N-[4-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]-2-dimethylphosphorylphenyl]prop-2-enamide;N-[4-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]-3-dimethylphosphorylphenyl]prop-2-enamide;N-[4-[1-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-2-hydroxypropan-2-yl]phenyl]prop-2-enamide;1-[2-(2-dimethylphosphoryl-4-methylphenyl)ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;1-[2-(3-dimethylphosphoryl-4-methylphenyl)ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;1-[2-hydroxy-2-(3-methylphenyl)ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile

C213H223F18N39O9P4S6 — CID 159175079

IUPACN-[4-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]-2-dimethylphosphorylphenyl]prop-2-enamide;N-[4-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]-3-dimethylphosphorylphenyl]prop-2-enamide;N-[4-[1-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-2-hydroxypropan-2-yl]phenyl]prop-2-enamide;1-[2-(2-dimethylphosphoryl-4-methylphenyl)ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;1-[2-(3-dimethylphosphoryl-4-methylphenyl)ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;1-[2-hydroxy-2-(3-methylphenyl)ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile
SMILESC=CC(=O)Nc1ccc(C(C)(O)Cn2c(C#N)cc3c(C)c(CN4CCC(Nc5ncnc6sc(CC(F)(F)F)cc56)CC4)ccc32)cc1.C=CC(=O)Nc1ccc(CCn2c(C#N)cc3c(C)c(CN4CCC(Nc5ncnc6sc(CC(F)(F)F)cc56)CC4)ccc32)c(P(C)(C)=O)c1.C=CC(=O)Nc1ccc(CCn2c(C#N)cc3c(C)c(CN4CCC(Nc5ncnc6sc(CC(F)(F)F)cc56)CC4)ccc32)cc1P(C)(C)=O.Cc1ccc(CCn2c(C#N)cc3c(C)c(CN4CCC(Nc5ncnc6sc(CC(F)(F)F)cc56)CC4)ccc32)c(P(C)(C)=O)c1.Cc1ccc(CCn2c(C#N)cc3c(C)c(CN4CCC(Nc5ncnc6sc(CC(F)(F)F)cc56)CC4)ccc32)cc1P(C)(C)=O.Cc1cccc(C(O)Cn2c(C#N)cc3c(C)c(CN4CCC(Nc5ncnc6sc(CC(F)(F)F)cc56)CC4)ccc32)c1
InChIInChI=1S/2C37H39F3N7O2PS.C36H36F3N7O2S.2C35H38F3N6OPS.C33H33F3N6OS/c1-5-34(48)44-27-8-6-24(33(16-27)50(3,4)49)10-15-47-28(20-41)17-30-23(2)25(7-9-32(30)47)21-46-13-11-26(12-14-46)45-35-31-18-29(19-37(38,39)40)51-36(31)43-22-42-35;1-5-34(48)45-31-8-6-24(16-33(31)50(3,4)49)10-15-47-27(20-41)17-29-23(2)25(7-9-32(29)47)21-46-13-11-26(12-14-46)44-35-30-18-28(19-37(38,39)40)51-36(30)43-22-42-35;1-4-32(47)43-25-8-6-24(7-9-25)35(3,48)20-46-27(18-40)15-29-22(2)23(5-10-31(29)46)19-45-13-11-26(12-14-45)44-33-30-16-28(17-36(37,38)39)49-34(30)42-21-41-33;1-22-5-6-24(15-32(22)46(3,4)45)9-14-44-27(19-39)16-29-23(2)25(7-8-31(29)44)20-43-12-10-26(11-13-43)42-33-30-17-28(18-35(36,37)38)47-34(30)41-21-40-33;1-22-5-6-24(32(15-22)46(3,4)45)9-14-44-27(19-39)16-29-23(2)25(7-8-31(29)44)20-43-12-10-26(11-13-43)42-33-30-17-28(18-35(36,37)38)47-34(30)41-21-40-33;1-20-4-3-5-22(12-20)30(43)18-42-25(16-37)13-27-21(2)23(6-7-29(27)42)17-41-10-8-24(9-11-41)40-31-28-14-26(15-33(34,35)36)44-32(28)39-19-38-31/h5-9,16-18,22,26H,1,10-15,19,21H2,2-4H3,(H,44,48)(H,42,43,45);5-9,16-18,22,26H,1,10-15,19,21H2,2-4H3,(H,45,48)(H,42,43,44);4-10,15-16,21,26,48H,1,11-14,17,19-20H2,2-3H3,(H,43,47)(H,41,42,44);2*5-8,15-17,21,26H,9-14,18,20H2,1-4H3,(H,40,41,42);3-7,12-14,19,24,30,43H,8-11,15,17-18H2,1-2H3,(H,38,39,40)
InChIKeyKMEFOBAJZBEHGJ-UHFFFAOYSA-N
MW4131.65 g/mol
LogP44.95
Rot. Bonds58

About N-[4-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]-2-dimethylphosphorylphenyl]prop-2-enamide;N-[4-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]-3-dimethylphosphorylphenyl]prop-2-enamide;N-[4-[1-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-2-hydroxypropan-2-yl]phenyl]prop-2-enamide;1-[2-(2-dimethylphosphoryl-4-methylphenyl)ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;1-[2-(3-dimethylphosphoryl-4-methylphenyl)ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;1-[2-hydroxy-2-(3-methylphenyl)ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile

N-[4-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]-2-dimethylphosphorylphenyl]prop-2-enamide;N-[4-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]-3-dimethylphosphorylphenyl]prop-2-enamide;N-[4-[1-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-2-hydroxypropan-2-yl]phenyl]prop-2-enamide;1-[2-(2-dimethylphosphoryl-4-methylphenyl)ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;1-[2-(3-dimethylphosphoryl-4-methylphenyl)ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;1-[2-hydroxy-2-(3-methylphenyl)ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile (PubChem CID 159175079) has the molecular formula C213H223F18N39O9P4S6 and a molecular weight of 4131.65 g/mol. Its IUPAC name is N-[4-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]-2-dimethylphosphorylphenyl]prop-2-enamide;N-[4-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]-3-dimethylphosphorylphenyl]prop-2-enamide;N-[4-[1-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-2-hydroxypropan-2-yl]phenyl]prop-2-enamide;1-[2-(2-dimethylphosphoryl-4-methylphenyl)ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;1-[2-(3-dimethylphosphoryl-4-methylphenyl)ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;1-[2-hydroxy-2-(3-methylphenyl)ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile.

Molecular Properties

Compound NameN-[4-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]-2-dimethylphosphorylphenyl]prop-2-enamide;N-[4-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]-3-dimethylphosphorylphenyl]prop-2-enamide;N-[4-[1-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-2-hydroxypropan-2-yl]phenyl]prop-2-enamide;1-[2-(2-dimethylphosphoryl-4-methylphenyl)ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;1-[2-(3-dimethylphosphoryl-4-methylphenyl)ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;1-[2-hydroxy-2-(3-methylphenyl)ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile
PubChem CID159175079
Molecular FormulaC213H223F18N39O9P4S6
Molecular Weight4131.65 g/mol
Exact Mass4128.52
IUPAC NameN-[4-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]-2-dimethylphosphorylphenyl]prop-2-enamide;N-[4-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]-3-dimethylphosphorylphenyl]prop-2-enamide;N-[4-[1-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-2-hydroxypropan-2-yl]phenyl]prop-2-enamide;1-[2-(2-dimethylphosphoryl-4-methylphenyl)ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;1-[2-(3-dimethylphosphoryl-4-methylphenyl)ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;1-[2-hydroxy-2-(3-methylphenyl)ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile
SMILESC=CC(=O)Nc1ccc(C(C)(O)Cn2c(C#N)cc3c(C)c(CN4CCC(Nc5ncnc6sc(CC(F)(F)F)cc56)CC4)ccc32)cc1.C=CC(=O)Nc1ccc(CCn2c(C#N)cc3c(C)c(CN4CCC(Nc5ncnc6sc(CC(F)(F)F)cc56)CC4)ccc32)c(P(C)(C)=O)c1.C=CC(=O)Nc1ccc(CCn2c(C#N)cc3c(C)c(CN4CCC(Nc5ncnc6sc(CC(F)(F)F)cc56)CC4)ccc32)cc1P(C)(C)=O.Cc1ccc(CCn2c(C#N)cc3c(C)c(CN4CCC(Nc5ncnc6sc(CC(F)(F)F)cc56)CC4)ccc32)c(P(C)(C)=O)c1.Cc1ccc(CCn2c(C#N)cc3c(C)c(CN4CCC(Nc5ncnc6sc(CC(F)(F)F)cc56)CC4)ccc32)cc1P(C)(C)=O.Cc1cccc(C(O)Cn2c(C#N)cc3c(C)c(CN4CCC(Nc5ncnc6sc(CC(F)(F)F)cc56)CC4)ccc32)c1
InChIInChI=1S/2C37H39F3N7O2PS.C36H36F3N7O2S.2C35H38F3N6OPS.C33H33F3N6OS/c1-5-34(48)44-27-8-6-24(33(16-27)50(3,4)49)10-15-47-28(20-41)17-30-23(2)25(7-9-32(30)47)21-46-13-11-26(12-14-46)45-35-31-18-29(19-37(38,39)40)51-36(31)43-22-42-35;1-5-34(48)45-31-8-6-24(16-33(31)50(3,4)49)10-15-47-27(20-41)17-29-23(2)25(7-9-32(29)47)21-46-13-11-26(12-14-46)44-35-30-18-28(19-37(38,39)40)51-36(30)43-22-42-35;1-4-32(47)43-25-8-6-24(7-9-25)35(3,48)20-46-27(18-40)15-29-22(2)23(5-10-31(29)46)19-45-13-11-26(12-14-45)44-33-30-16-28(17-36(37,38)39)49-34(30)42-21-41-33;1-22-5-6-24(15-32(22)46(3,4)45)9-14-44-27(19-39)16-29-23(2)25(7-8-31(29)44)20-43-12-10-26(11-13-43)42-33-30-17-28(18-35(36,37)38)47-34(30)41-21-40-33;1-22-5-6-24(32(15-22)46(3,4)45)9-14-44-27(19-39)16-29-23(2)25(7-8-31(29)44)20-43-12-10-26(11-13-43)42-33-30-17-28(18-35(36,37)38)47-34(30)41-21-40-33;1-20-4-3-5-22(12-20)30(43)18-42-25(16-37)13-27-21(2)23(6-7-29(27)42)17-41-10-8-24(9-11-41)40-31-28-14-26(15-33(34,35)36)44-32(28)39-19-38-31/h5-9,16-18,22,26H,1,10-15,19,21H2,2-4H3,(H,44,48)(H,42,43,45);5-9,16-18,22,26H,1,10-15,19,21H2,2-4H3,(H,45,48)(H,42,43,44);4-10,15-16,21,26,48H,1,11-14,17,19-20H2,2-3H3,(H,43,47)(H,41,42,44);2*5-8,15-17,21,26H,9-14,18,20H2,1-4H3,(H,40,41,42);3-7,12-14,19,24,30,43H,8-11,15,17-18H2,1-2H3,(H,38,39,40)
InChIKeyKMEFOBAJZBEHGJ-UHFFFAOYSA-N
XLogP44.95
TPSA614.66 Ų
H-Bond Donors11
H-Bond Acceptors51
Rotatable Bonds58
Heavy Atoms289
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004131.65
LogP ≤ 544.95
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1051

Analyze N-[4-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]-2-dimethylphosphorylphenyl]prop-2-enamide;N-[4-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]-3-dimethylphosphorylphenyl]prop-2-enamide;N-[4-[1-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-2-hydroxypropan-2-yl]phenyl]prop-2-enamide;1-[2-(2-dimethylphosphoryl-4-methylphenyl)ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;1-[2-(3-dimethylphosphoryl-4-methylphenyl)ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;1-[2-hydroxy-2-(3-methylphenyl)ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]-2-dimethylphosphorylphenyl]prop-2-enamide;N-[4-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]-3-dimethylphosphorylphenyl]prop-2-enamide;N-[4-[1-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-2-hydroxypropan-2-yl]phenyl]prop-2-enamide;1-[2-(2-dimethylphosphoryl-4-methylphenyl)ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;1-[2-(3-dimethylphosphoryl-4-methylphenyl)ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;1-[2-hydroxy-2-(3-methylphenyl)ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile?
The IUPAC name of N-[4-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]-2-dimethylphosphorylphenyl]prop-2-enamide;N-[4-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]-3-dimethylphosphorylphenyl]prop-2-enamide;N-[4-[1-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-2-hydroxypropan-2-yl]phenyl]prop-2-enamide;1-[2-(2-dimethylphosphoryl-4-methylphenyl)ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;1-[2-(3-dimethylphosphoryl-4-methylphenyl)ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;1-[2-hydroxy-2-(3-methylphenyl)ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile (CID 159175079) is N-[4-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]-2-dimethylphosphorylphenyl]prop-2-enamide;N-[4-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]-3-dimethylphosphorylphenyl]prop-2-enamide;N-[4-[1-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-2-hydroxypropan-2-yl]phenyl]prop-2-enamide;1-[2-(2-dimethylphosphoryl-4-methylphenyl)ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;1-[2-(3-dimethylphosphoryl-4-methylphenyl)ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;1-[2-hydroxy-2-(3-methylphenyl)ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile.
What is the SMILES notation for N-[4-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]-2-dimethylphosphorylphenyl]prop-2-enamide;N-[4-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]-3-dimethylphosphorylphenyl]prop-2-enamide;N-[4-[1-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-2-hydroxypropan-2-yl]phenyl]prop-2-enamide;1-[2-(2-dimethylphosphoryl-4-methylphenyl)ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;1-[2-(3-dimethylphosphoryl-4-methylphenyl)ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;1-[2-hydroxy-2-(3-methylphenyl)ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile?
The canonical SMILES for N-[4-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]-2-dimethylphosphorylphenyl]prop-2-enamide;N-[4-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]-3-dimethylphosphorylphenyl]prop-2-enamide;N-[4-[1-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-2-hydroxypropan-2-yl]phenyl]prop-2-enamide;1-[2-(2-dimethylphosphoryl-4-methylphenyl)ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;1-[2-(3-dimethylphosphoryl-4-methylphenyl)ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;1-[2-hydroxy-2-(3-methylphenyl)ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile is C=CC(=O)Nc1ccc(C(C)(O)Cn2c(C#N)cc3c(C)c(CN4CCC(Nc5ncnc6sc(CC(F)(F)F)cc56)CC4)ccc32)cc1.C=CC(=O)Nc1ccc(CCn2c(C#N)cc3c(C)c(CN4CCC(Nc5ncnc6sc(CC(F)(F)F)cc56)CC4)ccc32)c(P(C)(C)=O)c1.C=CC(=O)Nc1ccc(CCn2c(C#N)cc3c(C)c(CN4CCC(Nc5ncnc6sc(CC(F)(F)F)cc56)CC4)ccc32)cc1P(C)(C)=O.Cc1ccc(CCn2c(C#N)cc3c(C)c(CN4CCC(Nc5ncnc6sc(CC(F)(F)F)cc56)CC4)ccc32)c(P(C)(C)=O)c1.Cc1ccc(CCn2c(C#N)cc3c(C)c(CN4CCC(Nc5ncnc6sc(CC(F)(F)F)cc56)CC4)ccc32)cc1P(C)(C)=O.Cc1cccc(C(O)Cn2c(C#N)cc3c(C)c(CN4CCC(Nc5ncnc6sc(CC(F)(F)F)cc56)CC4)ccc32)c1.
What is the InChIKey of N-[4-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]-2-dimethylphosphorylphenyl]prop-2-enamide;N-[4-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]-3-dimethylphosphorylphenyl]prop-2-enamide;N-[4-[1-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-2-hydroxypropan-2-yl]phenyl]prop-2-enamide;1-[2-(2-dimethylphosphoryl-4-methylphenyl)ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;1-[2-(3-dimethylphosphoryl-4-methylphenyl)ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;1-[2-hydroxy-2-(3-methylphenyl)ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile?
The InChIKey is KMEFOBAJZBEHGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C37H39F3N7O2PS.C36H36F3N7O2S.2C35H38F3N6OPS.C33H33F3N6OS/c1-5-34(48)44-27-8-6-24(33(16-27)50(3,4)49)10-15-47-28(20-41)17-30-23(2)25(7-9-32(30)47)21-46-13-11-26(12-14-46)45-35-31-18-29(19-37(38,39)40)51-36(31)43-22-42-35;1-5-34(48)45-31-8-6-24(16-33(31)50(3,4)49)10-15-47-27(20-41)17-29-23(2)25(7-9-32(29)47)21-46-13-11-26(12-14-46)44-35-30-18-28(19-37(38,39)40)51-36(30)43-22-42-35;1-4-32(47)43-25-8-6-24(7-9-25)35(3,48)20-46-27(18-40)15-29-22(2)23(5-10-31(29)46)19-45-13-11-26(12-14-45)44-33-30-16-28(17-36(37,38)39)49-34(30)42-21-41-33;1-22-5-6-24(15-32(22)46(3,4)45)9-14-44-27(19-39)16-29-23(2)25(7-8-31(29)44)20-43-12-10-26(11-13-43)42-33-30-17-28(18-35(36,37)38)47-34(30)41-21-40-33;1-22-5-6-24(32(15-22)46(3,4)45)9-14-44-27(19-39)16-29-23(2)25(7-8-31(29)44)20-43-12-10-26(11-13-43)42-33-30-17-28(18-35(36,37)38)47-34(30)41-21-40-33;1-20-4-3-5-22(12-20)30(43)18-42-25(16-37)13-27-21(2)23(6-7-29(27)42)17-41-10-8-24(9-11-41)40-31-28-14-26(15-33(34,35)36)44-32(28)39-19-38-31/h5-9,16-18,22,26H,1,10-15,19,21H2,2-4H3,(H,44,48)(H,42,43,45);5-9,16-18,22,26H,1,10-15,19,21H2,2-4H3,(H,45,48)(H,42,43,44);4-10,15-16,21,26,48H,1,11-14,17,19-20H2,2-3H3,(H,43,47)(H,41,42,44);2*5-8,15-17,21,26H,9-14,18,20H2,1-4H3,(H,40,41,42);3-7,12-14,19,24,30,43H,8-11,15,17-18H2,1-2H3,(H,38,39,40).
What are the key properties of N-[4-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]-2-dimethylphosphorylphenyl]prop-2-enamide;N-[4-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]-3-dimethylphosphorylphenyl]prop-2-enamide;N-[4-[1-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-2-hydroxypropan-2-yl]phenyl]prop-2-enamide;1-[2-(2-dimethylphosphoryl-4-methylphenyl)ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;1-[2-(3-dimethylphosphoryl-4-methylphenyl)ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;1-[2-hydroxy-2-(3-methylphenyl)ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile?
N-[4-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]-2-dimethylphosphorylphenyl]prop-2-enamide;N-[4-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]-3-dimethylphosphorylphenyl]prop-2-enamide;N-[4-[1-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-2-hydroxypropan-2-yl]phenyl]prop-2-enamide;1-[2-(2-dimethylphosphoryl-4-methylphenyl)ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;1-[2-(3-dimethylphosphoryl-4-methylphenyl)ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;1-[2-hydroxy-2-(3-methylphenyl)ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile has a molecular weight of 4131.65 g/mol, XLogP of 44.95, 58 rotatable bonds, 11 hydrogen bond donors, and 51 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]-2-dimethylphosphorylphenyl]prop-2-enamide;N-[4-[2-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]ethyl]-3-dimethylphosphorylphenyl]prop-2-enamide;N-[4-[1-[2-cyano-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indol-1-yl]-2-hydroxypropan-2-yl]phenyl]prop-2-enamide;1-[2-(2-dimethylphosphoryl-4-methylphenyl)ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;1-[2-(3-dimethylphosphoryl-4-methylphenyl)ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile;1-[2-hydroxy-2-(3-methylphenyl)ethyl]-4-methyl-5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]indole-2-carbonitrile is sourced from PubChem (CID 159175079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).