-amino-N-tert-butylbenzenesulfonamide;tert-butyl 4-(4-aminophenyl)piperazine-1-carboxylate;tert-butyl 4-[4-[[4-chloro-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperazine-1-carboxylate;N-tert-butyl-3-[[2-[4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]benzenesulfonamide;N-tert-butyl-3-[[2-(4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]methyl]benzenesulfonamide;2,4-dichloro-5-(trifluoromethyl)pyrimidine
CID 157585503
2-N-tert-butyl-4-N-[3-(cyclohexylmethylsulfonyl)phenyl]-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-4-N-[3-(2,2-dimethylpropylsulfonyl)phenyl]-5-methylpyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-(4-methyl-3-methylsulfonylphenyl)pyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-[3-(2-methylpiperidin-1-yl)sulfonylphenyl]pyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-[3-(2-methylpropylsulfonyl)phenyl]pyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-[2-methyl-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-(3-piperidin-1-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 157661400
3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]-N-cyclohexylbenzenesulfonamide;3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]-N-propan-2-ylbenzenesulfonamide;N-tert-butyl-3-[[2-(tert-butylamino)-5-methylpyrimidin-4-yl]amino]benzenesulfonamide;2-N-tert-butyl-5-methyl-4-N-(4-methyl-3-methylsulfonylphenyl)pyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-[3-(2-methylpiperidin-1-yl)sulfonylphenyl]pyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-[2-methyl-3-(trifluoromethyl)phenyl]pyrimidine-2,4-diamine;2-N-tert-butyl-5-methyl-4-N-(3-piperidin-1-ylsulfonylphenyl)pyrimidine-2,4-diamine
CID 157804773
N-tert-butyl-3-[[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[(6-piperazin-1-yl-3-pyridinyl)amino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-(3-piperidin-1-ylsulfonylanilino)pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-(4-pyrazol-1-ylanilino)pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[4-(pyrazol-1-ylmethyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide
CID 158550119
8-[(2-ethylsulfonyl-6-fluorophenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;8-[(2-fluoro-6-propan-2-ylsulfonylphenyl)methyl]-2-[4-(4-methylpiperazin-1-yl)anilino]pyrido[2,3-d]pyrimidin-7-one;N-[2-[2-[[2-[4-(4-methylpiperazin-1-yl)anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]methyl]phenyl]sulfonylethyl]acetamide;2-[4-(4-methylpiperazin-1-yl)anilino]-8-[[2-(2,2,2-trifluoroethylsulfonyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one
CID 158931963

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-N-tert-butylbenzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[3-(4-methylpiperazin-1-yl)sulfonylanilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[4-(piperazin-1-ylmethyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-(3-piperidin-1-ylsulfonylanilino)pyrimidin-4-yl]amino]benzenesulfonamide?
The IUPAC name of 3-[[2-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-N-tert-butylbenzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[3-(4-methylpiperazin-1-yl)sulfonylanilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[4-(piperazin-1-ylmethyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-(3-piperidin-1-ylsulfonylanilino)pyrimidin-4-yl]amino]benzenesulfonamide (CID 157052037) is 3-[[2-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-N-tert-butylbenzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[3-(4-methylpiperazin-1-yl)sulfonylanilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[4-(piperazin-1-ylmethyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-(3-piperidin-1-ylsulfonylanilino)pyrimidin-4-yl]amino]benzenesulfonamide.
What is the SMILES notation for 3-[[2-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-N-tert-butylbenzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[3-(4-methylpiperazin-1-yl)sulfonylanilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[4-(piperazin-1-ylmethyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-(3-piperidin-1-ylsulfonylanilino)pyrimidin-4-yl]amino]benzenesulfonamide?
The canonical SMILES for 3-[[2-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-N-tert-butylbenzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[3-(4-methylpiperazin-1-yl)sulfonylanilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[4-(piperazin-1-ylmethyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-(3-piperidin-1-ylsulfonylanilino)pyrimidin-4-yl]amino]benzenesulfonamide is CC(=O)N1CCN(c2ccc(Nc3ncc(C)c(Nc4cccc(S(=O)(=O)NC(C)(C)C)c4)n3)cc2C(F)(F)F)CC1.Cc1cnc(Nc2ccc(CN3CCN(C)CC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1.Cc1cnc(Nc2ccc(CN3CCNCC3)cc2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1.Cc1cnc(Nc2ccc(N3CCNCC3)c(C(F)(F)F)c2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1.Cc1cnc(Nc2cccc(S(=O)(=O)N3CCCCC3)c2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1.Cc1cnc(Nc2cccc(S(=O)(=O)N3CCN(C)CC3)c2)nc1Nc1cccc(S(=O)(=O)NC(C)(C)C)c1.
What is the InChIKey of 3-[[2-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-N-tert-butylbenzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[3-(4-methylpiperazin-1-yl)sulfonylanilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[4-(piperazin-1-ylmethyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-(3-piperidin-1-ylsulfonylanilino)pyrimidin-4-yl]amino]benzenesulfonamide?
The InChIKey is AAHYUFOSZDYAFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F3N7O3S.C27H37N7O2S.C26H32F3N7O2S.C26H35N7O4S2.C26H35N7O2S.C26H34N6O4S2/c1-18-17-32-26(35-25(18)33-20-7-6-8-22(15-20)42(40,41)36-27(3,4)5)34-21-9-10-24(23(16-21)28(29,30)31)38-13-11-37(12-14-38)19(2)39;1-20-18-28-26(30-22-11-9-21(10-12-22)19-34-15-13-33(5)14-16-34)31-25(20)29-23-7-6-8-24(17-23)37(35,36)32-27(2,3)4;1-17-16-31-24(33-19-8-9-22(21(15-19)26(27,28)29)36-12-10-30-11-13-36)34-23(17)32-18-6-5-7-20(14-18)39(37,38)35-25(2,3)4;1-19-18-27-25(29-21-9-7-11-23(17-21)39(36,37)33-14-12-32(5)13-15-33)30-24(19)28-20-8-6-10-22(16-20)38(34,35)31-26(2,3)4;1-19-17-28-25(30-21-10-8-20(9-11-21)18-33-14-12-27-13-15-33)31-24(19)29-22-6-5-7-23(16-22)36(34,35)32-26(2,3)4;1-19-18-27-25(29-21-11-9-13-23(17-21)38(35,36)32-14-6-5-7-15-32)30-24(19)28-20-10-8-12-22(16-20)37(33,34)31-26(2,3)4/h6-10,15-17,36H,11-14H2,1-5H3,(H2,32,33,34,35);6-12,17-18,32H,13-16,19H2,1-5H3,(H2,28,29,30,31);5-9,14-16,30,35H,10-13H2,1-4H3,(H2,31,32,33,34);6-11,16-18,31H,12-15H2,1-5H3,(H2,27,28,29,30);5-11,16-17,27,32H,12-15,18H2,1-4H3,(H2,28,29,30,31);8-13,16-18,31H,5-7,14-15H2,1-4H3,(H2,27,28,29,30).
What are the key properties of 3-[[2-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-N-tert-butylbenzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[3-(4-methylpiperazin-1-yl)sulfonylanilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[4-(piperazin-1-ylmethyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-(3-piperidin-1-ylsulfonylanilino)pyrimidin-4-yl]amino]benzenesulfonamide?
3-[[2-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-N-tert-butylbenzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[3-(4-methylpiperazin-1-yl)sulfonylanilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[4-(piperazin-1-ylmethyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-(3-piperidin-1-ylsulfonylanilino)pyrimidin-4-yl]amino]benzenesulfonamide has a molecular weight of 3335.20 g/mol, XLogP of 25.47, 46 rotatable bonds, 20 hydrogen bond donors, and 49 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]-N-tert-butylbenzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[4-[(4-methylpiperazin-1-yl)methyl]anilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[3-(4-methylpiperazin-1-yl)sulfonylanilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[4-(piperazin-1-ylmethyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzenesulfonamide;N-tert-butyl-3-[[5-methyl-2-(3-piperidin-1-ylsulfonylanilino)pyrimidin-4-yl]amino]benzenesulfonamide is sourced from PubChem (CID 157052037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).