1-(1,3-benzothiazol-2-yl)-3-[[4,6-bis(3-methoxypropylamino)-2-(N,2,4,6-tetramethylanilino)pyrimidin-5-yl]diazenyl]pyrazole-4-carbonitrile;1-(1,3-benzothiazol-2-yl)-3-[[4,6-bis(3-methoxypropylamino)-2-(2,4,6-trimethylanilino)pyrimidin-5-yl]diazenyl]pyrazole-4-carbonitrile;2-[[2-[3-[[4,6-bis(3-methoxypropylamino)-2-(2,4,6-trimethylanilino)pyrimidin-5-yl]diazenyl]-4-cyanopyrazol-1-yl]-1,3-benzothiazol-5-yl]sulfonyl-(carboxymethyl)amino]acetic acid;3-[[5-[(4-cyano-5-ethyl-1-pyrimidin-2-ylpyrazol-3-yl)diazenyl]-6-(1-methoxypropan-2-ylamino)-2-(N,2,4,6-tetramethylanilino)pyrimidin-4-yl]amino]propanoic acid;2-[[2-[4-cyano-3-[[4-(3-methoxypropylamino)-6-(methylamino)-2-(2,4,6-trimethylanilino)pyrimidin-5-yl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-5-yl]sulfonyl-methylamino]propanoic acid;3-[[5-[(4-cyano-1-pyrimidin-2-ylpyrazol-3-yl)diazenyl]-6-(1-methoxypropan-2-ylamino)-2-(2,4,6-trimethylanilino)pyrimidin-4-yl]amino]propanoic acid

C193H226N70O23S6 — CID 157193380

About 1-(1,3-benzothiazol-2-yl)-3-[[4,6-bis(3-methoxypropylamino)-2-(N,2,4,6-tetramethylanilino)pyrimidin-5-yl]diazenyl]pyrazole-4-carbonitrile;1-(1,3-benzothiazol-2-yl)-3-[[4,6-bis(3-methoxypropylamino)-2-(2,4,6-trimethylanilino)pyrimidin-5-yl]diazenyl]pyrazole-4-carbonitrile;2-[[2-[3-[[4,6-bis(3-methoxypropylamino)-2-(2,4,6-trimethylanilino)pyrimidin-5-yl]diazenyl]-4-cyanopyrazol-1-yl]-1,3-benzothiazol-5-yl]sulfonyl-(carboxymethyl)amino]acetic acid;3-[[5-[(4-cyano-5-ethyl-1-pyrimidin-2-ylpyrazol-3-yl)diazenyl]-6-(1-methoxypropan-2-ylamino)-2-(N,2,4,6-tetramethylanilino)pyrimidin-4-yl]amino]propanoic acid;2-[[2-[4-cyano-3-[[4-(3-methoxypropylamino)-6-(methylamino)-2-(2,4,6-trimethylanilino)pyrimidin-5-yl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-5-yl]sulfonyl-methylamino]propanoic acid;3-[[5-[(4-cyano-1-pyrimidin-2-ylpyrazol-3-yl)diazenyl]-6-(1-methoxypropan-2-ylamino)-2-(2,4,6-trimethylanilino)pyrimidin-4-yl]amino]propanoic acid

1-(1,3-benzothiazol-2-yl)-3-[[4,6-bis(3-methoxypropylamino)-2-(N,2,4,6-tetramethylanilino)pyrimidin-5-yl]diazenyl]pyrazole-4-carbonitrile;1-(1,3-benzothiazol-2-yl)-3-[[4,6-bis(3-methoxypropylamino)-2-(2,4,6-trimethylanilino)pyrimidin-5-yl]diazenyl]pyrazole-4-carbonitrile;2-[[2-[3-[[4,6-bis(3-methoxypropylamino)-2-(2,4,6-trimethylanilino)pyrimidin-5-yl]diazenyl]-4-cyanopyrazol-1-yl]-1,3-benzothiazol-5-yl]sulfonyl-(carboxymethyl)amino]acetic acid;3-[[5-[(4-cyano-5-ethyl-1-pyrimidin-2-ylpyrazol-3-yl)diazenyl]-6-(1-methoxypropan-2-ylamino)-2-(N,2,4,6-tetramethylanilino)pyrimidin-4-yl]amino]propanoic acid;2-[[2-[4-cyano-3-[[4-(3-methoxypropylamino)-6-(methylamino)-2-(2,4,6-trimethylanilino)pyrimidin-5-yl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-5-yl]sulfonyl-methylamino]propanoic acid;3-[[5-[(4-cyano-1-pyrimidin-2-ylpyrazol-3-yl)diazenyl]-6-(1-methoxypropan-2-ylamino)-2-(2,4,6-trimethylanilino)pyrimidin-4-yl]amino]propanoic acid (PubChem CID 157193380) has the molecular formula C193H226N70O23S6 and a molecular weight of 4086.80 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-yl)-3-[[4,6-bis(3-methoxypropylamino)-2-(N,2,4,6-tetramethylanilino)pyrimidin-5-yl]diazenyl]pyrazole-4-carbonitrile;1-(1,3-benzothiazol-2-yl)-3-[[4,6-bis(3-methoxypropylamino)-2-(2,4,6-trimethylanilino)pyrimidin-5-yl]diazenyl]pyrazole-4-carbonitrile;2-[[2-[3-[[4,6-bis(3-methoxypropylamino)-2-(2,4,6-trimethylanilino)pyrimidin-5-yl]diazenyl]-4-cyanopyrazol-1-yl]-1,3-benzothiazol-5-yl]sulfonyl-(carboxymethyl)amino]acetic acid;3-[[5-[(4-cyano-5-ethyl-1-pyrimidin-2-ylpyrazol-3-yl)diazenyl]-6-(1-methoxypropan-2-ylamino)-2-(N,2,4,6-tetramethylanilino)pyrimidin-4-yl]amino]propanoic acid;2-[[2-[4-cyano-3-[[4-(3-methoxypropylamino)-6-(methylamino)-2-(2,4,6-trimethylanilino)pyrimidin-5-yl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-5-yl]sulfonyl-methylamino]propanoic acid;3-[[5-[(4-cyano-1-pyrimidin-2-ylpyrazol-3-yl)diazenyl]-6-(1-methoxypropan-2-ylamino)-2-(2,4,6-trimethylanilino)pyrimidin-4-yl]amino]propanoic acid.

Molecular Properties

• Compound Name: 1-(1,3-benzothiazol-2-yl)-3-[[4,6-bis(3-methoxypropylamino)-2-(N,2,4,6-tetramethylanilino)pyrimidin-5-yl]diazenyl]pyrazole-4-carbonitrile;1-(1,3-benzothiazol-2-yl)-3-[[4,6-bis(3-methoxypropylamino)-2-(2,4,6-trimethylanilino)pyrimidin-5-yl]diazenyl]pyrazole-4-carbonitrile;2-[[2-[3-[[4,6-bis(3-methoxypropylamino)-2-(2,4,6-trimethylanilino)pyrimidin-5-yl]diazenyl]-4-cyanopyrazol-1-yl]-1,3-benzothiazol-5-yl]sulfonyl-(carboxymethyl)amino]acetic acid;3-[[5-[(4-cyano-5-ethyl-1-pyrimidin-2-ylpyrazol-3-yl)diazenyl]-6-(1-methoxypropan-2-ylamino)-2-(N,2,4,6-tetramethylanilino)pyrimidin-4-yl]amino]propanoic acid;2-[[2-[4-cyano-3-[[4-(3-methoxypropylamino)-6-(methylamino)-2-(2,4,6-trimethylanilino)pyrimidin-5-yl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-5-yl]sulfonyl-methylamino]propanoic acid;3-[[5-[(4-cyano-1-pyrimidin-2-ylpyrazol-3-yl)diazenyl]-6-(1-methoxypropan-2-ylamino)-2-(2,4,6-trimethylanilino)pyrimidin-4-yl]amino]propanoic acid
• PubChem CID: 157193380
• Molecular Formula: C193H226N70O23S6
• Molecular Weight: 4086.80 g/mol
• Exact Mass: 4083.70
• IUPAC Name: 1-(1,3-benzothiazol-2-yl)-3-[[4,6-bis(3-methoxypropylamino)-2-(N,2,4,6-tetramethylanilino)pyrimidin-5-yl]diazenyl]pyrazole-4-carbonitrile;1-(1,3-benzothiazol-2-yl)-3-[[4,6-bis(3-methoxypropylamino)-2-(2,4,6-trimethylanilino)pyrimidin-5-yl]diazenyl]pyrazole-4-carbonitrile;2-[[2-[3-[[4,6-bis(3-methoxypropylamino)-2-(2,4,6-trimethylanilino)pyrimidin-5-yl]diazenyl]-4-cyanopyrazol-1-yl]-1,3-benzothiazol-5-yl]sulfonyl-(carboxymethyl)amino]acetic acid;3-[[5-[(4-cyano-5-ethyl-1-pyrimidin-2-ylpyrazol-3-yl)diazenyl]-6-(1-methoxypropan-2-ylamino)-2-(N,2,4,6-tetramethylanilino)pyrimidin-4-yl]amino]propanoic acid;2-[[2-[4-cyano-3-[[4-(3-methoxypropylamino)-6-(methylamino)-2-(2,4,6-trimethylanilino)pyrimidin-5-yl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-5-yl]sulfonyl-methylamino]propanoic acid;3-[[5-[(4-cyano-1-pyrimidin-2-ylpyrazol-3-yl)diazenyl]-6-(1-methoxypropan-2-ylamino)-2-(2,4,6-trimethylanilino)pyrimidin-4-yl]amino]propanoic acid
• SMILES: CCc1c(C#N)c(/N=N/c2c(NCCC(=O)O)nc(N(C)c3c(C)cc(C)cc3C)nc2NC(C)COC)nn1-c1ncccn1.CNc1nc(Nc2c(C)cc(C)cc2C)nc(NCCCOC)c1/N=N/c1nn(-c2nc3cc(S(=O)(=O)N(C)C(C)C(=O)O)ccc3s2)cc1C#N.COCC(C)Nc1nc(Nc2c(C)cc(C)cc2C)nc(NCCC(=O)O)c1/N=N/c1nn(-c2ncccn2)cc1C#N.COCCCNc1nc(N(C)c2c(C)cc(C)cc2C)nc(NCCCOC)c1/N=N/c1nn(-c2nc3ccccc3s2)cc1C#N.COCCCNc1nc(Nc2c(C)cc(C)cc2C)nc(NCCCOC)c1/N=N/c1nn(-c2nc3cc(S(=O)(=O)N(CC(=O)O)CC(=O)O)ccc3s2)cc1C#N.COCCCNc1nc(Nc2c(C)cc(C)cc2C)nc(NCCCOC)c1/N=N/c1nn(-c2nc3ccccc3s2)cc1C#N
• InChI: InChI=1S/C36H42N12O8S2.C33H38N12O5S2.C33H39N11O2S.C32H37N11O2S.C31H38N12O3.C28H32N12O3/c1-21-14-22(2)30(23(3)15-21)41-35-42-33(38-10-6-12-55-4)31(34(43-35)39-11-7-13-56-5)44-45-32-24(17-37)18-48(46-32)36-40-26-16-25(8-9-27(26)57-36)58(53,54)47(19-28(49)50)20-29(51)52;1-18-13-19(2)26(20(3)14-18)38-32-39-29(35-5)27(30(40-32)36-11-8-12-50-7)41-42-28-22(16-34)17-45(43-28)33-37-24-15-23(9-10-25(24)51-33)52(48,49)44(6)21(4)31(46)47;1-21-17-22(2)28(23(3)18-21)43(4)32-38-30(35-13-9-15-45-5)27(31(39-32)36-14-10-16-46-6)40-41-29-24(19-34)20-44(42-29)33-37-25-11-7-8-12-26(25)47-33;1-20-16-21(2)26(22(3)17-20)37-31-38-29(34-12-8-14-44-4)27(30(39-31)35-13-9-15-45-5)40-41-28-23(18-33)19-43(42-28)32-36-24-10-6-7-11-25(24)46-32;1-8-23-22(16-32)27(41-43(23)30-34-11-9-12-35-30)40-39-25-28(33-13-10-24(44)45)37-31(38-29(25)36-21(5)17-46-7)42(6)26-19(3)14-18(2)15-20(26)4;1-16-11-17(2)22(18(3)12-16)34-27-35-25(30-10-7-21(41)42)23(26(36-27)33-19(4)15-43-5)37-38-24-20(13-29)14-40(39-24)28-31-8-6-9-32-28/h8-9,14-16,18H,6-7,10-13,19-20H2,1-5H3,(H,49,50)(H,51,52)(H3,38,39,41,42,43);9-10,13-15,17,21H,8,11-12H2,1-7H3,(H,46,47)(H3,35,36,38,39,40);7-8,11-12,17-18,20H,9-10,13-16H2,1-6H3,(H2,35,36,38,39);6-7,10-11,16-17,19H,8-9,12-15H2,1-5H3,(H3,34,35,37,38,39);9,11-12,14-15,21H,8,10,13,17H2,1-7H3,(H,44,45)(H2,33,36,37,38);6,8-9,11-12,14,19H,7,10,15H2,1-5H3,(H,41,42)(H3,30,33,34,35,36)/b45-44+;42-41+;2*41-40+;40-39+;38-37+
• InChIKey: APYOPDGBSZLXIA-FRIZUOHASA-N
• XLogP: 35.44
• TPSA: 1199.07 Ų
• H-Bond Donors: 21
• H-Bond Acceptors: 90
• Rotatable Bonds: 93
• Heavy Atoms: 292
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	4086.80
LogP ≤ 5	35.44
H-Bond Donors ≤ 5	21
H-Bond Acceptors ≤ 10	90

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-yl)-3-[[4,6-bis(3-methoxypropylamino)-2-(N,2,4,6-tetramethylanilino)pyrimidin-5-yl]diazenyl]pyrazole-4-carbonitrile;1-(1,3-benzothiazol-2-yl)-3-[[4,6-bis(3-methoxypropylamino)-2-(2,4,6-trimethylanilino)pyrimidin-5-yl]diazenyl]pyrazole-4-carbonitrile;2-[[2-[3-[[4,6-bis(3-methoxypropylamino)-2-(2,4,6-trimethylanilino)pyrimidin-5-yl]diazenyl]-4-cyanopyrazol-1-yl]-1,3-benzothiazol-5-yl]sulfonyl-(carboxymethyl)amino]acetic acid;3-[[5-[(4-cyano-5-ethyl-1-pyrimidin-2-ylpyrazol-3-yl)diazenyl]-6-(1-methoxypropan-2-ylamino)-2-(N,2,4,6-tetramethylanilino)pyrimidin-4-yl]amino]propanoic acid;2-[[2-[4-cyano-3-[[4-(3-methoxypropylamino)-6-(methylamino)-2-(2,4,6-trimethylanilino)pyrimidin-5-yl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-5-yl]sulfonyl-methylamino]propanoic acid;3-[[5-[(4-cyano-1-pyrimidin-2-ylpyrazol-3-yl)diazenyl]-6-(1-methoxypropan-2-ylamino)-2-(2,4,6-trimethylanilino)pyrimidin-4-yl]amino]propanoic acid?

The IUPAC name of 1-(1,3-benzothiazol-2-yl)-3-[[4,6-bis(3-methoxypropylamino)-2-(N,2,4,6-tetramethylanilino)pyrimidin-5-yl]diazenyl]pyrazole-4-carbonitrile;1-(1,3-benzothiazol-2-yl)-3-[[4,6-bis(3-methoxypropylamino)-2-(2,4,6-trimethylanilino)pyrimidin-5-yl]diazenyl]pyrazole-4-carbonitrile;2-[[2-[3-[[4,6-bis(3-methoxypropylamino)-2-(2,4,6-trimethylanilino)pyrimidin-5-yl]diazenyl]-4-cyanopyrazol-1-yl]-1,3-benzothiazol-5-yl]sulfonyl-(carboxymethyl)amino]acetic acid;3-[[5-[(4-cyano-5-ethyl-1-pyrimidin-2-ylpyrazol-3-yl)diazenyl]-6-(1-methoxypropan-2-ylamino)-2-(N,2,4,6-tetramethylanilino)pyrimidin-4-yl]amino]propanoic acid;2-[[2-[4-cyano-3-[[4-(3-methoxypropylamino)-6-(methylamino)-2-(2,4,6-trimethylanilino)pyrimidin-5-yl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-5-yl]sulfonyl-methylamino]propanoic acid;3-[[5-[(4-cyano-1-pyrimidin-2-ylpyrazol-3-yl)diazenyl]-6-(1-methoxypropan-2-ylamino)-2-(2,4,6-trimethylanilino)pyrimidin-4-yl]amino]propanoic acid (CID 157193380) is 1-(1,3-benzothiazol-2-yl)-3-[[4,6-bis(3-methoxypropylamino)-2-(N,2,4,6-tetramethylanilino)pyrimidin-5-yl]diazenyl]pyrazole-4-carbonitrile;1-(1,3-benzothiazol-2-yl)-3-[[4,6-bis(3-methoxypropylamino)-2-(2,4,6-trimethylanilino)pyrimidin-5-yl]diazenyl]pyrazole-4-carbonitrile;2-[[2-[3-[[4,6-bis(3-methoxypropylamino)-2-(2,4,6-trimethylanilino)pyrimidin-5-yl]diazenyl]-4-cyanopyrazol-1-yl]-1,3-benzothiazol-5-yl]sulfonyl-(carboxymethyl)amino]acetic acid;3-[[5-[(4-cyano-5-ethyl-1-pyrimidin-2-ylpyrazol-3-yl)diazenyl]-6-(1-methoxypropan-2-ylamino)-2-(N,2,4,6-tetramethylanilino)pyrimidin-4-yl]amino]propanoic acid;2-[[2-[4-cyano-3-[[4-(3-methoxypropylamino)-6-(methylamino)-2-(2,4,6-trimethylanilino)pyrimidin-5-yl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-5-yl]sulfonyl-methylamino]propanoic acid;3-[[5-[(4-cyano-1-pyrimidin-2-ylpyrazol-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 1-(1,3-benzothiazol-2-yl)-3-[[4,6-bis(3-methoxypropylamino)-2-(N,2,4,6-tetramethylanilino)pyrimidin-5-yl]diazenyl]pyrazole-4-carbonitrile;1-(1,3-benzothiazol-2-yl)-3-[[4,6-bis(3-methoxypropylamino)-2-(2,4,6-trimethylanilino)pyrimidin-5-yl]diazenyl]pyrazole-4-carbonitrile;2-[[2-[3-[[4,6-bis(3-methoxypropylamino)-2-(2,4,6-trimethylanilino)pyrimidin-5-yl]diazenyl]-4-cyanopyrazol-1-yl]-1,3-benzothiazol-5-yl]sulfonyl-(carboxymethyl)amino]acetic acid;3-[[5-[(4-cyano-5-ethyl-1-pyrimidin-2-ylpyrazol-3-yl)diazenyl]-6-(1-methoxypropan-2-ylamino)-2-(N,2,4,6-tetramethylanilino)pyrimidin-4-yl]amino]propanoic acid;2-[[2-[4-cyano-3-[[4-(3-methoxypropylamino)-6-(methylamino)-2-(2,4,6-trimethylanilino)pyrimidin-5-yl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-5-yl]sulfonyl-methylamino]propanoic acid;3-[[5-[(4-cyano-1-pyrimidin-2-ylpyrazol-3-yl)diazenyl]-6-(1-methoxypropan-2-ylamino)-2-(2,4,6-trimethylanilino)pyrimidin-4-yl]amino]propanoic acid?

The canonical SMILES for 1-(1,3-benzothiazol-2-yl)-3-[[4,6-bis(3-methoxypropylamino)-2-(N,2,4,6-tetramethylanilino)pyrimidin-5-yl]diazenyl]pyrazole-4-carbonitrile;1-(1,3-benzothiazol-2-yl)-3-[[4,6-bis(3-methoxypropylamino)-2-(2,4,6-trimethylanilino)pyrimidin-5-yl]diazenyl]pyrazole-4-carbonitrile;2-[[2-[3-[[4,6-bis(3-methoxypropylamino)-2-(2,4,6-trimethylanilino)pyrimidin-5-yl]diazenyl]-4-cyanopyrazol-1-yl]-1,3-benzothiazol-5-yl]sulfonyl-(carboxymethyl)amino]acetic acid;3-[[5-[(4-cyano-5-ethyl-1-pyrimidin-2-ylpyrazol-3-yl)diazenyl]-6-(1-methoxypropan-2-ylamino)-2-(N,2,4,6-tetramethylanilino)pyrimidin-4-yl]amino]propanoic acid;2-[[2-[4-cyano-3-[[4-(3-methoxypropylamino)-6-(methylamino)-2-(2,4,6-trimethylanilino)pyrimidin-5-yl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-5-yl]sulfonyl-methylamino]propanoic acid;3-[[5-[(4-cyano-1-pyrimidin-2-ylpyrazol-3-yl)diazenyl]-6-(1-methoxypropan-2-ylamino)-2-(2,4,6-trimethylanilino)pyrimidin-4-yl]amino]propanoic acid is CCc1c(C#N)c(/N=N/c2c(NCCC(=O)O)nc(N(C)c3c(C)cc(C)cc3C)nc2NC(C)COC)nn1-c1ncccn1.CNc1nc(Nc2c(C)cc(C)cc2C)nc(NCCCOC)c1/N=N/c1nn(-c2nc3cc(S(=O)(=O)N(C)C(C)C(=O)O)ccc3s2)cc1C#N.COCC(C)Nc1nc(Nc2c(C)cc(C)cc2C)nc(NCCC(=O)O)c1/N=N/c1nn(-c2ncccn2)cc1C#N.COCCCNc1nc(N(C)c2c(C)cc(C)cc2C)nc(NCCCOC)c1/N=N/c1nn(-c2nc3ccccc3s2)cc1C#N.COCCCNc1nc(Nc2c(C)cc(C)cc2C)nc(NCCCOC)c1/N=N/c1nn(-c2nc3cc(S(=O)(=O)N(CC(=O)O)CC(=O)O)ccc3s2)cc1C#N.COCCCNc1nc(Nc2c(C)cc(C)cc2C)nc(NCCCOC)c1/N=N/c1nn(-c2nc3ccccc3s2)cc1C#N.

What is the InChIKey of 1-(1,3-benzothiazol-2-yl)-3-[[4,6-bis(3-methoxypropylamino)-2-(N,2,4,6-tetramethylanilino)pyrimidin-5-yl]diazenyl]pyrazole-4-carbonitrile;1-(1,3-benzothiazol-2-yl)-3-[[4,6-bis(3-methoxypropylamino)-2-(2,4,6-trimethylanilino)pyrimidin-5-yl]diazenyl]pyrazole-4-carbonitrile;2-[[2-[3-[[4,6-bis(3-methoxypropylamino)-2-(2,4,6-trimethylanilino)pyrimidin-5-yl]diazenyl]-4-cyanopyrazol-1-yl]-1,3-benzothiazol-5-yl]sulfonyl-(carboxymethyl)amino]acetic acid;3-[[5-[(4-cyano-5-ethyl-1-pyrimidin-2-ylpyrazol-3-yl)diazenyl]-6-(1-methoxypropan-2-ylamino)-2-(N,2,4,6-tetramethylanilino)pyrimidin-4-yl]amino]propanoic acid;2-[[2-[4-cyano-3-[[4-(3-methoxypropylamino)-6-(methylamino)-2-(2,4,6-trimethylanilino)pyrimidin-5-yl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-5-yl]sulfonyl-methylamino]propanoic acid;3-[[5-[(4-cyano-1-pyrimidin-2-ylpyrazol-3-yl)diazenyl]-6-(1-methoxypropan-2-ylamino)-2-(2,4,6-trimethylanilino)pyrimidin-4-yl]amino]propanoic acid?

The InChIKey is APYOPDGBSZLXIA-FRIZUOHASA-N. The full InChI is InChI=1S/C36H42N12O8S2.C33H38N12O5S2.C33H39N11O2S.C32H37N11O2S.C31H38N12O3.C28H32N12O3/c1-21-14-22(2)30(23(3)15-21)41-35-42-33(38-10-6-12-55-4)31(34(43-35)39-11-7-13-56-5)44-45-32-24(17-37)18-48(46-32)36-40-26-16-25(8-9-27(26)57-36)58(53,54)47(19-28(49)50)20-29(51)52;1-18-13-19(2)26(20(3)14-18)38-32-39-29(35-5)27(30(40-32)36-11-8-12-50-7)41-42-28-22(16-34)17-45(43-28)33-37-24-15-23(9-10-25(24)51-33)52(48,49)44(6)21(4)31(46)47;1-21-17-22(2)28(23(3)18-21)43(4)32-38-30(35-13-9-15-45-5)27(31(39-32)36-14-10-16-46-6)40-41-29-24(19-34)20-44(42-29)33-37-25-11-7-8-12-26(25)47-33;1-20-16-21(2)26(22(3)17-20)37-31-38-29(34-12-8-14-44-4)27(30(39-31)35-13-9-15-45-5)40-41-28-23(18-33)19-43(42-28)32-36-24-10-6-7-11-25(24)46-32;1-8-23-22(16-32)27(41-43(23)30-34-11-9-12-35-30)40-39-25-28(33-13-10-24(44)45)37-31(38-29(25)36-21(5)17-46-7)42(6)26-19(3)14-18(2)15-20(26)4;1-16-11-17(2)22(18(3)12-16)34-27-35-25(30-10-7-21(41)42)23(26(36-27)33-19(4)15-43-5)37-38-24-20(13-29)14-40(39-24)28-31-8-6-9-32-28/h8-9,14-16,18H,6-7,10-13,19-20H2,1-5H3,(H,49,50)(H,51,52)(H3,38,39,41,42,43);9-10,13-15,17,21H,8,11-12H2,1-7H3,(H,46,47)(H3,35,36,38,39,40);7-8,11-12,17-18,20H,9-10,13-16H2,1-6H3,(H2,35,36,38,39);6-7,10-11,16-17,19H,8-9,12-15H2,1-5H3,(H3,34,35,37,38,39);9,11-12,14-15,21H,8,10,13,17H2,1-7H3,(H,44,45)(H2,33,36,37,38);6,8-9,11-12,14,19H,7,10,15H2,1-5H3,(H,41,42)(H3,30,33,34,35,36)/b45-44+;42-41+;2*41-40+;40-39+;38-37+.

What are the key properties of 1-(1,3-benzothiazol-2-yl)-3-[[4,6-bis(3-methoxypropylamino)-2-(N,2,4,6-tetramethylanilino)pyrimidin-5-yl]diazenyl]pyrazole-4-carbonitrile;1-(1,3-benzothiazol-2-yl)-3-[[4,6-bis(3-methoxypropylamino)-2-(2,4,6-trimethylanilino)pyrimidin-5-yl]diazenyl]pyrazole-4-carbonitrile;2-[[2-[3-[[4,6-bis(3-methoxypropylamino)-2-(2,4,6-trimethylanilino)pyrimidin-5-yl]diazenyl]-4-cyanopyrazol-1-yl]-1,3-benzothiazol-5-yl]sulfonyl-(carboxymethyl)amino]acetic acid;3-[[5-[(4-cyano-5-ethyl-1-pyrimidin-2-ylpyrazol-3-yl)diazenyl]-6-(1-methoxypropan-2-ylamino)-2-(N,2,4,6-tetramethylanilino)pyrimidin-4-yl]amino]propanoic acid;2-[[2-[4-cyano-3-[[4-(3-methoxypropylamino)-6-(methylamino)-2-(2,4,6-trimethylanilino)pyrimidin-5-yl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-5-yl]sulfonyl-methylamino]propanoic acid;3-[[5-[(4-cyano-1-pyrimidin-2-ylpyrazol-3-yl)diazenyl]-6-(1-methoxypropan-2-ylamino)-2-(2,4,6-trimethylanilino)pyrimidin-4-yl]amino]propanoic acid?

1-(1,3-benzothiazol-2-yl)-3-[[4,6-bis(3-methoxypropylamino)-2-(N,2,4,6-tetramethylanilino)pyrimidin-5-yl]diazenyl]pyrazole-4-carbonitrile;1-(1,3-benzothiazol-2-yl)-3-[[4,6-bis(3-methoxypropylamino)-2-(2,4,6-trimethylanilino)pyrimidin-5-yl]diazenyl]pyrazole-4-carbonitrile;2-[[2-[3-[[4,6-bis(3-methoxypropylamino)-2-(2,4,6-trimethylanilino)pyrimidin-5-yl]diazenyl]-4-cyanopyrazol-1-yl]-1,3-benzothiazol-5-yl]sulfonyl-(carboxymethyl)amino]acetic acid;3-[[5-[(4-cyano-5-ethyl-1-pyrimidin-2-ylpyrazol-3-yl)diazenyl]-6-(1-methoxypropan-2-ylamino)-2-(N,2,4,6-tetramethylanilino)pyrimidin-4-yl]amino]propanoic acid;2-[[2-[4-cyano-3-[[4-(3-methoxypropylamino)-6-(methylamino)-2-(2,4,6-trimethylanilino)pyrimidin-5-yl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-5-yl]sulfonyl-methylamino]propanoic acid;3-[[5-[(4-cyano-1-pyrimidin-2-ylpyrazol-3-yl)diazenyl]-6-(1-methoxypropan-2-ylamino)-2-(2,4,6-trimethylanilino)pyrimidin-4-yl]amino]propanoic acid has a molecular weight of 4086.80 g/mol, XLogP of 35.44, 93 rotatable bonds, 21 hydrogen bond donors, and 90 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(1,3-benzothiazol-2-yl)-3-[[4,6-bis(3-methoxypropylamino)-2-(N,2,4,6-tetramethylanilino)pyrimidin-5-yl]diazenyl]pyrazole-4-carbonitrile;1-(1,3-benzothiazol-2-yl)-3-[[4,6-bis(3-methoxypropylamino)-2-(2,4,6-trimethylanilino)pyrimidin-5-yl]diazenyl]pyrazole-4-carbonitrile;2-[[2-[3-[[4,6-bis(3-methoxypropylamino)-2-(2,4,6-trimethylanilino)pyrimidin-5-yl]diazenyl]-4-cyanopyrazol-1-yl]-1,3-benzothiazol-5-yl]sulfonyl-(carboxymethyl)amino]acetic acid;3-[[5-[(4-cyano-5-ethyl-1-pyrimidin-2-ylpyrazol-3-yl)diazenyl]-6-(1-methoxypropan-2-ylamino)-2-(N,2,4,6-tetramethylanilino)pyrimidin-4-yl]amino]propanoic acid;2-[[2-[4-cyano-3-[[4-(3-methoxypropylamino)-6-(methylamino)-2-(2,4,6-trimethylanilino)pyrimidin-5-yl]diazenyl]pyrazol-1-yl]-1,3-benzothiazol-5-yl]sulfonyl-methylamino]propanoic acid;3-[[5-[(4-cyano-1-pyrimidin-2-ylpyrazol-3-yl)diazenyl]-6-(1-methoxypropan-2-ylamino)-2-(2,4,6-trimethylanilino)pyrimidin-4-yl]amino]propanoic acid is sourced from PubChem (CID 157193380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).