N-tert-butyl-2-fluoro-5-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;4-[[4-[2-[4-chloro-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;N-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N-[2-[2-[2-[2-methoxy-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-5-methylphenyl]-N-methylmethanesulfonamide

C125H157ClF13N25O16S4 — CID 159735445

IUPACN-tert-butyl-2-fluoro-5-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;4-[[4-[2-[4-chloro-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;N-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N-[2-[2-[2-[2-methoxy-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-5-methylphenyl]-N-methylmethanesulfonamide
SMILESCOc1cc(C(=O)NC(C)(C)C)c(F)cc1Nc1ncc(C(F)(F)F)c(NCc2ccc(C)cc2N(C)S(C)(=O)=O)n1.COc1cc(C(=O)NC2CCC(N3C[C@@H](C)O[C@@H](C)C3)CC2)ccc1Nc1ncc(C(F)(F)F)c(CCc2ccc(C)cc2N(C)S(C)(=O)=O)n1.COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(CCc2ccc(Cl)cc2N(C)S(C)(=O)=O)n1.COc1cc(N2CCN(C3CCN(C)CC3)CC2)ccc1Nc1ncc(C(F)(F)F)c(CCc2ccc(C)cc2N(C)S(C)(=O)=O)n1
InChIInChI=1S/C36H47F3N6O5S.C33H44F3N7O3S.C29H34ClF3N6O4S.C27H32F4N6O4S/c1-22-7-8-25(32(17-22)44(4)51(6,47)48)9-15-30-29(36(37,38)39)19-40-35(42-30)43-31-16-10-26(18-33(31)49-5)34(46)41-27-11-13-28(14-12-27)45-20-23(2)50-24(3)21-45;1-23-6-7-24(30(20-23)41(3)47(5,44)45)8-10-28-27(33(34,35)36)22-37-32(38-28)39-29-11-9-26(21-31(29)46-4)43-18-16-42(17-19-43)25-12-14-40(2)15-13-25;1-38-13-11-21(12-14-38)35-27(40)19-7-10-24(26(15-19)43-3)37-28-34-17-22(29(31,32)33)23(36-28)9-6-18-5-8-20(30)16-25(18)39(2)44(4,41)42;1-15-8-9-16(21(10-15)37(5)42(7,39)40)13-32-23-18(27(29,30)31)14-33-25(35-23)34-20-12-19(28)17(11-22(20)41-6)24(38)36-26(2,3)4/h7-8,10,16-19,23-24,27-28H,9,11-15,20-21H2,1-6H3,(H,41,46)(H,40,42,43);6-7,9,11,20-22,25H,8,10,12-19H2,1-5H3,(H,37,38,39);5,7-8,10,15-17,21H,6,9,11-14H2,1-4H3,(H,35,40)(H,34,36,37);8-12,14H,13H2,1-7H3,(H,36,38)(H2,32,33,34,35)/t23-,24+,27?,28?;;;
InChIKeyNBTXIGXDWZJSBI-SDQOTUDSSA-N
MW2676.48 g/mol
LogP20.98
Rot. Bonds40

About N-tert-butyl-2-fluoro-5-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;4-[[4-[2-[4-chloro-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;N-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N-[2-[2-[2-[2-methoxy-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-5-methylphenyl]-N-methylmethanesulfonamide

N-tert-butyl-2-fluoro-5-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;4-[[4-[2-[4-chloro-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;N-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N-[2-[2-[2-[2-methoxy-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-5-methylphenyl]-N-methylmethanesulfonamide (PubChem CID 159735445) has the molecular formula C125H157ClF13N25O16S4 and a molecular weight of 2676.48 g/mol. Its IUPAC name is N-tert-butyl-2-fluoro-5-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;4-[[4-[2-[4-chloro-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;N-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N-[2-[2-[2-[2-methoxy-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-5-methylphenyl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-tert-butyl-2-fluoro-5-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;4-[[4-[2-[4-chloro-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;N-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N-[2-[2-[2-[2-methoxy-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-5-methylphenyl]-N-methylmethanesulfonamide
PubChem CID159735445
Molecular FormulaC125H157ClF13N25O16S4
Molecular Weight2676.48 g/mol
Exact Mass2674.06
IUPAC NameN-tert-butyl-2-fluoro-5-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;4-[[4-[2-[4-chloro-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;N-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N-[2-[2-[2-[2-methoxy-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-5-methylphenyl]-N-methylmethanesulfonamide
SMILESCOc1cc(C(=O)NC(C)(C)C)c(F)cc1Nc1ncc(C(F)(F)F)c(NCc2ccc(C)cc2N(C)S(C)(=O)=O)n1.COc1cc(C(=O)NC2CCC(N3C[C@@H](C)O[C@@H](C)C3)CC2)ccc1Nc1ncc(C(F)(F)F)c(CCc2ccc(C)cc2N(C)S(C)(=O)=O)n1.COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(CCc2ccc(Cl)cc2N(C)S(C)(=O)=O)n1.COc1cc(N2CCN(C3CCN(C)CC3)CC2)ccc1Nc1ncc(C(F)(F)F)c(CCc2ccc(C)cc2N(C)S(C)(=O)=O)n1
InChIInChI=1S/C36H47F3N6O5S.C33H44F3N7O3S.C29H34ClF3N6O4S.C27H32F4N6O4S/c1-22-7-8-25(32(17-22)44(4)51(6,47)48)9-15-30-29(36(37,38)39)19-40-35(42-30)43-31-16-10-26(18-33(31)49-5)34(46)41-27-11-13-28(14-12-27)45-20-23(2)50-24(3)21-45;1-23-6-7-24(30(20-23)41(3)47(5,44)45)8-10-28-27(33(34,35)36)22-37-32(38-28)39-29-11-9-26(21-31(29)46-4)43-18-16-42(17-19-43)25-12-14-40(2)15-13-25;1-38-13-11-21(12-14-38)35-27(40)19-7-10-24(26(15-19)43-3)37-28-34-17-22(29(31,32)33)23(36-28)9-6-18-5-8-20(30)16-25(18)39(2)44(4,41)42;1-15-8-9-16(21(10-15)37(5)42(7,39)40)13-32-23-18(27(29,30)31)14-33-25(35-23)34-20-12-19(28)17(11-22(20)41-6)24(38)36-26(2,3)4/h7-8,10,16-19,23-24,27-28H,9,11-15,20-21H2,1-6H3,(H,41,46)(H,40,42,43);6-7,9,11,20-22,25H,8,10,12-19H2,1-5H3,(H,37,38,39);5,7-8,10,15-17,21H,6,9,11-14H2,1-4H3,(H,35,40)(H,34,36,37);8-12,14H,13H2,1-7H3,(H,36,38)(H2,32,33,34,35)/t23-,24+,27?,28?;;;
InChIKeyNBTXIGXDWZJSBI-SDQOTUDSSA-N
XLogP20.98
TPSA462.44 Ų
H-Bond Donors8
H-Bond Acceptors34
Rotatable Bonds40
Heavy Atoms184
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002676.48
LogP ≤ 520.98
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1034

Analyze N-tert-butyl-2-fluoro-5-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;4-[[4-[2-[4-chloro-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;N-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N-[2-[2-[2-[2-methoxy-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-5-methylphenyl]-N-methylmethanesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[[4-[[4-chloro-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(4-morpholin-4-ylcyclohexyl)benzamide
CID 46204409
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
4-[[4-[[4-chloro-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-[1-(oxan-4-yl)piperidin-4-yl]benzamide
CID 70668446
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-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
N-[(2S)-2-[[2-(5-chloro-2-methoxy-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclopentyl]-N-methylmethanesulfonamide;N-[(1R,2S)-2-[[2-(5-chloro-2-methoxy-4-propanoylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]methyl]cyclohexyl]-N-methylmethanesulfonamide;methane;5-methoxy-N-(2-methoxyethyl)-2-methyl-4-[[4-[[(1S)-2-[methyl(methylsulfonyl)amino]cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 157952504

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-fluoro-5-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;4-[[4-[2-[4-chloro-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;N-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N-[2-[2-[2-[2-methoxy-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-5-methylphenyl]-N-methylmethanesulfonamide?
The IUPAC name of N-tert-butyl-2-fluoro-5-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;4-[[4-[2-[4-chloro-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;N-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N-[2-[2-[2-[2-methoxy-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-5-methylphenyl]-N-methylmethanesulfonamide (CID 159735445) is N-tert-butyl-2-fluoro-5-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;4-[[4-[2-[4-chloro-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;N-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N-[2-[2-[2-[2-methoxy-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-5-methylphenyl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-tert-butyl-2-fluoro-5-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;4-[[4-[2-[4-chloro-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;N-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N-[2-[2-[2-[2-methoxy-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-5-methylphenyl]-N-methylmethanesulfonamide?
The canonical SMILES for N-tert-butyl-2-fluoro-5-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;4-[[4-[2-[4-chloro-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;N-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N-[2-[2-[2-[2-methoxy-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-5-methylphenyl]-N-methylmethanesulfonamide is COc1cc(C(=O)NC(C)(C)C)c(F)cc1Nc1ncc(C(F)(F)F)c(NCc2ccc(C)cc2N(C)S(C)(=O)=O)n1.COc1cc(C(=O)NC2CCC(N3C[C@@H](C)O[C@@H](C)C3)CC2)ccc1Nc1ncc(C(F)(F)F)c(CCc2ccc(C)cc2N(C)S(C)(=O)=O)n1.COc1cc(C(=O)NC2CCN(C)CC2)ccc1Nc1ncc(C(F)(F)F)c(CCc2ccc(Cl)cc2N(C)S(C)(=O)=O)n1.COc1cc(N2CCN(C3CCN(C)CC3)CC2)ccc1Nc1ncc(C(F)(F)F)c(CCc2ccc(C)cc2N(C)S(C)(=O)=O)n1.
What is the InChIKey of N-tert-butyl-2-fluoro-5-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;4-[[4-[2-[4-chloro-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;N-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N-[2-[2-[2-[2-methoxy-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-5-methylphenyl]-N-methylmethanesulfonamide?
The InChIKey is NBTXIGXDWZJSBI-SDQOTUDSSA-N. The full InChI is InChI=1S/C36H47F3N6O5S.C33H44F3N7O3S.C29H34ClF3N6O4S.C27H32F4N6O4S/c1-22-7-8-25(32(17-22)44(4)51(6,47)48)9-15-30-29(36(37,38)39)19-40-35(42-30)43-31-16-10-26(18-33(31)49-5)34(46)41-27-11-13-28(14-12-27)45-20-23(2)50-24(3)21-45;1-23-6-7-24(30(20-23)41(3)47(5,44)45)8-10-28-27(33(34,35)36)22-37-32(38-28)39-29-11-9-26(21-31(29)46-4)43-18-16-42(17-19-43)25-12-14-40(2)15-13-25;1-38-13-11-21(12-14-38)35-27(40)19-7-10-24(26(15-19)43-3)37-28-34-17-22(29(31,32)33)23(36-28)9-6-18-5-8-20(30)16-25(18)39(2)44(4,41)42;1-15-8-9-16(21(10-15)37(5)42(7,39)40)13-32-23-18(27(29,30)31)14-33-25(35-23)34-20-12-19(28)17(11-22(20)41-6)24(38)36-26(2,3)4/h7-8,10,16-19,23-24,27-28H,9,11-15,20-21H2,1-6H3,(H,41,46)(H,40,42,43);6-7,9,11,20-22,25H,8,10,12-19H2,1-5H3,(H,37,38,39);5,7-8,10,15-17,21H,6,9,11-14H2,1-4H3,(H,35,40)(H,34,36,37);8-12,14H,13H2,1-7H3,(H,36,38)(H2,32,33,34,35)/t23-,24+,27?,28?;;;.
What are the key properties of N-tert-butyl-2-fluoro-5-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;4-[[4-[2-[4-chloro-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;N-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N-[2-[2-[2-[2-methoxy-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-5-methylphenyl]-N-methylmethanesulfonamide?
N-tert-butyl-2-fluoro-5-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;4-[[4-[2-[4-chloro-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;N-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N-[2-[2-[2-[2-methoxy-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-5-methylphenyl]-N-methylmethanesulfonamide has a molecular weight of 2676.48 g/mol, XLogP of 20.98, 40 rotatable bonds, 8 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-fluoro-5-methoxy-4-[[4-[[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;4-[[4-[2-[4-chloro-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxy-N-(1-methylpiperidin-4-yl)benzamide;N-[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]cyclohexyl]-3-methoxy-4-[[4-[2-[4-methyl-2-[methyl(methylsulfonyl)amino]phenyl]ethyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide;N-[2-[2-[2-[2-methoxy-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]ethyl]-5-methylphenyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 159735445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).