[amino-(2-methylanilino)methylidene]-(2-methylphenyl)azanium;1-(1,3-benzothiazol-2-yl)-3-[[2,4-bis(1-methoxypropan-2-ylamino)-6-(3-methoxypropylamino)pyrimidin-5-yl]diazenyl]pyrazole-4-carbonitrile;1-(1,3-benzothiazol-2-yl)-3-[[2-[ethyl(1-methoxypropan-2-yl)amino]-4-(1-methoxypropan-2-ylamino)-6-(3-methoxypropylamino)pyrimidin-5-yl]diazenyl]pyrazole-4-carbonitrile;1-(1,3-benzothiazol-2-yl)-3-[[4-(1-methoxypropan-2-ylamino)-2-[1-methoxypropan-2-yl(methyl)amino]-6-(3-methoxypropylamino)pyrimidin-5-yl]diazenyl]pyrazole-4-carbonitrile;3-[[2,4-bis(1-methoxypropan-2-ylamino)-6-(3-methoxypropylamino)pyrimidin-5-yl]diazenyl]-1-(3-methyl-1,2,4-thiadiazol-5-yl)pyrazole-4-carbonitrile;4-[[4-[[5-cyano-1-(2-ethylhexyl)-6-hydroxy-4-methyl-2-oxo-3-pyridinyl]diazenyl]phenyl]sulfonylamino]benzoate;4-[[4-[[5-cyano-1-(2-ethylhexyl)-6-hydroxy-4-methyl-2-oxo-3-pyridinyl]diazenyl]phenyl]sulfonyl-ethylamino]benzoic acid;3-[[5-[[4-cyano-1-(3-methyl-1,2,4-thiadiazol-5-yl)pyrazol-3-yl]diazenyl]-6-(1-methoxypropan-2-ylamino)-2-(2,4,6-trimethylanilino)pyrimidin-4-yl]amino]propanoic acid

C207H260N70O27S7 — CID 158256040

IUPAC[amino-(2-methylanilino)methylidene]-(2-methylphenyl)azanium;1-(1,3-benzothiazol-2-yl)-3-[[2,4-bis(1-methoxypropan-2-ylamino)-6-(3-methoxypropylamino)pyrimidin-5-yl]diazenyl]pyrazole-4-carbonitrile;1-(1,3-benzothiazol-2-yl)-3-[[2-[ethyl(1-methoxypropan-2-yl)amino]-4-(1-methoxypropan-2-ylamino)-6-(3-methoxypropylamino)pyrimidin-5-yl]diazenyl]pyrazole-4-carbonitrile;1-(1,3-benzothiazol-2-yl)-3-[[4-(1-methoxypropan-2-ylamino)-2-[1-methoxypropan-2-yl(methyl)amino]-6-(3-methoxypropylamino)pyrimidin-5-yl]diazenyl]pyrazole-4-carbonitrile;3-[[2,4-bis(1-methoxypropan-2-ylamino)-6-(3-methoxypropylamino)pyrimidin-5-yl]diazenyl]-1-(3-methyl-1,2,4-thiadiazol-5-yl)pyrazole-4-carbonitrile;4-[[4-[[5-cyano-1-(2-ethylhexyl)-6-hydroxy-4-methyl-2-oxo-3-pyridinyl]diazenyl]phenyl]sulfonylamino]benzoate;4-[[4-[[5-cyano-1-(2-ethylhexyl)-6-hydroxy-4-methyl-2-oxo-3-pyridinyl]diazenyl]phenyl]sulfonyl-ethylamino]benzoic acid;3-[[5-[[4-cyano-1-(3-methyl-1,2,4-thiadiazol-5-yl)pyrazol-3-yl]diazenyl]-6-(1-methoxypropan-2-ylamino)-2-(2,4,6-trimethylanilino)pyrimidin-4-yl]amino]propanoic acid
SMILESCCCCC(CC)Cn1c(O)c(C#N)c(C)c(/N=N/c2ccc(S(=O)(=O)N(CC)c3ccc(C(=O)O)cc3)cc2)c1=O.CCCCC(CC)Cn1c(O)c(C#N)c(C)c(/N=N/c2ccc(S(=O)(=O)Nc3ccc(C(=O)[O-])cc3)cc2)c1=O.CCN(c1nc(NCCCOC)c(/N=N/c2nn(-c3nc4ccccc4s3)cc2C#N)c(NC(C)COC)n1)C(C)COC.COCC(C)Nc1nc(Nc2c(C)cc(C)cc2C)nc(NCCC(=O)O)c1/N=N/c1nn(-c2nc(C)ns2)cc1C#N.COCCCNc1nc(N(C)C(C)COC)nc(NC(C)COC)c1/N=N/c1nn(-c2nc3ccccc3s2)cc1C#N.COCCCNc1nc(NC(C)COC)nc(NC(C)COC)c1/N=N/c1nn(-c2nc(C)ns2)cc1C#N.COCCCNc1nc(NC(C)COC)nc(NC(C)COC)c1/N=N/c1nn(-c2nc3ccccc3s2)cc1C#N.Cc1ccccc1N/C(N)=[NH+]/c1ccccc1C
InChIInChI=1S/C30H35N5O6S.C29H39N11O3S.C28H37N11O3S.C28H31N5O6S.C27H32N12O3S.C27H35N11O3S.C23H34N12O3S.C15H17N3/c1-5-8-9-21(6-2)19-34-28(36)26(18-31)20(4)27(29(34)37)33-32-23-12-16-25(17-13-23)42(40,41)35(7-3)24-14-10-22(11-15-24)30(38)39;1-7-39(20(3)18-43-6)28-34-26(31-13-10-14-41-4)24(27(35-28)32-19(2)17-42-5)36-37-25-21(15-30)16-40(38-25)29-33-22-11-8-9-12-23(22)44-29;1-18(16-41-5)31-26-23(25(30-12-9-13-40-4)33-27(34-26)38(3)19(2)17-42-6)35-36-24-20(14-29)15-39(37-24)28-32-21-10-7-8-11-22(21)43-28;1-4-6-7-19(5-2)17-33-26(34)24(16-29)18(3)25(27(33)35)31-30-21-12-14-23(15-13-21)40(38,39)32-22-10-8-20(9-11-22)28(36)37;1-14-9-15(2)21(16(3)10-14)32-26-33-24(29-8-7-20(40)41)22(25(34-26)30-17(4)13-42-6)35-36-23-19(11-28)12-39(37-23)27-31-18(5)38-43-27;1-17(15-40-4)30-25-22(24(29-11-8-12-39-3)33-26(34-25)31-18(2)16-41-5)35-36-23-19(13-28)14-38(37-23)27-32-20-9-6-7-10-21(20)42-27;1-14(12-37-5)26-21-18(20(25-8-7-9-36-4)29-22(30-21)27-15(2)13-38-6)31-32-19-17(10-24)11-35(33-19)23-28-16(3)34-39-23;1-11-7-3-5-9-13(11)17-15(16)18-14-10-6-4-8-12(14)2/h10-17,21,36H,5-9,19H2,1-4H3,(H,38,39);8-9,11-12,16,19-20H,7,10,13-14,17-18H2,1-6H3,(H2,31,32,34,35);7-8,10-11,15,18-19H,9,12-13,16-17H2,1-6H3,(H2,30,31,33,34);8-15,19,32,34H,4-7,17H2,1-3H3,(H,36,37);9-10,12,17H,7-8,13H2,1-6H3,(H,40,41)(H3,29,30,32,33,34);6-7,9-10,14,17-18H,8,11-12,15-16H2,1-5H3,(H3,29,30,31,33,34);11,14-15H,7-9,12-13H2,1-6H3,(H3,25,26,27,29,30);3-10H,1-2H3,(H3,16,17,18)/b33-32+;37-36+;36-35+;31-30+;2*36-35+;32-31+;
InChIKeyZJQODLVRCQORIQ-LKNUOHMOSA-N
MW4385.29 g/mol
LogP35.96
Rot. Bonds105

About [amino-(2-methylanilino)methylidene]-(2-methylphenyl)azanium;1-(1,3-benzothiazol-2-yl)-3-[[2,4-bis(1-methoxypropan-2-ylamino)-6-(3-methoxypropylamino)pyrimidin-5-yl]diazenyl]pyrazole-4-carbonitrile;1-(1,3-benzothiazol-2-yl)-3-[[2-[ethyl(1-methoxypropan-2-yl)amino]-4-(1-methoxypropan-2-ylamino)-6-(3-methoxypropylamino)pyrimidin-5-yl]diazenyl]pyrazole-4-carbonitrile;1-(1,3-benzothiazol-2-yl)-3-[[4-(1-methoxypropan-2-ylamino)-2-[1-methoxypropan-2-yl(methyl)amino]-6-(3-methoxypropylamino)pyrimidin-5-yl]diazenyl]pyrazole-4-carbonitrile;3-[[2,4-bis(1-methoxypropan-2-ylamino)-6-(3-methoxypropylamino)pyrimidin-5-yl]diazenyl]-1-(3-methyl-1,2,4-thiadiazol-5-yl)pyrazole-4-carbonitrile;4-[[4-[[5-cyano-1-(2-ethylhexyl)-6-hydroxy-4-methyl-2-oxo-3-pyridinyl]diazenyl]phenyl]sulfonylamino]benzoate;4-[[4-[[5-cyano-1-(2-ethylhexyl)-6-hydroxy-4-methyl-2-oxo-3-pyridinyl]diazenyl]phenyl]sulfonyl-ethylamino]benzoic acid;3-[[5-[[4-cyano-1-(3-methyl-1,2,4-thiadiazol-5-yl)pyrazol-3-yl]diazenyl]-6-(1-methoxypropan-2-ylamino)-2-(2,4,6-trimethylanilino)pyrimidin-4-yl]amino]propanoic acid

[amino-(2-methylanilino)methylidene]-(2-methylphenyl)azanium;1-(1,3-benzothiazol-2-yl)-3-[[2,4-bis(1-methoxypropan-2-ylamino)-6-(3-methoxypropylamino)pyrimidin-5-yl]diazenyl]pyrazole-4-carbonitrile;1-(1,3-benzothiazol-2-yl)-3-[[2-[ethyl(1-methoxypropan-2-yl)amino]-4-(1-methoxypropan-2-ylamino)-6-(3-methoxypropylamino)pyrimidin-5-yl]diazenyl]pyrazole-4-carbonitrile;1-(1,3-benzothiazol-2-yl)-3-[[4-(1-methoxypropan-2-ylamino)-2-[1-methoxypropan-2-yl(methyl)amino]-6-(3-methoxypropylamino)pyrimidin-5-yl]diazenyl]pyrazole-4-carbonitrile;3-[[2,4-bis(1-methoxypropan-2-ylamino)-6-(3-methoxypropylamino)pyrimidin-5-yl]diazenyl]-1-(3-methyl-1,2,4-thiadiazol-5-yl)pyrazole-4-carbonitrile;4-[[4-[[5-cyano-1-(2-ethylhexyl)-6-hydroxy-4-methyl-2-oxo-3-pyridinyl]diazenyl]phenyl]sulfonylamino]benzoate;4-[[4-[[5-cyano-1-(2-ethylhexyl)-6-hydroxy-4-methyl-2-oxo-3-pyridinyl]diazenyl]phenyl]sulfonyl-ethylamino]benzoic acid;3-[[5-[[4-cyano-1-(3-methyl-1,2,4-thiadiazol-5-yl)pyrazol-3-yl]diazenyl]-6-(1-methoxypropan-2-ylamino)-2-(2,4,6-trimethylanilino)pyrimidin-4-yl]amino]propanoic acid (PubChem CID 158256040) has the molecular formula C207H260N70O27S7 and a molecular weight of 4385.29 g/mol. Its IUPAC name is [amino-(2-methylanilino)methylidene]-(2-methylphenyl)azanium;1-(1,3-benzothiazol-2-yl)-3-[[2,4-bis(1-methoxypropan-2-ylamino)-6-(3-methoxypropylamino)pyrimidin-5-yl]diazenyl]pyrazole-4-carbonitrile;1-(1,3-benzothiazol-2-yl)-3-[[2-[ethyl(1-methoxypropan-2-yl)amino]-4-(1-methoxypropan-2-ylamino)-6-(3-methoxypropylamino)pyrimidin-5-yl]diazenyl]pyrazole-4-carbonitrile;1-(1,3-benzothiazol-2-yl)-3-[[4-(1-methoxypropan-2-ylamino)-2-[1-methoxypropan-2-yl(methyl)amino]-6-(3-methoxypropylamino)pyrimidin-5-yl]diazenyl]pyrazole-4-carbonitrile;3-[[2,4-bis(1-methoxypropan-2-ylamino)-6-(3-methoxypropylamino)pyrimidin-5-yl]diazenyl]-1-(3-methyl-1,2,4-thiadiazol-5-yl)pyrazole-4-carbonitrile;4-[[4-[[5-cyano-1-(2-ethylhexyl)-6-hydroxy-4-methyl-2-oxo-3-pyridinyl]diazenyl]phenyl]sulfonylamino]benzoate;4-[[4-[[5-cyano-1-(2-ethylhexyl)-6-hydroxy-4-methyl-2-oxo-3-pyridinyl]diazenyl]phenyl]sulfonyl-ethylamino]benzoic acid;3-[[5-[[4-cyano-1-(3-methyl-1,2,4-thiadiazol-5-yl)pyrazol-3-yl]diazenyl]-6-(1-methoxypropan-2-ylamino)-2-(2,4,6-trimethylanilino)pyrimidin-4-yl]amino]propanoic acid.

Molecular Properties

Compound Name[amino-(2-methylanilino)methylidene]-(2-methylphenyl)azanium;1-(1,3-benzothiazol-2-yl)-3-[[2,4-bis(1-methoxypropan-2-ylamino)-6-(3-methoxypropylamino)pyrimidin-5-yl]diazenyl]pyrazole-4-carbonitrile;1-(1,3-benzothiazol-2-yl)-3-[[2-[ethyl(1-methoxypropan-2-yl)amino]-4-(1-methoxypropan-2-ylamino)-6-(3-methoxypropylamino)pyrimidin-5-yl]diazenyl]pyrazole-4-carbonitrile;1-(1,3-benzothiazol-2-yl)-3-[[4-(1-methoxypropan-2-ylamino)-2-[1-methoxypropan-2-yl(methyl)amino]-6-(3-methoxypropylamino)pyrimidin-5-yl]diazenyl]pyrazole-4-carbonitrile;3-[[2,4-bis(1-methoxypropan-2-ylamino)-6-(3-methoxypropylamino)pyrimidin-5-yl]diazenyl]-1-(3-methyl-1,2,4-thiadiazol-5-yl)pyrazole-4-carbonitrile;4-[[4-[[5-cyano-1-(2-ethylhexyl)-6-hydroxy-4-methyl-2-oxo-3-pyridinyl]diazenyl]phenyl]sulfonylamino]benzoate;4-[[4-[[5-cyano-1-(2-ethylhexyl)-6-hydroxy-4-methyl-2-oxo-3-pyridinyl]diazenyl]phenyl]sulfonyl-ethylamino]benzoic acid;3-[[5-[[4-cyano-1-(3-methyl-1,2,4-thiadiazol-5-yl)pyrazol-3-yl]diazenyl]-6-(1-methoxypropan-2-ylamino)-2-(2,4,6-trimethylanilino)pyrimidin-4-yl]amino]propanoic acid
PubChem CID158256040
Molecular FormulaC207H260N70O27S7
Molecular Weight4385.29 g/mol
Exact Mass4381.92
IUPAC Name[amino-(2-methylanilino)methylidene]-(2-methylphenyl)azanium;1-(1,3-benzothiazol-2-yl)-3-[[2,4-bis(1-methoxypropan-2-ylamino)-6-(3-methoxypropylamino)pyrimidin-5-yl]diazenyl]pyrazole-4-carbonitrile;1-(1,3-benzothiazol-2-yl)-3-[[2-[ethyl(1-methoxypropan-2-yl)amino]-4-(1-methoxypropan-2-ylamino)-6-(3-methoxypropylamino)pyrimidin-5-yl]diazenyl]pyrazole-4-carbonitrile;1-(1,3-benzothiazol-2-yl)-3-[[4-(1-methoxypropan-2-ylamino)-2-[1-methoxypropan-2-yl(methyl)amino]-6-(3-methoxypropylamino)pyrimidin-5-yl]diazenyl]pyrazole-4-carbonitrile;3-[[2,4-bis(1-methoxypropan-2-ylamino)-6-(3-methoxypropylamino)pyrimidin-5-yl]diazenyl]-1-(3-methyl-1,2,4-thiadiazol-5-yl)pyrazole-4-carbonitrile;4-[[4-[[5-cyano-1-(2-ethylhexyl)-6-hydroxy-4-methyl-2-oxo-3-pyridinyl]diazenyl]phenyl]sulfonylamino]benzoate;4-[[4-[[5-cyano-1-(2-ethylhexyl)-6-hydroxy-4-methyl-2-oxo-3-pyridinyl]diazenyl]phenyl]sulfonyl-ethylamino]benzoic acid;3-[[5-[[4-cyano-1-(3-methyl-1,2,4-thiadiazol-5-yl)pyrazol-3-yl]diazenyl]-6-(1-methoxypropan-2-ylamino)-2-(2,4,6-trimethylanilino)pyrimidin-4-yl]amino]propanoic acid
SMILESCCCCC(CC)Cn1c(O)c(C#N)c(C)c(/N=N/c2ccc(S(=O)(=O)N(CC)c3ccc(C(=O)O)cc3)cc2)c1=O.CCCCC(CC)Cn1c(O)c(C#N)c(C)c(/N=N/c2ccc(S(=O)(=O)Nc3ccc(C(=O)[O-])cc3)cc2)c1=O.CCN(c1nc(NCCCOC)c(/N=N/c2nn(-c3nc4ccccc4s3)cc2C#N)c(NC(C)COC)n1)C(C)COC.COCC(C)Nc1nc(Nc2c(C)cc(C)cc2C)nc(NCCC(=O)O)c1/N=N/c1nn(-c2nc(C)ns2)cc1C#N.COCCCNc1nc(N(C)C(C)COC)nc(NC(C)COC)c1/N=N/c1nn(-c2nc3ccccc3s2)cc1C#N.COCCCNc1nc(NC(C)COC)nc(NC(C)COC)c1/N=N/c1nn(-c2nc(C)ns2)cc1C#N.COCCCNc1nc(NC(C)COC)nc(NC(C)COC)c1/N=N/c1nn(-c2nc3ccccc3s2)cc1C#N.Cc1ccccc1N/C(N)=[NH+]/c1ccccc1C
InChIInChI=1S/C30H35N5O6S.C29H39N11O3S.C28H37N11O3S.C28H31N5O6S.C27H32N12O3S.C27H35N11O3S.C23H34N12O3S.C15H17N3/c1-5-8-9-21(6-2)19-34-28(36)26(18-31)20(4)27(29(34)37)33-32-23-12-16-25(17-13-23)42(40,41)35(7-3)24-14-10-22(11-15-24)30(38)39;1-7-39(20(3)18-43-6)28-34-26(31-13-10-14-41-4)24(27(35-28)32-19(2)17-42-5)36-37-25-21(15-30)16-40(38-25)29-33-22-11-8-9-12-23(22)44-29;1-18(16-41-5)31-26-23(25(30-12-9-13-40-4)33-27(34-26)38(3)19(2)17-42-6)35-36-24-20(14-29)15-39(37-24)28-32-21-10-7-8-11-22(21)43-28;1-4-6-7-19(5-2)17-33-26(34)24(16-29)18(3)25(27(33)35)31-30-21-12-14-23(15-13-21)40(38,39)32-22-10-8-20(9-11-22)28(36)37;1-14-9-15(2)21(16(3)10-14)32-26-33-24(29-8-7-20(40)41)22(25(34-26)30-17(4)13-42-6)35-36-23-19(11-28)12-39(37-23)27-31-18(5)38-43-27;1-17(15-40-4)30-25-22(24(29-11-8-12-39-3)33-26(34-25)31-18(2)16-41-5)35-36-23-19(13-28)14-38(37-23)27-32-20-9-6-7-10-21(20)42-27;1-14(12-37-5)26-21-18(20(25-8-7-9-36-4)29-22(30-21)27-15(2)13-38-6)31-32-19-17(10-24)11-35(33-19)23-28-16(3)34-39-23;1-11-7-3-5-9-13(11)17-15(16)18-14-10-6-4-8-12(14)2/h10-17,21,36H,5-9,19H2,1-4H3,(H,38,39);8-9,11-12,16,19-20H,7,10,13-14,17-18H2,1-6H3,(H2,31,32,34,35);7-8,10-11,15,18-19H,9,12-13,16-17H2,1-6H3,(H2,30,31,33,34);8-15,19,32,34H,4-7,17H2,1-3H3,(H,36,37);9-10,12,17H,7-8,13H2,1-6H3,(H,40,41)(H3,29,30,32,33,34);6-7,9-10,14,17-18H,8,11-12,15-16H2,1-5H3,(H3,29,30,31,33,34);11,14-15H,7-9,12-13H2,1-6H3,(H3,25,26,27,29,30);3-10H,1-2H3,(H3,16,17,18)/b33-32+;37-36+;36-35+;31-30+;2*36-35+;32-31+;
InChIKeyZJQODLVRCQORIQ-LKNUOHMOSA-N
XLogP35.96
TPSA1265.42 Ų
H-Bond Donors21
H-Bond Acceptors95
Rotatable Bonds105
Heavy Atoms311
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004385.29
LogP ≤ 535.96
H-Bond Donors ≤ 521
H-Bond Acceptors ≤ 1095

Analyze [amino-(2-methylanilino)methylidene]-(2-methylphenyl)azanium;1-(1,3-benzothiazol-2-yl)-3-[[2,4-bis(1-methoxypropan-2-ylamino)-6-(3-methoxypropylamino)pyrimidin-5-yl]diazenyl]pyrazole-4-carbonitrile;1-(1,3-benzothiazol-2-yl)-3-[[2-[ethyl(1-methoxypropan-2-yl)amino]-4-(1-methoxypropan-2-ylamino)-6-(3-methoxypropylamino)pyrimidin-5-yl]diazenyl]pyrazole-4-carbonitrile;1-(1,3-benzothiazol-2-yl)-3-[[4-(1-methoxypropan-2-ylamino)-2-[1-methoxypropan-2-yl(methyl)amino]-6-(3-methoxypropylamino)pyrimidin-5-yl]diazenyl]pyrazole-4-carbonitrile;3-[[2,4-bis(1-methoxypropan-2-ylamino)-6-(3-methoxypropylamino)pyrimidin-5-yl]diazenyl]-1-(3-methyl-1,2,4-thiadiazol-5-yl)pyrazole-4-carbonitrile;4-[[4-[[5-cyano-1-(2-ethylhexyl)-6-hydroxy-4-methyl-2-oxo-3-pyridinyl]diazenyl]phenyl]sulfonylamino]benzoate;4-[[4-[[5-cyano-1-(2-ethylhexyl)-6-hydroxy-4-methyl-2-oxo-3-pyridinyl]diazenyl]phenyl]sulfonyl-ethylamino]benzoic acid;3-[[5-[[4-cyano-1-(3-methyl-1,2,4-thiadiazol-5-yl)pyrazol-3-yl]diazenyl]-6-(1-methoxypropan-2-ylamino)-2-(2,4,6-trimethylanilino)pyrimidin-4-yl]amino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [amino-(2-methylanilino)methylidene]-(2-methylphenyl)azanium;1-(1,3-benzothiazol-2-yl)-3-[[2,4-bis(1-methoxypropan-2-ylamino)-6-(3-methoxypropylamino)pyrimidin-5-yl]diazenyl]pyrazole-4-carbonitrile;1-(1,3-benzothiazol-2-yl)-3-[[2-[ethyl(1-methoxypropan-2-yl)amino]-4-(1-methoxypropan-2-ylamino)-6-(3-methoxypropylamino)pyrimidin-5-yl]diazenyl]pyrazole-4-carbonitrile;1-(1,3-benzothiazol-2-yl)-3-[[4-(1-methoxypropan-2-ylamino)-2-[1-methoxypropan-2-yl(methyl)amino]-6-(3-methoxypropylamino)pyrimidin-5-yl]diazenyl]pyrazole-4-carbonitrile;3-[[2,4-bis(1-methoxypropan-2-ylamino)-6-(3-methoxypropylamino)pyrimidin-5-yl]diazenyl]-1-(3-methyl-1,2,4-thiadiazol-5-yl)pyrazole-4-carbonitrile;4-[[4-[[5-cyano-1-(2-ethylhexyl)-6-hydroxy-4-methyl-2-oxo-3-pyridinyl]diazenyl]phenyl]sulfonylamino]benzoate;4-[[4-[[5-cyano-1-(2-ethylhexyl)-6-hydroxy-4-methyl-2-oxo-3-pyridinyl]diazenyl]phenyl]sulfonyl-ethylamino]benzoic acid;3-[[5-[[4-cyano-1-(3-methyl-1,2,4-thiadiazol-5-yl)pyrazol-3-yl]diazenyl]-6-(1-methoxypropan-2-ylamino)-2-(2,4,6-trimethylanilino)pyrimidin-4-yl]amino]propanoic acid?
The IUPAC name of [amino-(2-methylanilino)methylidene]-(2-methylphenyl)azanium;1-(1,3-benzothiazol-2-yl)-3-[[2,4-bis(1-methoxypropan-2-ylamino)-6-(3-methoxypropylamino)pyrimidin-5-yl]diazenyl]pyrazole-4-carbonitrile;1-(1,3-benzothiazol-2-yl)-3-[[2-[ethyl(1-methoxypropan-2-yl)amino]-4-(1-methoxypropan-2-ylamino)-6-(3-methoxypropylamino)pyrimidin-5-yl]diazenyl]pyrazole-4-carbonitrile;1-(1,3-benzothiazol-2-yl)-3-[[4-(1-methoxypropan-2-ylamino)-2-[1-methoxypropan-2-yl(methyl)amino]-6-(3-methoxypropylamino)pyrimidin-5-yl]diazenyl]pyrazole-4-carbonitrile;3-[[2,4-bis(1-methoxypropan-2-ylamino)-6-(3-methoxypropylamino)pyrimidin-5-yl]diazenyl]-1-(3-methyl-1,2,4-thiadiazol-5-yl)pyrazole-4-carbonitrile;4-[[4-[[5-cyano-1-(2-ethylhexyl)-6-hydroxy-4-methyl-2-oxo-3-pyridinyl]diazenyl]phenyl]sulfonylamino]benzoate;4-[[4-[[5-cyano-1-(2-ethylhexyl)-6-hydroxy-4-methyl-2-oxo-3-pyridinyl]diazenyl]phenyl]sulfonyl-ethylamino]benzoic acid;3-[[5-[[4-cyano-1-(3-methyl-1,2,4-thiadiazol-5-yl)pyrazol-3-yl]diazenyl]-6-(1-methoxypropan-2-ylamino)-2-(2,4,6-trimethylanilino)pyrimidin-4-yl]amino]propanoic acid (CID 158256040) is [amino-(2-methylanilino)methylidene]-(2-methylphenyl)azanium;1-(1,3-benzothiazol-2-yl)-3-[[2,4-bis(1-methoxypropan-2-ylamino)-6-(3-methoxypropylamino)pyrimidin-5-yl]diazenyl]pyrazole-4-carbonitrile;1-(1,3-benzothiazol-2-yl)-3-[[2-[ethyl(1-methoxypropan-2-yl)amino]-4-(1-methoxypropan-2-ylamino)-6-(3-methoxypropylamino)pyrimidin-5-yl]diazenyl]pyrazole-4-carbonitrile;1-(1,3-benzothiazol-2-yl)-3-[[4-(1-methoxypropan-2-ylamino)-2-[1-methoxypropan-2-yl(methyl)amino]-6-(3-methoxypropylamino)pyrimidin-5-yl]diazenyl]pyrazole-4-carbonitrile;3-[[2,4-bis(1-methoxypropan-2-ylamino)-6-(3-methoxypropylamino)pyrimidin-5-yl]diazenyl]-1-(3-methyl-1,2,4-thiadiazol-5-yl)pyrazole-4-carbonitrile;4-[[4-[[5-cyano-1-(2-ethylhexyl)-6-hydroxy-4-methyl-2-oxo-3-pyridinyl]diazenyl]phenyl]sulfonylamino]benzoate;4-[[4-[[5-cyano-1-(2-ethylhexyl)-6-hydroxy-4-methyl-2-oxo-3-pyridinyl]diazenyl]phenyl]sulfonyl-ethylamino]benzoic acid;3-[[5-[[4-cyano-1-(3-methyl-1,2,4-thiadiazol-5-yl)pyrazol-3-yl]diazenyl]-6-(1-methoxypropan-2-ylamino)-2-(2,4,6-trimethylanilino)pyrimidin-4-yl]amino]propanoic acid.
What is the SMILES notation for [amino-(2-methylanilino)methylidene]-(2-methylphenyl)azanium;1-(1,3-benzothiazol-2-yl)-3-[[2,4-bis(1-methoxypropan-2-ylamino)-6-(3-methoxypropylamino)pyrimidin-5-yl]diazenyl]pyrazole-4-carbonitrile;1-(1,3-benzothiazol-2-yl)-3-[[2-[ethyl(1-methoxypropan-2-yl)amino]-4-(1-methoxypropan-2-ylamino)-6-(3-methoxypropylamino)pyrimidin-5-yl]diazenyl]pyrazole-4-carbonitrile;1-(1,3-benzothiazol-2-yl)-3-[[4-(1-methoxypropan-2-ylamino)-2-[1-methoxypropan-2-yl(methyl)amino]-6-(3-methoxypropylamino)pyrimidin-5-yl]diazenyl]pyrazole-4-carbonitrile;3-[[2,4-bis(1-methoxypropan-2-ylamino)-6-(3-methoxypropylamino)pyrimidin-5-yl]diazenyl]-1-(3-methyl-1,2,4-thiadiazol-5-yl)pyrazole-4-carbonitrile;4-[[4-[[5-cyano-1-(2-ethylhexyl)-6-hydroxy-4-methyl-2-oxo-3-pyridinyl]diazenyl]phenyl]sulfonylamino]benzoate;4-[[4-[[5-cyano-1-(2-ethylhexyl)-6-hydroxy-4-methyl-2-oxo-3-pyridinyl]diazenyl]phenyl]sulfonyl-ethylamino]benzoic acid;3-[[5-[[4-cyano-1-(3-methyl-1,2,4-thiadiazol-5-yl)pyrazol-3-yl]diazenyl]-6-(1-methoxypropan-2-ylamino)-2-(2,4,6-trimethylanilino)pyrimidin-4-yl]amino]propanoic acid?
The canonical SMILES for [amino-(2-methylanilino)methylidene]-(2-methylphenyl)azanium;1-(1,3-benzothiazol-2-yl)-3-[[2,4-bis(1-methoxypropan-2-ylamino)-6-(3-methoxypropylamino)pyrimidin-5-yl]diazenyl]pyrazole-4-carbonitrile;1-(1,3-benzothiazol-2-yl)-3-[[2-[ethyl(1-methoxypropan-2-yl)amino]-4-(1-methoxypropan-2-ylamino)-6-(3-methoxypropylamino)pyrimidin-5-yl]diazenyl]pyrazole-4-carbonitrile;1-(1,3-benzothiazol-2-yl)-3-[[4-(1-methoxypropan-2-ylamino)-2-[1-methoxypropan-2-yl(methyl)amino]-6-(3-methoxypropylamino)pyrimidin-5-yl]diazenyl]pyrazole-4-carbonitrile;3-[[2,4-bis(1-methoxypropan-2-ylamino)-6-(3-methoxypropylamino)pyrimidin-5-yl]diazenyl]-1-(3-methyl-1,2,4-thiadiazol-5-yl)pyrazole-4-carbonitrile;4-[[4-[[5-cyano-1-(2-ethylhexyl)-6-hydroxy-4-methyl-2-oxo-3-pyridinyl]diazenyl]phenyl]sulfonylamino]benzoate;4-[[4-[[5-cyano-1-(2-ethylhexyl)-6-hydroxy-4-methyl-2-oxo-3-pyridinyl]diazenyl]phenyl]sulfonyl-ethylamino]benzoic acid;3-[[5-[[4-cyano-1-(3-methyl-1,2,4-thiadiazol-5-yl)pyrazol-3-yl]diazenyl]-6-(1-methoxypropan-2-ylamino)-2-(2,4,6-trimethylanilino)pyrimidin-4-yl]amino]propanoic acid is CCCCC(CC)Cn1c(O)c(C#N)c(C)c(/N=N/c2ccc(S(=O)(=O)N(CC)c3ccc(C(=O)O)cc3)cc2)c1=O.CCCCC(CC)Cn1c(O)c(C#N)c(C)c(/N=N/c2ccc(S(=O)(=O)Nc3ccc(C(=O)[O-])cc3)cc2)c1=O.CCN(c1nc(NCCCOC)c(/N=N/c2nn(-c3nc4ccccc4s3)cc2C#N)c(NC(C)COC)n1)C(C)COC.COCC(C)Nc1nc(Nc2c(C)cc(C)cc2C)nc(NCCC(=O)O)c1/N=N/c1nn(-c2nc(C)ns2)cc1C#N.COCCCNc1nc(N(C)C(C)COC)nc(NC(C)COC)c1/N=N/c1nn(-c2nc3ccccc3s2)cc1C#N.COCCCNc1nc(NC(C)COC)nc(NC(C)COC)c1/N=N/c1nn(-c2nc(C)ns2)cc1C#N.COCCCNc1nc(NC(C)COC)nc(NC(C)COC)c1/N=N/c1nn(-c2nc3ccccc3s2)cc1C#N.Cc1ccccc1N/C(N)=[NH+]/c1ccccc1C.
What is the InChIKey of [amino-(2-methylanilino)methylidene]-(2-methylphenyl)azanium;1-(1,3-benzothiazol-2-yl)-3-[[2,4-bis(1-methoxypropan-2-ylamino)-6-(3-methoxypropylamino)pyrimidin-5-yl]diazenyl]pyrazole-4-carbonitrile;1-(1,3-benzothiazol-2-yl)-3-[[2-[ethyl(1-methoxypropan-2-yl)amino]-4-(1-methoxypropan-2-ylamino)-6-(3-methoxypropylamino)pyrimidin-5-yl]diazenyl]pyrazole-4-carbonitrile;1-(1,3-benzothiazol-2-yl)-3-[[4-(1-methoxypropan-2-ylamino)-2-[1-methoxypropan-2-yl(methyl)amino]-6-(3-methoxypropylamino)pyrimidin-5-yl]diazenyl]pyrazole-4-carbonitrile;3-[[2,4-bis(1-methoxypropan-2-ylamino)-6-(3-methoxypropylamino)pyrimidin-5-yl]diazenyl]-1-(3-methyl-1,2,4-thiadiazol-5-yl)pyrazole-4-carbonitrile;4-[[4-[[5-cyano-1-(2-ethylhexyl)-6-hydroxy-4-methyl-2-oxo-3-pyridinyl]diazenyl]phenyl]sulfonylamino]benzoate;4-[[4-[[5-cyano-1-(2-ethylhexyl)-6-hydroxy-4-methyl-2-oxo-3-pyridinyl]diazenyl]phenyl]sulfonyl-ethylamino]benzoic acid;3-[[5-[[4-cyano-1-(3-methyl-1,2,4-thiadiazol-5-yl)pyrazol-3-yl]diazenyl]-6-(1-methoxypropan-2-ylamino)-2-(2,4,6-trimethylanilino)pyrimidin-4-yl]amino]propanoic acid?
The InChIKey is ZJQODLVRCQORIQ-LKNUOHMOSA-N. The full InChI is InChI=1S/C30H35N5O6S.C29H39N11O3S.C28H37N11O3S.C28H31N5O6S.C27H32N12O3S.C27H35N11O3S.C23H34N12O3S.C15H17N3/c1-5-8-9-21(6-2)19-34-28(36)26(18-31)20(4)27(29(34)37)33-32-23-12-16-25(17-13-23)42(40,41)35(7-3)24-14-10-22(11-15-24)30(38)39;1-7-39(20(3)18-43-6)28-34-26(31-13-10-14-41-4)24(27(35-28)32-19(2)17-42-5)36-37-25-21(15-30)16-40(38-25)29-33-22-11-8-9-12-23(22)44-29;1-18(16-41-5)31-26-23(25(30-12-9-13-40-4)33-27(34-26)38(3)19(2)17-42-6)35-36-24-20(14-29)15-39(37-24)28-32-21-10-7-8-11-22(21)43-28;1-4-6-7-19(5-2)17-33-26(34)24(16-29)18(3)25(27(33)35)31-30-21-12-14-23(15-13-21)40(38,39)32-22-10-8-20(9-11-22)28(36)37;1-14-9-15(2)21(16(3)10-14)32-26-33-24(29-8-7-20(40)41)22(25(34-26)30-17(4)13-42-6)35-36-23-19(11-28)12-39(37-23)27-31-18(5)38-43-27;1-17(15-40-4)30-25-22(24(29-11-8-12-39-3)33-26(34-25)31-18(2)16-41-5)35-36-23-19(13-28)14-38(37-23)27-32-20-9-6-7-10-21(20)42-27;1-14(12-37-5)26-21-18(20(25-8-7-9-36-4)29-22(30-21)27-15(2)13-38-6)31-32-19-17(10-24)11-35(33-19)23-28-16(3)34-39-23;1-11-7-3-5-9-13(11)17-15(16)18-14-10-6-4-8-12(14)2/h10-17,21,36H,5-9,19H2,1-4H3,(H,38,39);8-9,11-12,16,19-20H,7,10,13-14,17-18H2,1-6H3,(H2,31,32,34,35);7-8,10-11,15,18-19H,9,12-13,16-17H2,1-6H3,(H2,30,31,33,34);8-15,19,32,34H,4-7,17H2,1-3H3,(H,36,37);9-10,12,17H,7-8,13H2,1-6H3,(H,40,41)(H3,29,30,32,33,34);6-7,9-10,14,17-18H,8,11-12,15-16H2,1-5H3,(H3,29,30,31,33,34);11,14-15H,7-9,12-13H2,1-6H3,(H3,25,26,27,29,30);3-10H,1-2H3,(H3,16,17,18)/b33-32+;37-36+;36-35+;31-30+;2*36-35+;32-31+;.
What are the key properties of [amino-(2-methylanilino)methylidene]-(2-methylphenyl)azanium;1-(1,3-benzothiazol-2-yl)-3-[[2,4-bis(1-methoxypropan-2-ylamino)-6-(3-methoxypropylamino)pyrimidin-5-yl]diazenyl]pyrazole-4-carbonitrile;1-(1,3-benzothiazol-2-yl)-3-[[2-[ethyl(1-methoxypropan-2-yl)amino]-4-(1-methoxypropan-2-ylamino)-6-(3-methoxypropylamino)pyrimidin-5-yl]diazenyl]pyrazole-4-carbonitrile;1-(1,3-benzothiazol-2-yl)-3-[[4-(1-methoxypropan-2-ylamino)-2-[1-methoxypropan-2-yl(methyl)amino]-6-(3-methoxypropylamino)pyrimidin-5-yl]diazenyl]pyrazole-4-carbonitrile;3-[[2,4-bis(1-methoxypropan-2-ylamino)-6-(3-methoxypropylamino)pyrimidin-5-yl]diazenyl]-1-(3-methyl-1,2,4-thiadiazol-5-yl)pyrazole-4-carbonitrile;4-[[4-[[5-cyano-1-(2-ethylhexyl)-6-hydroxy-4-methyl-2-oxo-3-pyridinyl]diazenyl]phenyl]sulfonylamino]benzoate;4-[[4-[[5-cyano-1-(2-ethylhexyl)-6-hydroxy-4-methyl-2-oxo-3-pyridinyl]diazenyl]phenyl]sulfonyl-ethylamino]benzoic acid;3-[[5-[[4-cyano-1-(3-methyl-1,2,4-thiadiazol-5-yl)pyrazol-3-yl]diazenyl]-6-(1-methoxypropan-2-ylamino)-2-(2,4,6-trimethylanilino)pyrimidin-4-yl]amino]propanoic acid?
[amino-(2-methylanilino)methylidene]-(2-methylphenyl)azanium;1-(1,3-benzothiazol-2-yl)-3-[[2,4-bis(1-methoxypropan-2-ylamino)-6-(3-methoxypropylamino)pyrimidin-5-yl]diazenyl]pyrazole-4-carbonitrile;1-(1,3-benzothiazol-2-yl)-3-[[2-[ethyl(1-methoxypropan-2-yl)amino]-4-(1-methoxypropan-2-ylamino)-6-(3-methoxypropylamino)pyrimidin-5-yl]diazenyl]pyrazole-4-carbonitrile;1-(1,3-benzothiazol-2-yl)-3-[[4-(1-methoxypropan-2-ylamino)-2-[1-methoxypropan-2-yl(methyl)amino]-6-(3-methoxypropylamino)pyrimidin-5-yl]diazenyl]pyrazole-4-carbonitrile;3-[[2,4-bis(1-methoxypropan-2-ylamino)-6-(3-methoxypropylamino)pyrimidin-5-yl]diazenyl]-1-(3-methyl-1,2,4-thiadiazol-5-yl)pyrazole-4-carbonitrile;4-[[4-[[5-cyano-1-(2-ethylhexyl)-6-hydroxy-4-methyl-2-oxo-3-pyridinyl]diazenyl]phenyl]sulfonylamino]benzoate;4-[[4-[[5-cyano-1-(2-ethylhexyl)-6-hydroxy-4-methyl-2-oxo-3-pyridinyl]diazenyl]phenyl]sulfonyl-ethylamino]benzoic acid;3-[[5-[[4-cyano-1-(3-methyl-1,2,4-thiadiazol-5-yl)pyrazol-3-yl]diazenyl]-6-(1-methoxypropan-2-ylamino)-2-(2,4,6-trimethylanilino)pyrimidin-4-yl]amino]propanoic acid has a molecular weight of 4385.29 g/mol, XLogP of 35.96, 105 rotatable bonds, 21 hydrogen bond donors, and 95 hydrogen bond acceptors.
Where does this data come from?
All data for [amino-(2-methylanilino)methylidene]-(2-methylphenyl)azanium;1-(1,3-benzothiazol-2-yl)-3-[[2,4-bis(1-methoxypropan-2-ylamino)-6-(3-methoxypropylamino)pyrimidin-5-yl]diazenyl]pyrazole-4-carbonitrile;1-(1,3-benzothiazol-2-yl)-3-[[2-[ethyl(1-methoxypropan-2-yl)amino]-4-(1-methoxypropan-2-ylamino)-6-(3-methoxypropylamino)pyrimidin-5-yl]diazenyl]pyrazole-4-carbonitrile;1-(1,3-benzothiazol-2-yl)-3-[[4-(1-methoxypropan-2-ylamino)-2-[1-methoxypropan-2-yl(methyl)amino]-6-(3-methoxypropylamino)pyrimidin-5-yl]diazenyl]pyrazole-4-carbonitrile;3-[[2,4-bis(1-methoxypropan-2-ylamino)-6-(3-methoxypropylamino)pyrimidin-5-yl]diazenyl]-1-(3-methyl-1,2,4-thiadiazol-5-yl)pyrazole-4-carbonitrile;4-[[4-[[5-cyano-1-(2-ethylhexyl)-6-hydroxy-4-methyl-2-oxo-3-pyridinyl]diazenyl]phenyl]sulfonylamino]benzoate;4-[[4-[[5-cyano-1-(2-ethylhexyl)-6-hydroxy-4-methyl-2-oxo-3-pyridinyl]diazenyl]phenyl]sulfonyl-ethylamino]benzoic acid;3-[[5-[[4-cyano-1-(3-methyl-1,2,4-thiadiazol-5-yl)pyrazol-3-yl]diazenyl]-6-(1-methoxypropan-2-ylamino)-2-(2,4,6-trimethylanilino)pyrimidin-4-yl]amino]propanoic acid is sourced from PubChem (CID 158256040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).