calcium;1-(1H-benzimidazol-2-yl)-3-[[4-ethylsulfanyl-6-(3-methoxypropylamino)-2-(pyridin-3-ylamino)pyrimidin-5-yl]diazenyl]-5-isocyanopyrazole-4-carbonitrile;N-[2-[N-(1,3-benzothiazol-2-yl)-2,4-dimethylanilino]-5-[[4-cyano-5-methyl-1-(1,3-thiazol-2-yl)pyrazol-3-yl]diazenyl]-6-(methanesulfonamido)pyrimidin-4-yl]prop-2-enamide;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-methylamino]acetate;3-[[4-(butan-2-ylamino)-6-(methoxymethyl)-2-(pyrazin-2-ylamino)pyrimidin-5-yl]diazenyl]-1-(1H-imidazol-2-yl)pyrazole-4-carbonitrile;5-ethoxy-1-(1H-imidazol-5-yl)-3-[[4-(1-methoxypropan-2-ylamino)-6-(methylamino)-2-(2,4,6-trimethylanilino)pyrimidin-5-yl]diazenyl]pyrazole-4-carbonitrile;5-ethyl-3-[[4-ethylsulfanyl-2-(1-methoxypropan-2-ylamino)-6-(1H-pyrazol-5-ylamino)pyrimidin-5-yl]diazenyl]-1-(1H-pyrazol-4-yl)pyrazole-4-carbonitrile;3-[[4-methoxy-2-[1-methoxypropan-2-yl(methyl)amino]-6-[3-methoxypropyl(methyl)amino]pyrimidin-5-yl]diazenyl]-1-(1H-pyrazol-5-yl)pyrazole-4-carbonitrile

C185H207CaN86O17S7+ — CID 159996118

IUPACcalcium;1-(1H-benzimidazol-2-yl)-3-[[4-ethylsulfanyl-6-(3-methoxypropylamino)-2-(pyridin-3-ylamino)pyrimidin-5-yl]diazenyl]-5-isocyanopyrazole-4-carbonitrile;N-[2-[N-(1,3-benzothiazol-2-yl)-2,4-dimethylanilino]-5-[[4-cyano-5-methyl-1-(1,3-thiazol-2-yl)pyrazol-3-yl]diazenyl]-6-(methanesulfonamido)pyrimidin-4-yl]prop-2-enamide;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-methylamino]acetate;3-[[4-(butan-2-ylamino)-6-(methoxymethyl)-2-(pyrazin-2-ylamino)pyrimidin-5-yl]diazenyl]-1-(1H-imidazol-2-yl)pyrazole-4-carbonitrile;5-ethoxy-1-(1H-imidazol-5-yl)-3-[[4-(1-methoxypropan-2-ylamino)-6-(methylamino)-2-(2,4,6-trimethylanilino)pyrimidin-5-yl]diazenyl]pyrazole-4-carbonitrile;5-ethyl-3-[[4-ethylsulfanyl-2-(1-methoxypropan-2-ylamino)-6-(1H-pyrazol-5-ylamino)pyrimidin-5-yl]diazenyl]-1-(1H-pyrazol-4-yl)pyrazole-4-carbonitrile;3-[[4-methoxy-2-[1-methoxypropan-2-yl(methyl)amino]-6-[3-methoxypropyl(methyl)amino]pyrimidin-5-yl]diazenyl]-1-(1H-pyrazol-5-yl)pyrazole-4-carbonitrile
SMILESC=CC(=O)Nc1nc(N(c2nc3ccccc3s2)c2ccc(C)cc2C)nc(NS(C)(=O)=O)c1/N=N/c1nn(-c2nccs2)c(C)c1C#N.CCC(C)Nc1nc(Nc2cnccn2)nc(COC)c1/N=N/c1nn(-c2ncc[nH]2)cc1C#N.CCOc1c(C#N)c(/N=N/c2c(NC)nc(Nc3c(C)cc(C)cc3C)nc2NC(C)COC)nn1-c1cnc[nH]1.CCSc1nc(NC(C)COC)nc(Nc2ccn[nH]2)c1/N=N/c1nn(-c2cn[nH]c2)c(CC)c1C#N.COCCCN(C)c1nc(N(C)C(C)COC)nc(OC)c1/N=N/c1nn(-c2ccn[nH]2)cc1C#N.COCCCNc1nc(Nc2c(C)cc(C)cc2C)nc(NCCCOC)c1/N=N/c1nn(-c2nc3cc(S(=O)(=O)N(C)CC(=O)[O-])ccc3s2)cc1C#N.[C-]#[N+]c1c(C#N)c(/N=N/c2c(NCCCOC)nc(Nc3cccnc3)nc2SCC)nn1-c1nc2ccccc2[nH]1.[Ca+2]
InChIInChI=1S/C35H42N12O6S2.C31H26N12O3S3.C27H25N13OS.C27H34N12O2.C22H27N13OS.C22H31N11O3.C21H23N13O.Ca/c1-21-15-22(2)29(23(3)16-21)40-34-41-32(37-11-7-13-52-5)30(33(42-34)38-12-8-14-53-6)43-44-31-24(18-36)19-47(45-31)35-39-26-17-25(9-10-27(26)54-35)55(50,51)46(4)20-28(48)49;1-6-24(44)35-27-25(38-39-26-20(16-32)19(4)43(40-26)30-33-13-14-47-30)28(41-49(5,45)46)37-29(36-27)42(22-12-11-17(2)15-18(22)3)31-34-21-9-7-8-10-23(21)48-31;1-4-42-25-21(23(31-13-8-14-41-3)35-26(36-25)32-17-9-7-12-30-16-17)37-38-22-18(15-28)24(29-2)40(39-22)27-33-19-10-5-6-11-20(19)34-27;1-8-41-26-19(11-28)23(38-39(26)20-12-30-14-31-20)37-36-22-24(29-6)34-27(35-25(22)32-18(5)13-40-7)33-21-16(3)9-15(2)10-17(21)4;1-5-16-15(9-23)19(34-35(16)14-10-25-26-11-14)33-32-18-20(28-17-7-8-24-31-17)29-22(27-13(3)12-36-4)30-21(18)37-6-2;1-15(14-35-5)32(3)22-25-20(31(2)10-7-11-34-4)18(21(26-22)36-6)28-29-19-16(12-23)13-33(30-19)17-8-9-24-27-17;1-4-13(2)27-19-17(15(12-35-3)28-20(30-19)29-16-10-23-5-6-24-16)31-32-18-14(9-22)11-34(33-18)21-25-7-8-26-21;/h9-10,15-17,19H,7-8,11-14,20H2,1-6H3,(H,48,49)(H3,37,38,40,41,42);6-15H,1H2,2-5H3,(H2,35,36,37,41,44);5-7,9-12,16H,4,8,13-14H2,1,3H3,(H,33,34)(H2,31,32,35,36);9-10,12,14,18H,8,13H2,1-7H3,(H,30,31)(H3,29,32,33,34,35);7-8,10-11,13H,5-6,12H2,1-4H3,(H,25,26)(H3,24,27,28,29,30,31);8-9,13,15H,7,10-11,14H2,1-6H3,(H,24,27);5-8,10-11,13H,4,12H2,1-3H3,(H,25,26)(H2,24,27,28,29,30);/q;;;;;;;+2/p-1/b44-43+;39-38+;38-37+;37-36+;33-32+;29-28+;32-31+;
InChIKeyNMNZKKIWXPVCLU-MSCAJKGASA-M
MW4171.82 g/mol
LogP32.77
Rot. Bonds88

About calcium;1-(1H-benzimidazol-2-yl)-3-[[4-ethylsulfanyl-6-(3-methoxypropylamino)-2-(pyridin-3-ylamino)pyrimidin-5-yl]diazenyl]-5-isocyanopyrazole-4-carbonitrile;N-[2-[N-(1,3-benzothiazol-2-yl)-2,4-dimethylanilino]-5-[[4-cyano-5-methyl-1-(1,3-thiazol-2-yl)pyrazol-3-yl]diazenyl]-6-(methanesulfonamido)pyrimidin-4-yl]prop-2-enamide;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-methylamino]acetate;3-[[4-(butan-2-ylamino)-6-(methoxymethyl)-2-(pyrazin-2-ylamino)pyrimidin-5-yl]diazenyl]-1-(1H-imidazol-2-yl)pyrazole-4-carbonitrile;5-ethoxy-1-(1H-imidazol-5-yl)-3-[[4-(1-methoxypropan-2-ylamino)-6-(methylamino)-2-(2,4,6-trimethylanilino)pyrimidin-5-yl]diazenyl]pyrazole-4-carbonitrile;5-ethyl-3-[[4-ethylsulfanyl-2-(1-methoxypropan-2-ylamino)-6-(1H-pyrazol-5-ylamino)pyrimidin-5-yl]diazenyl]-1-(1H-pyrazol-4-yl)pyrazole-4-carbonitrile;3-[[4-methoxy-2-[1-methoxypropan-2-yl(methyl)amino]-6-[3-methoxypropyl(methyl)amino]pyrimidin-5-yl]diazenyl]-1-(1H-pyrazol-5-yl)pyrazole-4-carbonitrile

calcium;1-(1H-benzimidazol-2-yl)-3-[[4-ethylsulfanyl-6-(3-methoxypropylamino)-2-(pyridin-3-ylamino)pyrimidin-5-yl]diazenyl]-5-isocyanopyrazole-4-carbonitrile;N-[2-[N-(1,3-benzothiazol-2-yl)-2,4-dimethylanilino]-5-[[4-cyano-5-methyl-1-(1,3-thiazol-2-yl)pyrazol-3-yl]diazenyl]-6-(methanesulfonamido)pyrimidin-4-yl]prop-2-enamide;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-methylamino]acetate;3-[[4-(butan-2-ylamino)-6-(methoxymethyl)-2-(pyrazin-2-ylamino)pyrimidin-5-yl]diazenyl]-1-(1H-imidazol-2-yl)pyrazole-4-carbonitrile;5-ethoxy-1-(1H-imidazol-5-yl)-3-[[4-(1-methoxypropan-2-ylamino)-6-(methylamino)-2-(2,4,6-trimethylanilino)pyrimidin-5-yl]diazenyl]pyrazole-4-carbonitrile;5-ethyl-3-[[4-ethylsulfanyl-2-(1-methoxypropan-2-ylamino)-6-(1H-pyrazol-5-ylamino)pyrimidin-5-yl]diazenyl]-1-(1H-pyrazol-4-yl)pyrazole-4-carbonitrile;3-[[4-methoxy-2-[1-methoxypropan-2-yl(methyl)amino]-6-[3-methoxypropyl(methyl)amino]pyrimidin-5-yl]diazenyl]-1-(1H-pyrazol-5-yl)pyrazole-4-carbonitrile (PubChem CID 159996118) has the molecular formula C185H207CaN86O17S7+ and a molecular weight of 4171.82 g/mol. Its IUPAC name is calcium;1-(1H-benzimidazol-2-yl)-3-[[4-ethylsulfanyl-6-(3-methoxypropylamino)-2-(pyridin-3-ylamino)pyrimidin-5-yl]diazenyl]-5-isocyanopyrazole-4-carbonitrile;N-[2-[N-(1,3-benzothiazol-2-yl)-2,4-dimethylanilino]-5-[[4-cyano-5-methyl-1-(1,3-thiazol-2-yl)pyrazol-3-yl]diazenyl]-6-(methanesulfonamido)pyrimidin-4-yl]prop-2-enamide;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-methylamino]acetate;3-[[4-(butan-2-ylamino)-6-(methoxymethyl)-2-(pyrazin-2-ylamino)pyrimidin-5-yl]diazenyl]-1-(1H-imidazol-2-yl)pyrazole-4-carbonitrile;5-ethoxy-1-(1H-imidazol-5-yl)-3-[[4-(1-methoxypropan-2-ylamino)-6-(methylamino)-2-(2,4,6-trimethylanilino)pyrimidin-5-yl]diazenyl]pyrazole-4-carbonitrile;5-ethyl-3-[[4-ethylsulfanyl-2-(1-methoxypropan-2-ylamino)-6-(1H-pyrazol-5-ylamino)pyrimidin-5-yl]diazenyl]-1-(1H-pyrazol-4-yl)pyrazole-4-carbonitrile;3-[[4-methoxy-2-[1-methoxypropan-2-yl(methyl)amino]-6-[3-methoxypropyl(methyl)amino]pyrimidin-5-yl]diazenyl]-1-(1H-pyrazol-5-yl)pyrazole-4-carbonitrile.

Molecular Properties

Compound Namecalcium;1-(1H-benzimidazol-2-yl)-3-[[4-ethylsulfanyl-6-(3-methoxypropylamino)-2-(pyridin-3-ylamino)pyrimidin-5-yl]diazenyl]-5-isocyanopyrazole-4-carbonitrile;N-[2-[N-(1,3-benzothiazol-2-yl)-2,4-dimethylanilino]-5-[[4-cyano-5-methyl-1-(1,3-thiazol-2-yl)pyrazol-3-yl]diazenyl]-6-(methanesulfonamido)pyrimidin-4-yl]prop-2-enamide;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-methylamino]acetate;3-[[4-(butan-2-ylamino)-6-(methoxymethyl)-2-(pyrazin-2-ylamino)pyrimidin-5-yl]diazenyl]-1-(1H-imidazol-2-yl)pyrazole-4-carbonitrile;5-ethoxy-1-(1H-imidazol-5-yl)-3-[[4-(1-methoxypropan-2-ylamino)-6-(methylamino)-2-(2,4,6-trimethylanilino)pyrimidin-5-yl]diazenyl]pyrazole-4-carbonitrile;5-ethyl-3-[[4-ethylsulfanyl-2-(1-methoxypropan-2-ylamino)-6-(1H-pyrazol-5-ylamino)pyrimidin-5-yl]diazenyl]-1-(1H-pyrazol-4-yl)pyrazole-4-carbonitrile;3-[[4-methoxy-2-[1-methoxypropan-2-yl(methyl)amino]-6-[3-methoxypropyl(methyl)amino]pyrimidin-5-yl]diazenyl]-1-(1H-pyrazol-5-yl)pyrazole-4-carbonitrile
PubChem CID159996118
Molecular FormulaC185H207CaN86O17S7+
Molecular Weight4171.82 g/mol
Exact Mass4168.56
IUPAC Namecalcium;1-(1H-benzimidazol-2-yl)-3-[[4-ethylsulfanyl-6-(3-methoxypropylamino)-2-(pyridin-3-ylamino)pyrimidin-5-yl]diazenyl]-5-isocyanopyrazole-4-carbonitrile;N-[2-[N-(1,3-benzothiazol-2-yl)-2,4-dimethylanilino]-5-[[4-cyano-5-methyl-1-(1,3-thiazol-2-yl)pyrazol-3-yl]diazenyl]-6-(methanesulfonamido)pyrimidin-4-yl]prop-2-enamide;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-methylamino]acetate;3-[[4-(butan-2-ylamino)-6-(methoxymethyl)-2-(pyrazin-2-ylamino)pyrimidin-5-yl]diazenyl]-1-(1H-imidazol-2-yl)pyrazole-4-carbonitrile;5-ethoxy-1-(1H-imidazol-5-yl)-3-[[4-(1-methoxypropan-2-ylamino)-6-(methylamino)-2-(2,4,6-trimethylanilino)pyrimidin-5-yl]diazenyl]pyrazole-4-carbonitrile;5-ethyl-3-[[4-ethylsulfanyl-2-(1-methoxypropan-2-ylamino)-6-(1H-pyrazol-5-ylamino)pyrimidin-5-yl]diazenyl]-1-(1H-pyrazol-4-yl)pyrazole-4-carbonitrile;3-[[4-methoxy-2-[1-methoxypropan-2-yl(methyl)amino]-6-[3-methoxypropyl(methyl)amino]pyrimidin-5-yl]diazenyl]-1-(1H-pyrazol-5-yl)pyrazole-4-carbonitrile
SMILESC=CC(=O)Nc1nc(N(c2nc3ccccc3s2)c2ccc(C)cc2C)nc(NS(C)(=O)=O)c1/N=N/c1nn(-c2nccs2)c(C)c1C#N.CCC(C)Nc1nc(Nc2cnccn2)nc(COC)c1/N=N/c1nn(-c2ncc[nH]2)cc1C#N.CCOc1c(C#N)c(/N=N/c2c(NC)nc(Nc3c(C)cc(C)cc3C)nc2NC(C)COC)nn1-c1cnc[nH]1.CCSc1nc(NC(C)COC)nc(Nc2ccn[nH]2)c1/N=N/c1nn(-c2cn[nH]c2)c(CC)c1C#N.COCCCN(C)c1nc(N(C)C(C)COC)nc(OC)c1/N=N/c1nn(-c2ccn[nH]2)cc1C#N.COCCCNc1nc(Nc2c(C)cc(C)cc2C)nc(NCCCOC)c1/N=N/c1nn(-c2nc3cc(S(=O)(=O)N(C)CC(=O)[O-])ccc3s2)cc1C#N.[C-]#[N+]c1c(C#N)c(/N=N/c2c(NCCCOC)nc(Nc3cccnc3)nc2SCC)nn1-c1nc2ccccc2[nH]1.[Ca+2]
InChIInChI=1S/C35H42N12O6S2.C31H26N12O3S3.C27H25N13OS.C27H34N12O2.C22H27N13OS.C22H31N11O3.C21H23N13O.Ca/c1-21-15-22(2)29(23(3)16-21)40-34-41-32(37-11-7-13-52-5)30(33(42-34)38-12-8-14-53-6)43-44-31-24(18-36)19-47(45-31)35-39-26-17-25(9-10-27(26)54-35)55(50,51)46(4)20-28(48)49;1-6-24(44)35-27-25(38-39-26-20(16-32)19(4)43(40-26)30-33-13-14-47-30)28(41-49(5,45)46)37-29(36-27)42(22-12-11-17(2)15-18(22)3)31-34-21-9-7-8-10-23(21)48-31;1-4-42-25-21(23(31-13-8-14-41-3)35-26(36-25)32-17-9-7-12-30-16-17)37-38-22-18(15-28)24(29-2)40(39-22)27-33-19-10-5-6-11-20(19)34-27;1-8-41-26-19(11-28)23(38-39(26)20-12-30-14-31-20)37-36-22-24(29-6)34-27(35-25(22)32-18(5)13-40-7)33-21-16(3)9-15(2)10-17(21)4;1-5-16-15(9-23)19(34-35(16)14-10-25-26-11-14)33-32-18-20(28-17-7-8-24-31-17)29-22(27-13(3)12-36-4)30-21(18)37-6-2;1-15(14-35-5)32(3)22-25-20(31(2)10-7-11-34-4)18(21(26-22)36-6)28-29-19-16(12-23)13-33(30-19)17-8-9-24-27-17;1-4-13(2)27-19-17(15(12-35-3)28-20(30-19)29-16-10-23-5-6-24-16)31-32-18-14(9-22)11-34(33-18)21-25-7-8-26-21;/h9-10,15-17,19H,7-8,11-14,20H2,1-6H3,(H,48,49)(H3,37,38,40,41,42);6-15H,1H2,2-5H3,(H2,35,36,37,41,44);5-7,9-12,16H,4,8,13-14H2,1,3H3,(H,33,34)(H2,31,32,35,36);9-10,12,14,18H,8,13H2,1-7H3,(H,30,31)(H3,29,32,33,34,35);7-8,10-11,13H,5-6,12H2,1-4H3,(H,25,26)(H3,24,27,28,29,30,31);8-9,13,15H,7,10-11,14H2,1-6H3,(H,24,27);5-8,10-11,13H,4,12H2,1-3H3,(H,25,26)(H2,24,27,28,29,30);/q;;;;;;;+2/p-1/b44-43+;39-38+;38-37+;37-36+;33-32+;29-28+;32-31+;
InChIKeyNMNZKKIWXPVCLU-MSCAJKGASA-M
XLogP32.77
TPSA1297.71 Ų
H-Bond Donors20
H-Bond Acceptors98
Rotatable Bonds88
Heavy Atoms296
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004171.82
LogP ≤ 532.77
H-Bond Donors ≤ 520
H-Bond Acceptors ≤ 1098

Analyze calcium;1-(1H-benzimidazol-2-yl)-3-[[4-ethylsulfanyl-6-(3-methoxypropylamino)-2-(pyridin-3-ylamino)pyrimidin-5-yl]diazenyl]-5-isocyanopyrazole-4-carbonitrile;N-[2-[N-(1,3-benzothiazol-2-yl)-2,4-dimethylanilino]-5-[[4-cyano-5-methyl-1-(1,3-thiazol-2-yl)pyrazol-3-yl]diazenyl]-6-(methanesulfonamido)pyrimidin-4-yl]prop-2-enamide;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-methylamino]acetate;3-[[4-(butan-2-ylamino)-6-(methoxymethyl)-2-(pyrazin-2-ylamino)pyrimidin-5-yl]diazenyl]-1-(1H-imidazol-2-yl)pyrazole-4-carbonitrile;5-ethoxy-1-(1H-imidazol-5-yl)-3-[[4-(1-methoxypropan-2-ylamino)-6-(methylamino)-2-(2,4,6-trimethylanilino)pyrimidin-5-yl]diazenyl]pyrazole-4-carbonitrile;5-ethyl-3-[[4-ethylsulfanyl-2-(1-methoxypropan-2-ylamino)-6-(1H-pyrazol-5-ylamino)pyrimidin-5-yl]diazenyl]-1-(1H-pyrazol-4-yl)pyrazole-4-carbonitrile;3-[[4-methoxy-2-[1-methoxypropan-2-yl(methyl)amino]-6-[3-methoxypropyl(methyl)amino]pyrimidin-5-yl]diazenyl]-1-(1H-pyrazol-5-yl)pyrazole-4-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of calcium;1-(1H-benzimidazol-2-yl)-3-[[4-ethylsulfanyl-6-(3-methoxypropylamino)-2-(pyridin-3-ylamino)pyrimidin-5-yl]diazenyl]-5-isocyanopyrazole-4-carbonitrile;N-[2-[N-(1,3-benzothiazol-2-yl)-2,4-dimethylanilino]-5-[[4-cyano-5-methyl-1-(1,3-thiazol-2-yl)pyrazol-3-yl]diazenyl]-6-(methanesulfonamido)pyrimidin-4-yl]prop-2-enamide;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-methylamino]acetate;3-[[4-(butan-2-ylamino)-6-(methoxymethyl)-2-(pyrazin-2-ylamino)pyrimidin-5-yl]diazenyl]-1-(1H-imidazol-2-yl)pyrazole-4-carbonitrile;5-ethoxy-1-(1H-imidazol-5-yl)-3-[[4-(1-methoxypropan-2-ylamino)-6-(methylamino)-2-(2,4,6-trimethylanilino)pyrimidin-5-yl]diazenyl]pyrazole-4-carbonitrile;5-ethyl-3-[[4-ethylsulfanyl-2-(1-methoxypropan-2-ylamino)-6-(1H-pyrazol-5-ylamino)pyrimidin-5-yl]diazenyl]-1-(1H-pyrazol-4-yl)pyrazole-4-carbonitrile;3-[[4-methoxy-2-[1-methoxypropan-2-yl(methyl)amino]-6-[3-methoxypropyl(methyl)amino]pyrimidin-5-yl]diazenyl]-1-(1H-pyrazol-5-yl)pyrazole-4-carbonitrile?
The IUPAC name of calcium;1-(1H-benzimidazol-2-yl)-3-[[4-ethylsulfanyl-6-(3-methoxypropylamino)-2-(pyridin-3-ylamino)pyrimidin-5-yl]diazenyl]-5-isocyanopyrazole-4-carbonitrile;N-[2-[N-(1,3-benzothiazol-2-yl)-2,4-dimethylanilino]-5-[[4-cyano-5-methyl-1-(1,3-thiazol-2-yl)pyrazol-3-yl]diazenyl]-6-(methanesulfonamido)pyrimidin-4-yl]prop-2-enamide;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-methylamino]acetate;3-[[4-(butan-2-ylamino)-6-(methoxymethyl)-2-(pyrazin-2-ylamino)pyrimidin-5-yl]diazenyl]-1-(1H-imidazol-2-yl)pyrazole-4-carbonitrile;5-ethoxy-1-(1H-imidazol-5-yl)-3-[[4-(1-methoxypropan-2-ylamino)-6-(methylamino)-2-(2,4,6-trimethylanilino)pyrimidin-5-yl]diazenyl]pyrazole-4-carbonitrile;5-ethyl-3-[[4-ethylsulfanyl-2-(1-methoxypropan-2-ylamino)-6-(1H-pyrazol-5-ylamino)pyrimidin-5-yl]diazenyl]-1-(1H-pyrazol-4-yl)pyrazole-4-carbonitrile;3-[[4-methoxy-2-[1-methoxypropan-2-yl(methyl)amino]-6-[3-methoxypropyl(methyl)amino]pyrimidin-5-yl]diazenyl]-1-(1H-pyrazol-5-yl)pyrazole-4-carbonitrile (CID 159996118) is calcium;1-(1H-benzimidazol-2-yl)-3-[[4-ethylsulfanyl-6-(3-methoxypropylamino)-2-(pyridin-3-ylamino)pyrimidin-5-yl]diazenyl]-5-isocyanopyrazole-4-carbonitrile;N-[2-[N-(1,3-benzothiazol-2-yl)-2,4-dimethylanilino]-5-[[4-cyano-5-methyl-1-(1,3-thiazol-2-yl)pyrazol-3-yl]diazenyl]-6-(methanesulfonamido)pyrimidin-4-yl]prop-2-enamide;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-methylamino]acetate;3-[[4-(butan-2-ylamino)-6-(methoxymethyl)-2-(pyrazin-2-ylamino)pyrimidin-5-yl]diazenyl]-1-(1H-imidazol-2-yl)pyrazole-4-carbonitrile;5-ethoxy-1-(1H-imidazol-5-yl)-3-[[4-(1-methoxypropan-2-ylamino)-6-(methylamino)-2-(2,4,6-trimethylanilino)pyrimidin-5-yl]diazenyl]pyrazole-4-carbonitrile;5-ethyl-3-[[4-ethylsulfanyl-2-(1-methoxypropan-2-ylamino)-6-(1H-pyrazol-5-ylamino)pyrimidin-5-yl]diazenyl]-1-(1H-pyrazol-4-yl)pyrazole-4-carbonitrile;3-[[4-methoxy-2-[1-methoxypropan-2-yl(methyl)amino]-6-[3-methoxypropyl(methyl)amino]pyrimidin-5-yl]diazenyl]-1-(1H-pyrazol-5-yl)pyrazole-4-carbonitrile.
What is the SMILES notation for calcium;1-(1H-benzimidazol-2-yl)-3-[[4-ethylsulfanyl-6-(3-methoxypropylamino)-2-(pyridin-3-ylamino)pyrimidin-5-yl]diazenyl]-5-isocyanopyrazole-4-carbonitrile;N-[2-[N-(1,3-benzothiazol-2-yl)-2,4-dimethylanilino]-5-[[4-cyano-5-methyl-1-(1,3-thiazol-2-yl)pyrazol-3-yl]diazenyl]-6-(methanesulfonamido)pyrimidin-4-yl]prop-2-enamide;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-methylamino]acetate;3-[[4-(butan-2-ylamino)-6-(methoxymethyl)-2-(pyrazin-2-ylamino)pyrimidin-5-yl]diazenyl]-1-(1H-imidazol-2-yl)pyrazole-4-carbonitrile;5-ethoxy-1-(1H-imidazol-5-yl)-3-[[4-(1-methoxypropan-2-ylamino)-6-(methylamino)-2-(2,4,6-trimethylanilino)pyrimidin-5-yl]diazenyl]pyrazole-4-carbonitrile;5-ethyl-3-[[4-ethylsulfanyl-2-(1-methoxypropan-2-ylamino)-6-(1H-pyrazol-5-ylamino)pyrimidin-5-yl]diazenyl]-1-(1H-pyrazol-4-yl)pyrazole-4-carbonitrile;3-[[4-methoxy-2-[1-methoxypropan-2-yl(methyl)amino]-6-[3-methoxypropyl(methyl)amino]pyrimidin-5-yl]diazenyl]-1-(1H-pyrazol-5-yl)pyrazole-4-carbonitrile?
The canonical SMILES for calcium;1-(1H-benzimidazol-2-yl)-3-[[4-ethylsulfanyl-6-(3-methoxypropylamino)-2-(pyridin-3-ylamino)pyrimidin-5-yl]diazenyl]-5-isocyanopyrazole-4-carbonitrile;N-[2-[N-(1,3-benzothiazol-2-yl)-2,4-dimethylanilino]-5-[[4-cyano-5-methyl-1-(1,3-thiazol-2-yl)pyrazol-3-yl]diazenyl]-6-(methanesulfonamido)pyrimidin-4-yl]prop-2-enamide;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-methylamino]acetate;3-[[4-(butan-2-ylamino)-6-(methoxymethyl)-2-(pyrazin-2-ylamino)pyrimidin-5-yl]diazenyl]-1-(1H-imidazol-2-yl)pyrazole-4-carbonitrile;5-ethoxy-1-(1H-imidazol-5-yl)-3-[[4-(1-methoxypropan-2-ylamino)-6-(methylamino)-2-(2,4,6-trimethylanilino)pyrimidin-5-yl]diazenyl]pyrazole-4-carbonitrile;5-ethyl-3-[[4-ethylsulfanyl-2-(1-methoxypropan-2-ylamino)-6-(1H-pyrazol-5-ylamino)pyrimidin-5-yl]diazenyl]-1-(1H-pyrazol-4-yl)pyrazole-4-carbonitrile;3-[[4-methoxy-2-[1-methoxypropan-2-yl(methyl)amino]-6-[3-methoxypropyl(methyl)amino]pyrimidin-5-yl]diazenyl]-1-(1H-pyrazol-5-yl)pyrazole-4-carbonitrile is C=CC(=O)Nc1nc(N(c2nc3ccccc3s2)c2ccc(C)cc2C)nc(NS(C)(=O)=O)c1/N=N/c1nn(-c2nccs2)c(C)c1C#N.CCC(C)Nc1nc(Nc2cnccn2)nc(COC)c1/N=N/c1nn(-c2ncc[nH]2)cc1C#N.CCOc1c(C#N)c(/N=N/c2c(NC)nc(Nc3c(C)cc(C)cc3C)nc2NC(C)COC)nn1-c1cnc[nH]1.CCSc1nc(NC(C)COC)nc(Nc2ccn[nH]2)c1/N=N/c1nn(-c2cn[nH]c2)c(CC)c1C#N.COCCCN(C)c1nc(N(C)C(C)COC)nc(OC)c1/N=N/c1nn(-c2ccn[nH]2)cc1C#N.COCCCNc1nc(Nc2c(C)cc(C)cc2C)nc(NCCCOC)c1/N=N/c1nn(-c2nc3cc(S(=O)(=O)N(C)CC(=O)[O-])ccc3s2)cc1C#N.[C-]#[N+]c1c(C#N)c(/N=N/c2c(NCCCOC)nc(Nc3cccnc3)nc2SCC)nn1-c1nc2ccccc2[nH]1.[Ca+2].
What is the InChIKey of calcium;1-(1H-benzimidazol-2-yl)-3-[[4-ethylsulfanyl-6-(3-methoxypropylamino)-2-(pyridin-3-ylamino)pyrimidin-5-yl]diazenyl]-5-isocyanopyrazole-4-carbonitrile;N-[2-[N-(1,3-benzothiazol-2-yl)-2,4-dimethylanilino]-5-[[4-cyano-5-methyl-1-(1,3-thiazol-2-yl)pyrazol-3-yl]diazenyl]-6-(methanesulfonamido)pyrimidin-4-yl]prop-2-enamide;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-methylamino]acetate;3-[[4-(butan-2-ylamino)-6-(methoxymethyl)-2-(pyrazin-2-ylamino)pyrimidin-5-yl]diazenyl]-1-(1H-imidazol-2-yl)pyrazole-4-carbonitrile;5-ethoxy-1-(1H-imidazol-5-yl)-3-[[4-(1-methoxypropan-2-ylamino)-6-(methylamino)-2-(2,4,6-trimethylanilino)pyrimidin-5-yl]diazenyl]pyrazole-4-carbonitrile;5-ethyl-3-[[4-ethylsulfanyl-2-(1-methoxypropan-2-ylamino)-6-(1H-pyrazol-5-ylamino)pyrimidin-5-yl]diazenyl]-1-(1H-pyrazol-4-yl)pyrazole-4-carbonitrile;3-[[4-methoxy-2-[1-methoxypropan-2-yl(methyl)amino]-6-[3-methoxypropyl(methyl)amino]pyrimidin-5-yl]diazenyl]-1-(1H-pyrazol-5-yl)pyrazole-4-carbonitrile?
The InChIKey is NMNZKKIWXPVCLU-MSCAJKGASA-M. The full InChI is InChI=1S/C35H42N12O6S2.C31H26N12O3S3.C27H25N13OS.C27H34N12O2.C22H27N13OS.C22H31N11O3.C21H23N13O.Ca/c1-21-15-22(2)29(23(3)16-21)40-34-41-32(37-11-7-13-52-5)30(33(42-34)38-12-8-14-53-6)43-44-31-24(18-36)19-47(45-31)35-39-26-17-25(9-10-27(26)54-35)55(50,51)46(4)20-28(48)49;1-6-24(44)35-27-25(38-39-26-20(16-32)19(4)43(40-26)30-33-13-14-47-30)28(41-49(5,45)46)37-29(36-27)42(22-12-11-17(2)15-18(22)3)31-34-21-9-7-8-10-23(21)48-31;1-4-42-25-21(23(31-13-8-14-41-3)35-26(36-25)32-17-9-7-12-30-16-17)37-38-22-18(15-28)24(29-2)40(39-22)27-33-19-10-5-6-11-20(19)34-27;1-8-41-26-19(11-28)23(38-39(26)20-12-30-14-31-20)37-36-22-24(29-6)34-27(35-25(22)32-18(5)13-40-7)33-21-16(3)9-15(2)10-17(21)4;1-5-16-15(9-23)19(34-35(16)14-10-25-26-11-14)33-32-18-20(28-17-7-8-24-31-17)29-22(27-13(3)12-36-4)30-21(18)37-6-2;1-15(14-35-5)32(3)22-25-20(31(2)10-7-11-34-4)18(21(26-22)36-6)28-29-19-16(12-23)13-33(30-19)17-8-9-24-27-17;1-4-13(2)27-19-17(15(12-35-3)28-20(30-19)29-16-10-23-5-6-24-16)31-32-18-14(9-22)11-34(33-18)21-25-7-8-26-21;/h9-10,15-17,19H,7-8,11-14,20H2,1-6H3,(H,48,49)(H3,37,38,40,41,42);6-15H,1H2,2-5H3,(H2,35,36,37,41,44);5-7,9-12,16H,4,8,13-14H2,1,3H3,(H,33,34)(H2,31,32,35,36);9-10,12,14,18H,8,13H2,1-7H3,(H,30,31)(H3,29,32,33,34,35);7-8,10-11,13H,5-6,12H2,1-4H3,(H,25,26)(H3,24,27,28,29,30,31);8-9,13,15H,7,10-11,14H2,1-6H3,(H,24,27);5-8,10-11,13H,4,12H2,1-3H3,(H,25,26)(H2,24,27,28,29,30);/q;;;;;;;+2/p-1/b44-43+;39-38+;38-37+;37-36+;33-32+;29-28+;32-31+;.
What are the key properties of calcium;1-(1H-benzimidazol-2-yl)-3-[[4-ethylsulfanyl-6-(3-methoxypropylamino)-2-(pyridin-3-ylamino)pyrimidin-5-yl]diazenyl]-5-isocyanopyrazole-4-carbonitrile;N-[2-[N-(1,3-benzothiazol-2-yl)-2,4-dimethylanilino]-5-[[4-cyano-5-methyl-1-(1,3-thiazol-2-yl)pyrazol-3-yl]diazenyl]-6-(methanesulfonamido)pyrimidin-4-yl]prop-2-enamide;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-methylamino]acetate;3-[[4-(butan-2-ylamino)-6-(methoxymethyl)-2-(pyrazin-2-ylamino)pyrimidin-5-yl]diazenyl]-1-(1H-imidazol-2-yl)pyrazole-4-carbonitrile;5-ethoxy-1-(1H-imidazol-5-yl)-3-[[4-(1-methoxypropan-2-ylamino)-6-(methylamino)-2-(2,4,6-trimethylanilino)pyrimidin-5-yl]diazenyl]pyrazole-4-carbonitrile;5-ethyl-3-[[4-ethylsulfanyl-2-(1-methoxypropan-2-ylamino)-6-(1H-pyrazol-5-ylamino)pyrimidin-5-yl]diazenyl]-1-(1H-pyrazol-4-yl)pyrazole-4-carbonitrile;3-[[4-methoxy-2-[1-methoxypropan-2-yl(methyl)amino]-6-[3-methoxypropyl(methyl)amino]pyrimidin-5-yl]diazenyl]-1-(1H-pyrazol-5-yl)pyrazole-4-carbonitrile?
calcium;1-(1H-benzimidazol-2-yl)-3-[[4-ethylsulfanyl-6-(3-methoxypropylamino)-2-(pyridin-3-ylamino)pyrimidin-5-yl]diazenyl]-5-isocyanopyrazole-4-carbonitrile;N-[2-[N-(1,3-benzothiazol-2-yl)-2,4-dimethylanilino]-5-[[4-cyano-5-methyl-1-(1,3-thiazol-2-yl)pyrazol-3-yl]diazenyl]-6-(methanesulfonamido)pyrimidin-4-yl]prop-2-enamide;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-methylamino]acetate;3-[[4-(butan-2-ylamino)-6-(methoxymethyl)-2-(pyrazin-2-ylamino)pyrimidin-5-yl]diazenyl]-1-(1H-imidazol-2-yl)pyrazole-4-carbonitrile;5-ethoxy-1-(1H-imidazol-5-yl)-3-[[4-(1-methoxypropan-2-ylamino)-6-(methylamino)-2-(2,4,6-trimethylanilino)pyrimidin-5-yl]diazenyl]pyrazole-4-carbonitrile;5-ethyl-3-[[4-ethylsulfanyl-2-(1-methoxypropan-2-ylamino)-6-(1H-pyrazol-5-ylamino)pyrimidin-5-yl]diazenyl]-1-(1H-pyrazol-4-yl)pyrazole-4-carbonitrile;3-[[4-methoxy-2-[1-methoxypropan-2-yl(methyl)amino]-6-[3-methoxypropyl(methyl)amino]pyrimidin-5-yl]diazenyl]-1-(1H-pyrazol-5-yl)pyrazole-4-carbonitrile has a molecular weight of 4171.82 g/mol, XLogP of 32.77, 88 rotatable bonds, 20 hydrogen bond donors, and 98 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;1-(1H-benzimidazol-2-yl)-3-[[4-ethylsulfanyl-6-(3-methoxypropylamino)-2-(pyridin-3-ylamino)pyrimidin-5-yl]diazenyl]-5-isocyanopyrazole-4-carbonitrile;N-[2-[N-(1,3-benzothiazol-2-yl)-2,4-dimethylanilino]-5-[[4-cyano-5-methyl-1-(1,3-thiazol-2-yl)pyrazol-3-yl]diazenyl]-6-(methanesulfonamido)pyrimidin-4-yl]prop-2-enamide;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-methylamino]acetate;3-[[4-(butan-2-ylamino)-6-(methoxymethyl)-2-(pyrazin-2-ylamino)pyrimidin-5-yl]diazenyl]-1-(1H-imidazol-2-yl)pyrazole-4-carbonitrile;5-ethoxy-1-(1H-imidazol-5-yl)-3-[[4-(1-methoxypropan-2-ylamino)-6-(methylamino)-2-(2,4,6-trimethylanilino)pyrimidin-5-yl]diazenyl]pyrazole-4-carbonitrile;5-ethyl-3-[[4-ethylsulfanyl-2-(1-methoxypropan-2-ylamino)-6-(1H-pyrazol-5-ylamino)pyrimidin-5-yl]diazenyl]-1-(1H-pyrazol-4-yl)pyrazole-4-carbonitrile;3-[[4-methoxy-2-[1-methoxypropan-2-yl(methyl)amino]-6-[3-methoxypropyl(methyl)amino]pyrimidin-5-yl]diazenyl]-1-(1H-pyrazol-5-yl)pyrazole-4-carbonitrile is sourced from PubChem (CID 159996118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).