2-[[5-chloro-2-[4-(4-decylpiperazin-1-yl)-2-methoxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide;[4-[8-(methylamino)octyl]piperazin-1-yl]-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone;6-[2-[2-[2-[4-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]hexan-3-one;N-[2-[2-[2-[4-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]propanamide;N-[6-[4-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]hexyl]propanamide;9-[4-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]nonan-3-one;N-[8-[4-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]octyl]propanamide

C236H308ClF18N47O30S6 — CID 163552322

IUPAC2-[[5-chloro-2-[4-(4-decylpiperazin-1-yl)-2-methoxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide;[4-[8-(methylamino)octyl]piperazin-1-yl]-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone;6-[2-[2-[2-[4-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]hexan-3-one;N-[2-[2-[2-[4-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]propanamide;N-[6-[4-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]hexyl]propanamide;9-[4-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]nonan-3-one;N-[8-[4-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]octyl]propanamide
SMILESCCC(=O)CCCCCCN1CCN(C(=O)c2ccc(Nc3ncc(C(F)(F)F)c(NCc4cccc(S(C)(=O)=O)c4)n3)cc2)CC1.CCC(=O)CCCOCCOCCOCCN1CCN(C(=O)c2ccc(Nc3ncc(C(F)(F)F)c(NCc4cccc(S(C)(=O)=O)c4)n3)cc2)CC1.CCC(=O)NCCCCCCCCN1CCN(C(=O)c2ccc(Nc3ncc(C(F)(F)F)c(NCc4cccc(S(C)(=O)=O)c4)n3)cc2)CC1.CCC(=O)NCCCCCCN1CCN(C(=O)c2ccc(Nc3ncc(C(F)(F)F)c(NCc4cccc(S(C)(=O)=O)c4)n3)cc2)CC1.CCC(=O)NCCOCCOCCN1CCN(C(=O)c2ccc(Nc3ncc(C(F)(F)F)c(NCc4cccc(S(C)(=O)=O)c4)n3)cc2)CC1.CCCCCCCCCCN1CCN(c2ccc(Nc3ncc(Cl)c(Nc4ccccc4C(=O)NC)n3)c(OC)c2)CC1.CNCCCCCCCCN1CCN(C(=O)c2ccc(Nc3ncc(C(F)(F)F)c(NCc4cccc(S(C)(=O)=O)c4)n3)cc2)CC1
InChIInChI=1S/C36H47F3N6O7S.C35H46F3N7O4S.C33H46ClN7O2.C33H42F3N7O6S.C33H42F3N7O4S.C33H44F3N7O3S.C33H41F3N6O4S/c1-3-30(46)7-5-18-50-20-22-52-23-21-51-19-17-44-13-15-45(16-14-44)34(47)28-9-11-29(12-10-28)42-35-41-26-32(36(37,38)39)33(43-35)40-25-27-6-4-8-31(24-27)53(2,48)49;1-3-31(46)39-17-8-6-4-5-7-9-18-44-19-21-45(22-20-44)33(47)27-13-15-28(16-14-27)42-34-41-25-30(35(36,37)38)32(43-34)40-24-26-11-10-12-29(23-26)50(2,48)49;1-4-5-6-7-8-9-10-13-18-40-19-21-41(22-20-40)25-16-17-29(30(23-25)43-3)38-33-36-24-27(34)31(39-33)37-28-15-12-11-14-26(28)32(42)35-2;1-3-29(44)37-11-17-48-19-20-49-18-16-42-12-14-43(15-13-42)31(45)25-7-9-26(10-8-25)40-32-39-23-28(33(34,35)36)30(41-32)38-22-24-5-4-6-27(21-24)50(2,46)47;1-3-29(44)37-15-6-4-5-7-16-42-17-19-43(20-18-42)31(45)25-11-13-26(14-12-25)40-32-39-23-28(33(34,35)36)30(41-32)38-22-24-9-8-10-27(21-24)48(2,46)47;1-37-16-7-5-3-4-6-8-17-42-18-20-43(21-19-42)31(44)26-12-14-27(15-13-26)40-32-39-24-29(33(34,35)36)30(41-32)38-23-25-10-9-11-28(22-25)47(2,45)46;1-3-27(43)10-6-4-5-7-16-41-17-19-42(20-18-41)31(44)25-12-14-26(15-13-25)39-32-38-23-29(33(34,35)36)30(40-32)37-22-24-9-8-11-28(21-24)47(2,45)46/h4,6,8-12,24,26H,3,5,7,13-23,25H2,1-2H3,(H2,40,41,42,43);10-16,23,25H,3-9,17-22,24H2,1-2H3,(H,39,46)(H2,40,41,42,43);11-12,14-17,23-24H,4-10,13,18-22H2,1-3H3,(H,35,42)(H2,36,37,38,39);4-10,21,23H,3,11-20,22H2,1-2H3,(H,37,44)(H2,38,39,40,41);8-14,21,23H,3-7,15-20,22H2,1-2H3,(H,37,44)(H2,38,39,40,41);9-15,22,24,37H,3-8,16-21,23H2,1-2H3,(H2,38,39,40,41);8-9,11-15,21,23H,3-7,10,16-20,22H2,1-2H3,(H2,37,38,39,40)
InChIKeyFKCKHRYEEHRPHC-UHFFFAOYSA-N
MW4853.18 g/mol
LogP38.13
Rot. Bonds117

About 2-[[5-chloro-2-[4-(4-decylpiperazin-1-yl)-2-methoxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide;[4-[8-(methylamino)octyl]piperazin-1-yl]-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone;6-[2-[2-[2-[4-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]hexan-3-one;N-[2-[2-[2-[4-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]propanamide;N-[6-[4-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]hexyl]propanamide;9-[4-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]nonan-3-one;N-[8-[4-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]octyl]propanamide

2-[[5-chloro-2-[4-(4-decylpiperazin-1-yl)-2-methoxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide;[4-[8-(methylamino)octyl]piperazin-1-yl]-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone;6-[2-[2-[2-[4-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]hexan-3-one;N-[2-[2-[2-[4-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]propanamide;N-[6-[4-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]hexyl]propanamide;9-[4-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]nonan-3-one;N-[8-[4-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]octyl]propanamide (PubChem CID 163552322) has the molecular formula C236H308ClF18N47O30S6 and a molecular weight of 4853.18 g/mol. Its IUPAC name is 2-[[5-chloro-2-[4-(4-decylpiperazin-1-yl)-2-methoxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide;[4-[8-(methylamino)octyl]piperazin-1-yl]-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone;6-[2-[2-[2-[4-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]hexan-3-one;N-[2-[2-[2-[4-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]propanamide;N-[6-[4-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]hexyl]propanamide;9-[4-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]nonan-3-one;N-[8-[4-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]octyl]propanamide.

Molecular Properties

Compound Name2-[[5-chloro-2-[4-(4-decylpiperazin-1-yl)-2-methoxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide;[4-[8-(methylamino)octyl]piperazin-1-yl]-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone;6-[2-[2-[2-[4-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]hexan-3-one;N-[2-[2-[2-[4-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]propanamide;N-[6-[4-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]hexyl]propanamide;9-[4-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]nonan-3-one;N-[8-[4-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]octyl]propanamide
PubChem CID163552322
Molecular FormulaC236H308ClF18N47O30S6
Molecular Weight4853.18 g/mol
Exact Mass4849.17
IUPAC Name2-[[5-chloro-2-[4-(4-decylpiperazin-1-yl)-2-methoxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide;[4-[8-(methylamino)octyl]piperazin-1-yl]-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone;6-[2-[2-[2-[4-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]hexan-3-one;N-[2-[2-[2-[4-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]propanamide;N-[6-[4-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]hexyl]propanamide;9-[4-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]nonan-3-one;N-[8-[4-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]octyl]propanamide
SMILESCCC(=O)CCCCCCN1CCN(C(=O)c2ccc(Nc3ncc(C(F)(F)F)c(NCc4cccc(S(C)(=O)=O)c4)n3)cc2)CC1.CCC(=O)CCCOCCOCCOCCN1CCN(C(=O)c2ccc(Nc3ncc(C(F)(F)F)c(NCc4cccc(S(C)(=O)=O)c4)n3)cc2)CC1.CCC(=O)NCCCCCCCCN1CCN(C(=O)c2ccc(Nc3ncc(C(F)(F)F)c(NCc4cccc(S(C)(=O)=O)c4)n3)cc2)CC1.CCC(=O)NCCCCCCN1CCN(C(=O)c2ccc(Nc3ncc(C(F)(F)F)c(NCc4cccc(S(C)(=O)=O)c4)n3)cc2)CC1.CCC(=O)NCCOCCOCCN1CCN(C(=O)c2ccc(Nc3ncc(C(F)(F)F)c(NCc4cccc(S(C)(=O)=O)c4)n3)cc2)CC1.CCCCCCCCCCN1CCN(c2ccc(Nc3ncc(Cl)c(Nc4ccccc4C(=O)NC)n3)c(OC)c2)CC1.CNCCCCCCCCN1CCN(C(=O)c2ccc(Nc3ncc(C(F)(F)F)c(NCc4cccc(S(C)(=O)=O)c4)n3)cc2)CC1
InChIInChI=1S/C36H47F3N6O7S.C35H46F3N7O4S.C33H46ClN7O2.C33H42F3N7O6S.C33H42F3N7O4S.C33H44F3N7O3S.C33H41F3N6O4S/c1-3-30(46)7-5-18-50-20-22-52-23-21-51-19-17-44-13-15-45(16-14-44)34(47)28-9-11-29(12-10-28)42-35-41-26-32(36(37,38)39)33(43-35)40-25-27-6-4-8-31(24-27)53(2,48)49;1-3-31(46)39-17-8-6-4-5-7-9-18-44-19-21-45(22-20-44)33(47)27-13-15-28(16-14-27)42-34-41-25-30(35(36,37)38)32(43-34)40-24-26-11-10-12-29(23-26)50(2,48)49;1-4-5-6-7-8-9-10-13-18-40-19-21-41(22-20-40)25-16-17-29(30(23-25)43-3)38-33-36-24-27(34)31(39-33)37-28-15-12-11-14-26(28)32(42)35-2;1-3-29(44)37-11-17-48-19-20-49-18-16-42-12-14-43(15-13-42)31(45)25-7-9-26(10-8-25)40-32-39-23-28(33(34,35)36)30(41-32)38-22-24-5-4-6-27(21-24)50(2,46)47;1-3-29(44)37-15-6-4-5-7-16-42-17-19-43(20-18-42)31(45)25-11-13-26(14-12-25)40-32-39-23-28(33(34,35)36)30(41-32)38-22-24-9-8-10-27(21-24)48(2,46)47;1-37-16-7-5-3-4-6-8-17-42-18-20-43(21-19-42)31(44)26-12-14-27(15-13-26)40-32-39-24-29(33(34,35)36)30(41-32)38-23-25-10-9-11-28(22-25)47(2,45)46;1-3-27(43)10-6-4-5-7-16-41-17-19-42(20-18-41)31(44)25-12-14-26(15-13-25)39-32-38-23-29(33(34,35)36)30(40-32)37-22-24-9-8-11-28(21-24)47(2,45)46/h4,6,8-12,24,26H,3,5,7,13-23,25H2,1-2H3,(H2,40,41,42,43);10-16,23,25H,3-9,17-22,24H2,1-2H3,(H,39,46)(H2,40,41,42,43);11-12,14-17,23-24H,4-10,13,18-22H2,1-3H3,(H,35,42)(H2,36,37,38,39);4-10,21,23H,3,11-20,22H2,1-2H3,(H,37,44)(H2,38,39,40,41);8-14,21,23H,3-7,15-20,22H2,1-2H3,(H,37,44)(H2,38,39,40,41);9-15,22,24,37H,3-8,16-21,23H2,1-2H3,(H2,38,39,40,41);8-9,11-15,21,23H,3-7,10,16-20,22H2,1-2H3,(H2,37,38,39,40)
InChIKeyFKCKHRYEEHRPHC-UHFFFAOYSA-N
XLogP38.13
TPSA919.45 Ų
H-Bond Donors19
H-Bond Acceptors67
Rotatable Bonds117
Heavy Atoms338
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004853.18
LogP ≤ 538.13
H-Bond Donors ≤ 519
H-Bond Acceptors ≤ 1067

Analyze 2-[[5-chloro-2-[4-(4-decylpiperazin-1-yl)-2-methoxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide;[4-[8-(methylamino)octyl]piperazin-1-yl]-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone;6-[2-[2-[2-[4-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]hexan-3-one;N-[2-[2-[2-[4-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]propanamide;N-[6-[4-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]hexyl]propanamide;9-[4-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]nonan-3-one;N-[8-[4-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]octyl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-chloro-2-[4-(4-decylpiperazin-1-yl)-2-methoxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide;[4-[8-(methylamino)octyl]piperazin-1-yl]-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone;6-[2-[2-[2-[4-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]hexan-3-one;N-[2-[2-[2-[4-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]propanamide;N-[6-[4-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]hexyl]propanamide;9-[4-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]nonan-3-one;N-[8-[4-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]octyl]propanamide?
The IUPAC name of 2-[[5-chloro-2-[4-(4-decylpiperazin-1-yl)-2-methoxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide;[4-[8-(methylamino)octyl]piperazin-1-yl]-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone;6-[2-[2-[2-[4-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]hexan-3-one;N-[2-[2-[2-[4-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]propanamide;N-[6-[4-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]hexyl]propanamide;9-[4-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]nonan-3-one;N-[8-[4-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]octyl]propanamide (CID 163552322) is 2-[[5-chloro-2-[4-(4-decylpiperazin-1-yl)-2-methoxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide;[4-[8-(methylamino)octyl]piperazin-1-yl]-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone;6-[2-[2-[2-[4-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]hexan-3-one;N-[2-[2-[2-[4-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]propanamide;N-[6-[4-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]hexyl]propanamide;9-[4-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]nonan-3-one;N-[8-[4-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]octyl]propanamide.
What is the SMILES notation for 2-[[5-chloro-2-[4-(4-decylpiperazin-1-yl)-2-methoxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide;[4-[8-(methylamino)octyl]piperazin-1-yl]-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone;6-[2-[2-[2-[4-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]hexan-3-one;N-[2-[2-[2-[4-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]propanamide;N-[6-[4-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]hexyl]propanamide;9-[4-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]nonan-3-one;N-[8-[4-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]octyl]propanamide?
The canonical SMILES for 2-[[5-chloro-2-[4-(4-decylpiperazin-1-yl)-2-methoxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide;[4-[8-(methylamino)octyl]piperazin-1-yl]-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone;6-[2-[2-[2-[4-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]hexan-3-one;N-[2-[2-[2-[4-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]propanamide;N-[6-[4-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]hexyl]propanamide;9-[4-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]nonan-3-one;N-[8-[4-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]octyl]propanamide is CCC(=O)CCCCCCN1CCN(C(=O)c2ccc(Nc3ncc(C(F)(F)F)c(NCc4cccc(S(C)(=O)=O)c4)n3)cc2)CC1.CCC(=O)CCCOCCOCCOCCN1CCN(C(=O)c2ccc(Nc3ncc(C(F)(F)F)c(NCc4cccc(S(C)(=O)=O)c4)n3)cc2)CC1.CCC(=O)NCCCCCCCCN1CCN(C(=O)c2ccc(Nc3ncc(C(F)(F)F)c(NCc4cccc(S(C)(=O)=O)c4)n3)cc2)CC1.CCC(=O)NCCCCCCN1CCN(C(=O)c2ccc(Nc3ncc(C(F)(F)F)c(NCc4cccc(S(C)(=O)=O)c4)n3)cc2)CC1.CCC(=O)NCCOCCOCCN1CCN(C(=O)c2ccc(Nc3ncc(C(F)(F)F)c(NCc4cccc(S(C)(=O)=O)c4)n3)cc2)CC1.CCCCCCCCCCN1CCN(c2ccc(Nc3ncc(Cl)c(Nc4ccccc4C(=O)NC)n3)c(OC)c2)CC1.CNCCCCCCCCN1CCN(C(=O)c2ccc(Nc3ncc(C(F)(F)F)c(NCc4cccc(S(C)(=O)=O)c4)n3)cc2)CC1.
What is the InChIKey of 2-[[5-chloro-2-[4-(4-decylpiperazin-1-yl)-2-methoxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide;[4-[8-(methylamino)octyl]piperazin-1-yl]-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone;6-[2-[2-[2-[4-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]hexan-3-one;N-[2-[2-[2-[4-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]propanamide;N-[6-[4-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]hexyl]propanamide;9-[4-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]nonan-3-one;N-[8-[4-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]octyl]propanamide?
The InChIKey is FKCKHRYEEHRPHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H47F3N6O7S.C35H46F3N7O4S.C33H46ClN7O2.C33H42F3N7O6S.C33H42F3N7O4S.C33H44F3N7O3S.C33H41F3N6O4S/c1-3-30(46)7-5-18-50-20-22-52-23-21-51-19-17-44-13-15-45(16-14-44)34(47)28-9-11-29(12-10-28)42-35-41-26-32(36(37,38)39)33(43-35)40-25-27-6-4-8-31(24-27)53(2,48)49;1-3-31(46)39-17-8-6-4-5-7-9-18-44-19-21-45(22-20-44)33(47)27-13-15-28(16-14-27)42-34-41-25-30(35(36,37)38)32(43-34)40-24-26-11-10-12-29(23-26)50(2,48)49;1-4-5-6-7-8-9-10-13-18-40-19-21-41(22-20-40)25-16-17-29(30(23-25)43-3)38-33-36-24-27(34)31(39-33)37-28-15-12-11-14-26(28)32(42)35-2;1-3-29(44)37-11-17-48-19-20-49-18-16-42-12-14-43(15-13-42)31(45)25-7-9-26(10-8-25)40-32-39-23-28(33(34,35)36)30(41-32)38-22-24-5-4-6-27(21-24)50(2,46)47;1-3-29(44)37-15-6-4-5-7-16-42-17-19-43(20-18-42)31(45)25-11-13-26(14-12-25)40-32-39-23-28(33(34,35)36)30(41-32)38-22-24-9-8-10-27(21-24)48(2,46)47;1-37-16-7-5-3-4-6-8-17-42-18-20-43(21-19-42)31(44)26-12-14-27(15-13-26)40-32-39-24-29(33(34,35)36)30(41-32)38-23-25-10-9-11-28(22-25)47(2,45)46;1-3-27(43)10-6-4-5-7-16-41-17-19-42(20-18-41)31(44)25-12-14-26(15-13-25)39-32-38-23-29(33(34,35)36)30(40-32)37-22-24-9-8-11-28(21-24)47(2,45)46/h4,6,8-12,24,26H,3,5,7,13-23,25H2,1-2H3,(H2,40,41,42,43);10-16,23,25H,3-9,17-22,24H2,1-2H3,(H,39,46)(H2,40,41,42,43);11-12,14-17,23-24H,4-10,13,18-22H2,1-3H3,(H,35,42)(H2,36,37,38,39);4-10,21,23H,3,11-20,22H2,1-2H3,(H,37,44)(H2,38,39,40,41);8-14,21,23H,3-7,15-20,22H2,1-2H3,(H,37,44)(H2,38,39,40,41);9-15,22,24,37H,3-8,16-21,23H2,1-2H3,(H2,38,39,40,41);8-9,11-15,21,23H,3-7,10,16-20,22H2,1-2H3,(H2,37,38,39,40).
What are the key properties of 2-[[5-chloro-2-[4-(4-decylpiperazin-1-yl)-2-methoxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide;[4-[8-(methylamino)octyl]piperazin-1-yl]-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone;6-[2-[2-[2-[4-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]hexan-3-one;N-[2-[2-[2-[4-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]propanamide;N-[6-[4-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]hexyl]propanamide;9-[4-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]nonan-3-one;N-[8-[4-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]octyl]propanamide?
2-[[5-chloro-2-[4-(4-decylpiperazin-1-yl)-2-methoxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide;[4-[8-(methylamino)octyl]piperazin-1-yl]-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone;6-[2-[2-[2-[4-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]hexan-3-one;N-[2-[2-[2-[4-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]propanamide;N-[6-[4-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]hexyl]propanamide;9-[4-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]nonan-3-one;N-[8-[4-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]octyl]propanamide has a molecular weight of 4853.18 g/mol, XLogP of 38.13, 117 rotatable bonds, 19 hydrogen bond donors, and 67 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-chloro-2-[4-(4-decylpiperazin-1-yl)-2-methoxyanilino]pyrimidin-4-yl]amino]-N-methylbenzamide;[4-[8-(methylamino)octyl]piperazin-1-yl]-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanone;6-[2-[2-[2-[4-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethoxy]ethoxy]ethoxy]hexan-3-one;N-[2-[2-[2-[4-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]ethoxy]ethoxy]ethyl]propanamide;N-[6-[4-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]hexyl]propanamide;9-[4-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]nonan-3-one;N-[8-[4-[4-[[4-[(3-methylsulfonylphenyl)methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzoyl]piperazin-1-yl]octyl]propanamide is sourced from PubChem (CID 163552322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).