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;2-[3-[[4,6-bis(3-methoxypropylamino)-2-(2,4,6-trimethylanilino)pyrimidin-5-yl]diazenyl]-4-cyano-5-ethylpyrazol-1-yl]-N,N-dimethyl-1,3-benzothiazole-5-sulfonamide;bis(carbon dioxide);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

C172H223N69O23S7 — CID 159108558

About 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;2-[3-[[4,6-bis(3-methoxypropylamino)-2-(2,4,6-trimethylanilino)pyrimidin-5-yl]diazenyl]-4-cyano-5-ethylpyrazol-1-yl]-N,N-dimethyl-1,3-benzothiazole-5-sulfonamide;bis(carbon dioxide);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

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;2-[3-[[4,6-bis(3-methoxypropylamino)-2-(2,4,6-trimethylanilino)pyrimidin-5-yl]diazenyl]-4-cyano-5-ethylpyrazol-1-yl]-N,N-dimethyl-1,3-benzothiazole-5-sulfonamide;bis(carbon dioxide);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 159108558) has the molecular formula C172H223N69O23S7 and a molecular weight of 3849.60 g/mol. Its IUPAC name is 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;2-[3-[[4,6-bis(3-methoxypropylamino)-2-(2,4,6-trimethylanilino)pyrimidin-5-yl]diazenyl]-4-cyano-5-ethylpyrazol-1-yl]-N,N-dimethyl-1,3-benzothiazole-5-sulfonamide;bis(carbon dioxide);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: 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;2-[3-[[4,6-bis(3-methoxypropylamino)-2-(2,4,6-trimethylanilino)pyrimidin-5-yl]diazenyl]-4-cyano-5-ethylpyrazol-1-yl]-N,N-dimethyl-1,3-benzothiazole-5-sulfonamide;bis(carbon dioxide);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: 159108558
• Molecular Formula: C172H223N69O23S7
• Molecular Weight: 3849.60 g/mol
• Exact Mass: 3846.64
• IUPAC Name: 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;2-[3-[[4,6-bis(3-methoxypropylamino)-2-(2,4,6-trimethylanilino)pyrimidin-5-yl]diazenyl]-4-cyano-5-ethylpyrazol-1-yl]-N,N-dimethyl-1,3-benzothiazole-5-sulfonamide;bis(carbon dioxide);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
• SMILES: CCN(c1nc(NCCCOC)c(/N=N/c2nn(-c3nc4ccccc4s3)cc2C#N)c(NC(C)COC)n1)C(C)COC.CCc1c(C#N)c(/N=N/c2c(NCCCOC)nc(Nc3c(C)cc(C)cc3C)nc2NCCCOC)nn1-c1nc2cc(S(=O)(=O)N(C)C)ccc2s1.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.O=C=O.O=C=O
• InChI: InChI=1S/C36H46N12O4S2.C29H39N11O3S.C28H37N11O3S.C27H32N12O3S.C27H35N11O3S.C23H34N12O3S.2CO2/c1-9-28-26(21-37)32(46-48(28)36-40-27-20-25(12-13-29(27)53-36)54(49,50)47(5)6)45-44-31-33(38-14-10-16-51-7)42-35(43-34(31)39-15-11-17-52-8)41-30-23(3)18-22(2)19-24(30)4;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;1-14-9-15(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;2*2-1-3/h12-13,18-20H,9-11,14-17H2,1-8H3,(H3,38,39,41,42,43);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);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);;/b45-44+;37-36+;3*36-35+;32-31+
• InChIKey: KEEUKUHCGHCVTQ-WISIZLDKSA-N
• XLogP: 29.48
• TPSA: 1136.15 Ų
• H-Bond Donors: 17
• H-Bond Acceptors: 96
• Rotatable Bonds: 96
• Heavy Atoms: 271
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3849.60
LogP ≤ 5	29.48
H-Bond Donors ≤ 5	17
H-Bond Acceptors ≤ 10	96

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-[[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;2-[3-[[4,6-bis(3-methoxypropylamino)-2-(2,4,6-trimethylanilino)pyrimidin-5-yl]diazenyl]-4-cyano-5-ethylpyrazol-1-yl]-N,N-dimethyl-1,3-benzothiazole-5-sulfonamide;bis(carbon dioxide);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 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;2-[3-[[4,6-bis(3-methoxypropylamino)-2-(2,4,6-trimethylanilino)pyrimidin-5-yl]diazenyl]-4-cyano-5-ethylpyrazol-1-yl]-N,N-dimethyl-1,3-benzothiazole-5-sulfonamide;bis(carbon dioxide);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 159108558) is 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;2-[3-[[4,6-bis(3-methoxypropylamino)-2-(2,4,6-trimethylanilino)pyrimidin-5-yl]diazenyl]-4-cyano-5-ethylpyrazol-1-yl]-N,N-dimethyl-1,3-benzothiazole-5-sulfonamide;bis(carbon dioxide);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 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;2-[3-[[4,6-bis(3-methoxypropylamino)-2-(2,4,6-trimethylanilino)pyrimidin-5-yl]diazenyl]-4-cyano-5-ethylpyrazol-1-yl]-N,N-dimethyl-1,3-benzothiazole-5-sulfonamide;bis(carbon dioxide);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 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;2-[3-[[4,6-bis(3-methoxypropylamino)-2-(2,4,6-trimethylanilino)pyrimidin-5-yl]diazenyl]-4-cyano-5-ethylpyrazol-1-yl]-N,N-dimethyl-1,3-benzothiazole-5-sulfonamide;bis(carbon dioxide);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 CCN(c1nc(NCCCOC)c(/N=N/c2nn(-c3nc4ccccc4s3)cc2C#N)c(NC(C)COC)n1)C(C)COC.CCc1c(C#N)c(/N=N/c2c(NCCCOC)nc(Nc3c(C)cc(C)cc3C)nc2NCCCOC)nn1-c1nc2cc(S(=O)(=O)N(C)C)ccc2s1.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.O=C=O.O=C=O.

What is the InChIKey of 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;2-[3-[[4,6-bis(3-methoxypropylamino)-2-(2,4,6-trimethylanilino)pyrimidin-5-yl]diazenyl]-4-cyano-5-ethylpyrazol-1-yl]-N,N-dimethyl-1,3-benzothiazole-5-sulfonamide;bis(carbon dioxide);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 KEEUKUHCGHCVTQ-WISIZLDKSA-N. The full InChI is InChI=1S/C36H46N12O4S2.C29H39N11O3S.C28H37N11O3S.C27H32N12O3S.C27H35N11O3S.C23H34N12O3S.2CO2/c1-9-28-26(21-37)32(46-48(28)36-40-27-20-25(12-13-29(27)53-36)54(49,50)47(5)6)45-44-31-33(38-14-10-16-51-7)42-35(43-34(31)39-15-11-17-52-8)41-30-23(3)18-22(2)19-24(30)4;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;1-14-9-15(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;2*2-1-3/h12-13,18-20H,9-11,14-17H2,1-8H3,(H3,38,39,41,42,43);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);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);;/b45-44+;37-36+;3*36-35+;32-31+;;.

What are the key properties of 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;2-[3-[[4,6-bis(3-methoxypropylamino)-2-(2,4,6-trimethylanilino)pyrimidin-5-yl]diazenyl]-4-cyano-5-ethylpyrazol-1-yl]-N,N-dimethyl-1,3-benzothiazole-5-sulfonamide;bis(carbon dioxide);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?

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;2-[3-[[4,6-bis(3-methoxypropylamino)-2-(2,4,6-trimethylanilino)pyrimidin-5-yl]diazenyl]-4-cyano-5-ethylpyrazol-1-yl]-N,N-dimethyl-1,3-benzothiazole-5-sulfonamide;bis(carbon dioxide);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 3849.60 g/mol, XLogP of 29.48, 96 rotatable bonds, 17 hydrogen bond donors, and 96 hydrogen bond acceptors.

Where does this data come from?

All data for 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;2-[3-[[4,6-bis(3-methoxypropylamino)-2-(2,4,6-trimethylanilino)pyrimidin-5-yl]diazenyl]-4-cyano-5-ethylpyrazol-1-yl]-N,N-dimethyl-1,3-benzothiazole-5-sulfonamide;bis(carbon dioxide);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 159108558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).