2-chloro-5-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide;N-[5-fluoro-2-[2-[2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]-N-methylmethanesulfonamide;3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(4-morpholin-4-ylcyclohexyl)benzamide;N-[2-[2-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-5-methylphenyl]-N-methylmethanesulfonamide

C120H149ClF13N25O15S4 — CID 158290355

IUPAC2-chloro-5-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide;N-[5-fluoro-2-[2-[2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]-N-methylmethanesulfonamide;3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(4-morpholin-4-ylcyclohexyl)benzamide;N-[2-[2-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-5-methylphenyl]-N-methylmethanesulfonamide
SMILESCOc1cc(C(=O)NC2CCC(N3CCOCC3)CC2)ccc1Nc1ncc(C(F)(F)F)c(CCc2ccc(C)cc2N(C)S(C)(=O)=O)n1.COc1cc(C(=O)NC2CCN(C)CC2)c(Cl)cc1Nc1ncc(C(F)(F)F)c(NCc2ccc(C)cc2N(C)S(C)(=O)=O)n1.COc1cc(N2CCN(C(C)C)CC2)ccc1Nc1ncc(C(F)(F)F)c(CCc2ccc(F)cc2N(C)S(C)(=O)=O)n1.COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(CCc2ccc(C)cc2N(C)S(C)(=O)=O)n1
InChIInChI=1S/C34H43F3N6O5S.C29H35ClF3N7O4S.C29H36F4N6O3S.C28H35F3N6O3S/c1-22-5-6-23(30(19-22)42(2)49(4,45)46)7-13-28-27(34(35,36)37)21-38-33(40-28)41-29-14-8-24(20-31(29)47-3)32(44)39-25-9-11-26(12-10-25)43-15-17-48-18-16-43;1-17-6-7-18(24(12-17)40(3)45(5,42)43)15-34-26-21(29(31,32)33)16-35-28(38-26)37-23-14-22(30)20(13-25(23)44-4)27(41)36-19-8-10-39(2)11-9-19;1-19(2)38-12-14-39(15-13-38)22-9-11-25(27(17-22)42-4)36-28-34-18-23(29(31,32)33)24(35-28)10-7-20-6-8-21(30)16-26(20)37(3)43(5,40)41;1-19-6-7-20(25(16-19)36(3)41(5,38)39)8-10-23-22(28(29,30)31)18-32-27(33-23)34-24-11-9-21(17-26(24)40-4)37-14-12-35(2)13-15-37/h5-6,8,14,19-21,25-26H,7,9-13,15-18H2,1-4H3,(H,39,44)(H,38,40,41);6-7,12-14,16,19H,8-11,15H2,1-5H3,(H,36,41)(H2,34,35,37,38);6,8-9,11,16-19H,7,10,12-15H2,1-5H3,(H,34,35,36);6-7,9,11,16-18H,8,10,12-15H2,1-5H3,(H,32,33,34)
InChIKeyGLGUUDZJTQWQMC-UHFFFAOYSA-N
MW2592.37 g/mol
LogP19.74
Rot. Bonds40

About 2-chloro-5-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide;N-[5-fluoro-2-[2-[2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]-N-methylmethanesulfonamide;3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(4-morpholin-4-ylcyclohexyl)benzamide;N-[2-[2-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-5-methylphenyl]-N-methylmethanesulfonamide

2-chloro-5-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide;N-[5-fluoro-2-[2-[2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]-N-methylmethanesulfonamide;3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(4-morpholin-4-ylcyclohexyl)benzamide;N-[2-[2-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-5-methylphenyl]-N-methylmethanesulfonamide (PubChem CID 158290355) has the molecular formula C120H149ClF13N25O15S4 and a molecular weight of 2592.37 g/mol. Its IUPAC name is 2-chloro-5-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide;N-[5-fluoro-2-[2-[2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]-N-methylmethanesulfonamide;3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(4-morpholin-4-ylcyclohexyl)benzamide;N-[2-[2-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-5-methylphenyl]-N-methylmethanesulfonamide.

Molecular Properties

Compound Name2-chloro-5-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide;N-[5-fluoro-2-[2-[2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]-N-methylmethanesulfonamide;3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(4-morpholin-4-ylcyclohexyl)benzamide;N-[2-[2-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-5-methylphenyl]-N-methylmethanesulfonamide
PubChem CID158290355
Molecular FormulaC120H149ClF13N25O15S4
Molecular Weight2592.37 g/mol
Exact Mass2590.00
IUPAC Name2-chloro-5-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide;N-[5-fluoro-2-[2-[2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]-N-methylmethanesulfonamide;3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(4-morpholin-4-ylcyclohexyl)benzamide;N-[2-[2-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-5-methylphenyl]-N-methylmethanesulfonamide
SMILESCOc1cc(C(=O)NC2CCC(N3CCOCC3)CC2)ccc1Nc1ncc(C(F)(F)F)c(CCc2ccc(C)cc2N(C)S(C)(=O)=O)n1.COc1cc(C(=O)NC2CCN(C)CC2)c(Cl)cc1Nc1ncc(C(F)(F)F)c(NCc2ccc(C)cc2N(C)S(C)(=O)=O)n1.COc1cc(N2CCN(C(C)C)CC2)ccc1Nc1ncc(C(F)(F)F)c(CCc2ccc(F)cc2N(C)S(C)(=O)=O)n1.COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(CCc2ccc(C)cc2N(C)S(C)(=O)=O)n1
InChIInChI=1S/C34H43F3N6O5S.C29H35ClF3N7O4S.C29H36F4N6O3S.C28H35F3N6O3S/c1-22-5-6-23(30(19-22)42(2)49(4,45)46)7-13-28-27(34(35,36)37)21-38-33(40-28)41-29-14-8-24(20-31(29)47-3)32(44)39-25-9-11-26(12-10-25)43-15-17-48-18-16-43;1-17-6-7-18(24(12-17)40(3)45(5,42)43)15-34-26-21(29(31,32)33)16-35-28(38-26)37-23-14-22(30)20(13-25(23)44-4)27(41)36-19-8-10-39(2)11-9-19;1-19(2)38-12-14-39(15-13-38)22-9-11-25(27(17-22)42-4)36-28-34-18-23(29(31,32)33)24(35-28)10-7-20-6-8-21(30)16-26(20)37(3)43(5,40)41;1-19-6-7-20(25(16-19)36(3)41(5,38)39)8-10-23-22(28(29,30)31)18-32-27(33-23)34-24-11-9-21(17-26(24)40-4)37-14-12-35(2)13-15-37/h5-6,8,14,19-21,25-26H,7,9-13,15-18H2,1-4H3,(H,39,44)(H,38,40,41);6-7,12-14,16,19H,8-11,15H2,1-5H3,(H,36,41)(H2,34,35,37,38);6,8-9,11,16-19H,7,10,12-15H2,1-5H3,(H,34,35,36);6-7,9,11,16-18H,8,10,12-15H2,1-5H3,(H,32,33,34)
InChIKeyGLGUUDZJTQWQMC-UHFFFAOYSA-N
XLogP19.74
TPSA436.58 Ų
H-Bond Donors7
H-Bond Acceptors34
Rotatable Bonds40
Heavy Atoms178
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002592.37
LogP ≤ 519.74
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1034

Analyze 2-chloro-5-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide;N-[5-fluoro-2-[2-[2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]-N-methylmethanesulfonamide;3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(4-morpholin-4-ylcyclohexyl)benzamide;N-[2-[2-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-5-methylphenyl]-N-methylmethanesulfonamide with MolForge

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Related Compounds

2-chloro-5-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
CID 46203113
4-[[4-[2-[4-chloro-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(4-morpholin-4-ylcyclohexyl)benzamide
CID 58506339
4-[[4-[2-[4-chloro-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-[1-(oxan-4-yl)piperidin-4-yl]benzamide
CID 58506361
2-chloro-5-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfinyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
CID 143993234
N-[2-[2-[2-[4-[(benzylamino)methyl]-2-methoxyanilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-5-methylphenyl]-N-methylmethanesulfonamide;3-methoxy-N-methyl-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N-[5-methoxy-2-methyl-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]acetamide;3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(oxolan-2-ylmethyl)benzamide
CID 157073584
N-[(3R)-1-cyclobutylpiperidin-3-yl]-3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N-[(3R)-1-(cyclopropylmethyl)piperidin-3-yl]-3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;methane;N-[2-methoxy-4-[[4-[2-[4-methoxy-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]acetamide;5-methoxy-2-methyl-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(4-morpholin-4-ylcyclohexyl)benzamide
CID 157263497
4-[[4-[[(1S,2R)-2-[ethyl(methylsulfonyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;5-methoxy-2-methyl-4-[[4-[[(1S,2R)-2-[methyl(methylsulfonyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide;3-methoxy-4-[[4-[[(1S,2R)-2-[methyl(methylsulfonyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
CID 157455150
N-cyclohexyl-3-ethyl-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N-[(3R,4R)-3-fluoro-1-methylpiperidin-4-yl]-3-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;methane
CID 157507763
4-[[4-[2-chloro-6-[(methyl-methylidene-oxo-lambda6-sulfanyl)amino]phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;4-[[4-[5-fluoro-2-(methanesulfonamido)phenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;4-[[4-[2-(methanesulfonamido)-4-methylphenoxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 157549387
2-chloro-5-methoxy-4-[[4-[[(1S,2R)-2-[methyl-(methyl-methylidene-oxo-lambda6-sulfanyl)amino]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide;2-chloro-5-methoxy-4-[[4-[[(1S,2R)-2-[methyl(methylsulfonyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide;4-[[5-chloro-4-[[(1S,2R)-2-[methyl(methylsulfonyl)amino]cyclopentyl]methyl]pyrimidin-2-yl]amino]-2-fluoro-5-methoxy-N-(1-methylpiperidin-4-yl)benzamide
CID 157674570
2-chloro-4-[[5-chloro-4-[[(1S,2R)-2-[methyl(methylsulfonyl)amino]cyclopentyl]methyl]pyrimidin-2-yl]amino]-5-methoxy-N-[1-(2-methoxyethyl)piperidin-4-yl]benzamide;methane;N-[3-methoxy-4-[[4-[[(1S,2R)-2-[methyl-(methyl-methylidene-oxo-lambda6-sulfanyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]acetamide;5-methoxy-2-methyl-4-[[4-[[(1S,2R)-2-[(methyl-methylidene-oxo-lambda6-sulfanyl)amino]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(oxan-4-yl)benzamide
CID 157685722
2-chloro-4-[[5-chloro-4-[[(1S,2R)-2-[methyl(methylsulfonyl)amino]cyclopentyl]methyl]pyrimidin-2-yl]amino]-5-methoxy-N-[1-(2-methoxyethyl)piperidin-4-yl]benzamide;N-[(1R,2S)-2-[[5-chloro-2-[2-methoxy-5-methyl-4-[2-(1-methylpiperidin-4-yl)acetyl]anilino]pyrimidin-4-yl]methyl]cyclohexyl]-N-methylmethanesulfonamide;N-[3-methoxy-4-[[4-[[(1S,2R)-2-[methyl-(methyl-methylidene-oxo-lambda6-sulfanyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]acetamide
CID 157697951

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide;N-[5-fluoro-2-[2-[2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]-N-methylmethanesulfonamide;3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(4-morpholin-4-ylcyclohexyl)benzamide;N-[2-[2-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-5-methylphenyl]-N-methylmethanesulfonamide?
The IUPAC name of 2-chloro-5-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide;N-[5-fluoro-2-[2-[2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]-N-methylmethanesulfonamide;3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(4-morpholin-4-ylcyclohexyl)benzamide;N-[2-[2-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-5-methylphenyl]-N-methylmethanesulfonamide (CID 158290355) is 2-chloro-5-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide;N-[5-fluoro-2-[2-[2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]-N-methylmethanesulfonamide;3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(4-morpholin-4-ylcyclohexyl)benzamide;N-[2-[2-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-5-methylphenyl]-N-methylmethanesulfonamide.
What is the SMILES notation for 2-chloro-5-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide;N-[5-fluoro-2-[2-[2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]-N-methylmethanesulfonamide;3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(4-morpholin-4-ylcyclohexyl)benzamide;N-[2-[2-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-5-methylphenyl]-N-methylmethanesulfonamide?
The canonical SMILES for 2-chloro-5-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide;N-[5-fluoro-2-[2-[2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]-N-methylmethanesulfonamide;3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(4-morpholin-4-ylcyclohexyl)benzamide;N-[2-[2-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-5-methylphenyl]-N-methylmethanesulfonamide is COc1cc(C(=O)NC2CCC(N3CCOCC3)CC2)ccc1Nc1ncc(C(F)(F)F)c(CCc2ccc(C)cc2N(C)S(C)(=O)=O)n1.COc1cc(C(=O)NC2CCN(C)CC2)c(Cl)cc1Nc1ncc(C(F)(F)F)c(NCc2ccc(C)cc2N(C)S(C)(=O)=O)n1.COc1cc(N2CCN(C(C)C)CC2)ccc1Nc1ncc(C(F)(F)F)c(CCc2ccc(F)cc2N(C)S(C)(=O)=O)n1.COc1cc(N2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(CCc2ccc(C)cc2N(C)S(C)(=O)=O)n1.
What is the InChIKey of 2-chloro-5-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide;N-[5-fluoro-2-[2-[2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]-N-methylmethanesulfonamide;3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(4-morpholin-4-ylcyclohexyl)benzamide;N-[2-[2-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-5-methylphenyl]-N-methylmethanesulfonamide?
The InChIKey is GLGUUDZJTQWQMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H43F3N6O5S.C29H35ClF3N7O4S.C29H36F4N6O3S.C28H35F3N6O3S/c1-22-5-6-23(30(19-22)42(2)49(4,45)46)7-13-28-27(34(35,36)37)21-38-33(40-28)41-29-14-8-24(20-31(29)47-3)32(44)39-25-9-11-26(12-10-25)43-15-17-48-18-16-43;1-17-6-7-18(24(12-17)40(3)45(5,42)43)15-34-26-21(29(31,32)33)16-35-28(38-26)37-23-14-22(30)20(13-25(23)44-4)27(41)36-19-8-10-39(2)11-9-19;1-19(2)38-12-14-39(15-13-38)22-9-11-25(27(17-22)42-4)36-28-34-18-23(29(31,32)33)24(35-28)10-7-20-6-8-21(30)16-26(20)37(3)43(5,40)41;1-19-6-7-20(25(16-19)36(3)41(5,38)39)8-10-23-22(28(29,30)31)18-32-27(33-23)34-24-11-9-21(17-26(24)40-4)37-14-12-35(2)13-15-37/h5-6,8,14,19-21,25-26H,7,9-13,15-18H2,1-4H3,(H,39,44)(H,38,40,41);6-7,12-14,16,19H,8-11,15H2,1-5H3,(H,36,41)(H2,34,35,37,38);6,8-9,11,16-19H,7,10,12-15H2,1-5H3,(H,34,35,36);6-7,9,11,16-18H,8,10,12-15H2,1-5H3,(H,32,33,34).
What are the key properties of 2-chloro-5-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide;N-[5-fluoro-2-[2-[2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]-N-methylmethanesulfonamide;3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(4-morpholin-4-ylcyclohexyl)benzamide;N-[2-[2-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-5-methylphenyl]-N-methylmethanesulfonamide?
2-chloro-5-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide;N-[5-fluoro-2-[2-[2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]-N-methylmethanesulfonamide;3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(4-morpholin-4-ylcyclohexyl)benzamide;N-[2-[2-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-5-methylphenyl]-N-methylmethanesulfonamide has a molecular weight of 2592.37 g/mol, XLogP of 19.74, 40 rotatable bonds, 7 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide;N-[5-fluoro-2-[2-[2-[2-methoxy-4-(4-propan-2-ylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]phenyl]-N-methylmethanesulfonamide;3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(4-morpholin-4-ylcyclohexyl)benzamide;N-[2-[2-[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-5-methylphenyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 158290355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).