2-[[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;2-[[5-chloro-2-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;tetrakis((2S,4R)-1-[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide);N-methyl-4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;(4-methylpiperazin-1-yl)-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone

C187H232Cl2F6N40O22S6 — CID 163515134

IUPAC2-[[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;2-[[5-chloro-2-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;tetrakis((2S,4R)-1-[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide);N-methyl-4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;(4-methylpiperazin-1-yl)-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone
SMILESCN1CCN(C(=O)c2ccc(Nc3ncc(C(F)(F)F)c(NCc4cccc(S(C)(=O)=O)c4)n3)cc2)CC1.CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3cccc(S(C)(=O)=O)c3)n2)cc1.CNC(=O)c1ccccc1Nc1nc(Nc2ccc(C3CCN(C)CC3)cc2OC)ncc1Cl.CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2OC)ncc1Cl.CN[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C.CN[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C.CN[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C.CN[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C
InChIInChI=1S/C25H29ClN6O2.C25H27F3N6O3S.C24H28ClN7O2.4C23H32N4O3S.C21H20F3N5O3S/c1-27-24(33)18-6-4-5-7-20(18)29-23-19(26)15-28-25(31-23)30-21-9-8-17(14-22(21)34-3)16-10-12-32(2)13-11-16;1-33-10-12-34(13-11-33)23(35)18-6-8-19(9-7-18)31-24-30-16-21(25(26,27)28)22(32-24)29-15-17-4-3-5-20(14-17)38(2,36)37;1-26-23(33)17-6-4-5-7-19(17)28-22-18(25)15-27-24(30-22)29-20-9-8-16(14-21(20)34-3)32-12-10-31(2)11-13-32;4*1-14-19(31-13-26-14)16-8-6-15(7-9-16)11-25-21(29)18-10-17(28)12-27(18)22(30)20(24-5)23(2,3)4;1-25-19(30)14-6-8-15(9-7-14)28-20-27-12-17(21(22,23)24)18(29-20)26-11-13-4-3-5-16(10-13)33(2,31)32/h4-9,14-16H,10-13H2,1-3H3,(H,27,33)(H2,28,29,30,31);3-9,14,16H,10-13,15H2,1-2H3,(H2,29,30,31,32);4-9,14-15H,10-13H2,1-3H3,(H,26,33)(H2,27,28,29,30);4*6-9,13,17-18,20,24,28H,10-12H2,1-5H3,(H,25,29);3-10,12H,11H2,1-2H3,(H,25,30)(H2,26,27,28,29)/t;;;4*17-,18+,20-;/m...1111./s1
InChIKeyDGASLAFBSDULEY-LDKWTEESSA-N
MW3769.47 g/mol
LogP25.11
Rot. Bonds52

About 2-[[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;2-[[5-chloro-2-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;tetrakis((2S,4R)-1-[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide);N-methyl-4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;(4-methylpiperazin-1-yl)-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone

2-[[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;2-[[5-chloro-2-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;tetrakis((2S,4R)-1-[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide);N-methyl-4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;(4-methylpiperazin-1-yl)-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone (PubChem CID 163515134) has the molecular formula C187H232Cl2F6N40O22S6 and a molecular weight of 3769.47 g/mol. Its IUPAC name is 2-[[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;2-[[5-chloro-2-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;tetrakis((2S,4R)-1-[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide);N-methyl-4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;(4-methylpiperazin-1-yl)-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone.

Molecular Properties

Compound Name2-[[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;2-[[5-chloro-2-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;tetrakis((2S,4R)-1-[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide);N-methyl-4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;(4-methylpiperazin-1-yl)-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone
PubChem CID163515134
Molecular FormulaC187H232Cl2F6N40O22S6
Molecular Weight3769.47 g/mol
Exact Mass3765.59
IUPAC Name2-[[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;2-[[5-chloro-2-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;tetrakis((2S,4R)-1-[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide);N-methyl-4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;(4-methylpiperazin-1-yl)-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone
SMILESCN1CCN(C(=O)c2ccc(Nc3ncc(C(F)(F)F)c(NCc4cccc(S(C)(=O)=O)c4)n3)cc2)CC1.CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3cccc(S(C)(=O)=O)c3)n2)cc1.CNC(=O)c1ccccc1Nc1nc(Nc2ccc(C3CCN(C)CC3)cc2OC)ncc1Cl.CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2OC)ncc1Cl.CN[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C.CN[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C.CN[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C.CN[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C
InChIInChI=1S/C25H29ClN6O2.C25H27F3N6O3S.C24H28ClN7O2.4C23H32N4O3S.C21H20F3N5O3S/c1-27-24(33)18-6-4-5-7-20(18)29-23-19(26)15-28-25(31-23)30-21-9-8-17(14-22(21)34-3)16-10-12-32(2)13-11-16;1-33-10-12-34(13-11-33)23(35)18-6-8-19(9-7-18)31-24-30-16-21(25(26,27)28)22(32-24)29-15-17-4-3-5-20(14-17)38(2,36)37;1-26-23(33)17-6-4-5-7-19(17)28-22-18(25)15-27-24(30-22)29-20-9-8-16(14-21(20)34-3)32-12-10-31(2)11-13-32;4*1-14-19(31-13-26-14)16-8-6-15(7-9-16)11-25-21(29)18-10-17(28)12-27(18)22(30)20(24-5)23(2,3)4;1-25-19(30)14-6-8-15(9-7-14)28-20-27-12-17(21(22,23)24)18(29-20)26-11-13-4-3-5-16(10-13)33(2,31)32/h4-9,14-16H,10-13H2,1-3H3,(H,27,33)(H2,28,29,30,31);3-9,14,16H,10-13,15H2,1-2H3,(H2,29,30,31,32);4-9,14-15H,10-13H2,1-3H3,(H,26,33)(H2,27,28,29,30);4*6-9,13,17-18,20,24,28H,10-12H2,1-5H3,(H,25,29);3-10,12H,11H2,1-2H3,(H,25,30)(H2,26,27,28,29)/t;;;4*17-,18+,20-;/m...1111./s1
InChIKeyDGASLAFBSDULEY-LDKWTEESSA-N
XLogP25.11
TPSA784.91 Ų
H-Bond Donors23
H-Bond Acceptors54
Rotatable Bonds52
Heavy Atoms263
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003769.47
LogP ≤ 525.11
H-Bond Donors ≤ 523
H-Bond Acceptors ≤ 1054

Analyze 2-[[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;2-[[5-chloro-2-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;tetrakis((2S,4R)-1-[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide);N-methyl-4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;(4-methylpiperazin-1-yl)-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone with MolForge

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Related Compounds

2-[[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;2-[[5-chloro-2-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;tetrakis(3-(7-methoxy-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione);N-methyl-4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;(4-methylpiperazin-1-yl)-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone
CID 163628353
2-[[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;2-[[5-chloro-2-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;tris((2S,4R)-1-[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide);methane;(4-methylpiperazin-1-yl)-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone
CID 163752984
2-[[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;2-[[5-chloro-2-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;tris(3-(7-ethyl-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione);(4-methylpiperazin-1-yl)-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone
CID 163908404
2-[[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;tetrakis(3-(7-methoxy-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione);N-methyl-4-[[4-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N-methyl-4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;(4-methylpiperazin-1-yl)-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone
CID 163912490
2-[[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;2-[[5-chloro-2-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;2-[[5-chloro-2-[(5-methyl-2-propan-2-ylpyrazol-3-yl)amino]-4-pyridinyl]amino]-N-methylbenzamide;ethane;tetrakis((2S,4R)-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]-1-[(2S)-2,3,3-trimethylbutanoyl]pyrrolidine-2-carboxamide);methane;(4-methylpiperazin-1-yl)-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone
CID 163946106
tetrakis((2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide);2-[[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;2-[[5-chloro-2-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;N-methyl-4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;(4-methylpiperazin-1-yl)-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone
CID 164140410
2-[[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;tetrakis((2S,4R)-1-[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide);N-methyl-4-[[4-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N-methyl-4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;(4-methylpiperazin-1-yl)-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone
CID 164142622
2-[[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;tetrakis(3-(7-ethyl-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione);N-methyl-4-[[4-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N-methyl-4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;(4-methylpiperazin-1-yl)-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone
CID 164150580
(2S,4R)-1-[(2S)-2-[[3-[4-[4-[[5-chloro-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-1-yl]cycloheptyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 153555601
(2S,4R)-1-[(2S)-2-[[4-[4-[4-[[5-chloro-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]cyclohexyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 153555643
(2S,4R)-1-[(2S)-2-[[3-[4-[4-[[5-chloro-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]cyclohexyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 153555646
(2S,4R)-1-[(2S)-2-[[4-[4-[4-[[5-chloro-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-1-yl]cyclohexyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
CID 153555663

Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;2-[[5-chloro-2-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;tetrakis((2S,4R)-1-[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide);N-methyl-4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;(4-methylpiperazin-1-yl)-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone?
The IUPAC name of 2-[[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;2-[[5-chloro-2-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;tetrakis((2S,4R)-1-[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide);N-methyl-4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;(4-methylpiperazin-1-yl)-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone (CID 163515134) is 2-[[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;2-[[5-chloro-2-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;tetrakis((2S,4R)-1-[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide);N-methyl-4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;(4-methylpiperazin-1-yl)-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone.
What is the SMILES notation for 2-[[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;2-[[5-chloro-2-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;tetrakis((2S,4R)-1-[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide);N-methyl-4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;(4-methylpiperazin-1-yl)-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone?
The canonical SMILES for 2-[[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;2-[[5-chloro-2-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;tetrakis((2S,4R)-1-[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide);N-methyl-4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;(4-methylpiperazin-1-yl)-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone is CN1CCN(C(=O)c2ccc(Nc3ncc(C(F)(F)F)c(NCc4cccc(S(C)(=O)=O)c4)n3)cc2)CC1.CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3cccc(S(C)(=O)=O)c3)n2)cc1.CNC(=O)c1ccccc1Nc1nc(Nc2ccc(C3CCN(C)CC3)cc2OC)ncc1Cl.CNC(=O)c1ccccc1Nc1nc(Nc2ccc(N3CCN(C)CC3)cc2OC)ncc1Cl.CN[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C.CN[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C.CN[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C.CN[C@H](C(=O)N1C[C@H](O)C[C@H]1C(=O)NCc1ccc(-c2scnc2C)cc1)C(C)(C)C.
What is the InChIKey of 2-[[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;2-[[5-chloro-2-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;tetrakis((2S,4R)-1-[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide);N-methyl-4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;(4-methylpiperazin-1-yl)-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone?
The InChIKey is DGASLAFBSDULEY-LDKWTEESSA-N. The full InChI is InChI=1S/C25H29ClN6O2.C25H27F3N6O3S.C24H28ClN7O2.4C23H32N4O3S.C21H20F3N5O3S/c1-27-24(33)18-6-4-5-7-20(18)29-23-19(26)15-28-25(31-23)30-21-9-8-17(14-22(21)34-3)16-10-12-32(2)13-11-16;1-33-10-12-34(13-11-33)23(35)18-6-8-19(9-7-18)31-24-30-16-21(25(26,27)28)22(32-24)29-15-17-4-3-5-20(14-17)38(2,36)37;1-26-23(33)17-6-4-5-7-19(17)28-22-18(25)15-27-24(30-22)29-20-9-8-16(14-21(20)34-3)32-12-10-31(2)11-13-32;4*1-14-19(31-13-26-14)16-8-6-15(7-9-16)11-25-21(29)18-10-17(28)12-27(18)22(30)20(24-5)23(2,3)4;1-25-19(30)14-6-8-15(9-7-14)28-20-27-12-17(21(22,23)24)18(29-20)26-11-13-4-3-5-16(10-13)33(2,31)32/h4-9,14-16H,10-13H2,1-3H3,(H,27,33)(H2,28,29,30,31);3-9,14,16H,10-13,15H2,1-2H3,(H2,29,30,31,32);4-9,14-15H,10-13H2,1-3H3,(H,26,33)(H2,27,28,29,30);4*6-9,13,17-18,20,24,28H,10-12H2,1-5H3,(H,25,29);3-10,12H,11H2,1-2H3,(H,25,30)(H2,26,27,28,29)/t;;;4*17-,18+,20-;/m...1111./s1.
What are the key properties of 2-[[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;2-[[5-chloro-2-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;tetrakis((2S,4R)-1-[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide);N-methyl-4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;(4-methylpiperazin-1-yl)-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone?
2-[[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;2-[[5-chloro-2-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;tetrakis((2S,4R)-1-[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide);N-methyl-4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;(4-methylpiperazin-1-yl)-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone has a molecular weight of 3769.47 g/mol, XLogP of 25.11, 52 rotatable bonds, 23 hydrogen bond donors, and 54 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-chloro-2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;2-[[5-chloro-2-[2-methoxy-4-(1-methylpiperidin-4-yl)anilino]pyrimidin-4-yl]amino]-N-methylbenzamide;tetrakis((2S,4R)-1-[(2S)-3,3-dimethyl-2-(methylamino)butanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide);N-methyl-4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;(4-methylpiperazin-1-yl)-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone is sourced from PubChem (CID 163515134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).