About 2-[[2-(1-but-2-ynoylpiperidin-4-yl)sulfanyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile;2-[[2-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]sulfanyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile;2-[[2-[4-(3-methylbut-2-enoyl)phenyl]sulfanyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile;2-[[6-(4-methylpiperazin-1-yl)-2-[4-(2-oxobut-3-enyl)phenyl]sulfanylpyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile;2-[[6-(4-methylpiperazin-1-yl)-2-(4-oxohex-5-enylsulfanyl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile;2-[[6-(4-methylpiperazin-1-yl)-2-(1-prop-2-enoylpiperidin-4-yl)sulfanylpyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile
2-[[2-(1-but-2-ynoylpiperidin-4-yl)sulfanyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile;2-[[2-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]sulfanyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile;2-[[2-[4-(3-methylbut-2-enoyl)phenyl]sulfanyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile;2-[[6-(4-methylpiperazin-1-yl)-2-[4-(2-oxobut-3-enyl)phenyl]sulfanylpyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile;2-[[6-(4-methylpiperazin-1-yl)-2-(4-oxohex-5-enylsulfanyl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile;2-[[6-(4-methylpiperazin-1-yl)-2-(1-prop-2-enoylpiperidin-4-yl)sulfanylpyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile (PubChem CID 160533847) has the molecular formula C133H156N46O6S12
and a molecular weight of 2879.83 g/mol. Its IUPAC name is 2-[[2-(1-but-2-ynoylpiperidin-4-yl)sulfanyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile;2-[[2-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]sulfanyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile;2-[[2-[4-(3-methylbut-2-enoyl)phenyl]sulfanyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile;2-[[6-(4-methylpiperazin-1-yl)-2-[4-(2-oxobut-3-enyl)phenyl]sulfanylpyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile;2-[[6-(4-methylpiperazin-1-yl)-2-(4-oxohex-5-enylsulfanyl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile;2-[[6-(4-methylpiperazin-1-yl)-2-(1-prop-2-enoylpiperidin-4-yl)sulfanylpyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile.
Frequently Asked Questions
What is the IUPAC name of 2-[[2-(1-but-2-ynoylpiperidin-4-yl)sulfanyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile;2-[[2-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]sulfanyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile;2-[[2-[4-(3-methylbut-2-enoyl)phenyl]sulfanyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile;2-[[6-(4-methylpiperazin-1-yl)-2-[4-(2-oxobut-3-enyl)phenyl]sulfanylpyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile;2-[[6-(4-methylpiperazin-1-yl)-2-(4-oxohex-5-enylsulfanyl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile;2-[[6-(4-methylpiperazin-1-yl)-2-(1-prop-2-enoylpiperidin-4-yl)sulfanylpyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile?
The IUPAC name of 2-[[2-(1-but-2-ynoylpiperidin-4-yl)sulfanyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile;2-[[2-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]sulfanyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile;2-[[2-[4-(3-methylbut-2-enoyl)phenyl]sulfanyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile;2-[[6-(4-methylpiperazin-1-yl)-2-[4-(2-oxobut-3-enyl)phenyl]sulfanylpyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile;2-[[6-(4-methylpiperazin-1-yl)-2-(4-oxohex-5-enylsulfanyl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile;2-[[6-(4-methylpiperazin-1-yl)-2-(1-prop-2-enoylpiperidin-4-yl)sulfanylpyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile (CID 160533847) is 2-[[2-(1-but-2-ynoylpiperidin-4-yl)sulfanyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile;2-[[2-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]sulfanyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile;2-[[2-[4-(3-methylbut-2-enoyl)phenyl]sulfanyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile;2-[[6-(4-methylpiperazin-1-yl)-2-[4-(2-oxobut-3-enyl)phenyl]sulfanylpyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile;2-[[6-(4-methylpiperazin-1-yl)-2-(4-oxohex-5-enylsulfanyl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile;2-[[6-(4-methylpiperazin-1-yl)-2-(1-prop-2-enoylpiperidin-4-yl)sulfanylpyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile.
What is the SMILES notation for 2-[[2-(1-but-2-ynoylpiperidin-4-yl)sulfanyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile;2-[[2-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]sulfanyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile;2-[[2-[4-(3-methylbut-2-enoyl)phenyl]sulfanyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile;2-[[6-(4-methylpiperazin-1-yl)-2-[4-(2-oxobut-3-enyl)phenyl]sulfanylpyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile;2-[[6-(4-methylpiperazin-1-yl)-2-(4-oxohex-5-enylsulfanyl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile;2-[[6-(4-methylpiperazin-1-yl)-2-(1-prop-2-enoylpiperidin-4-yl)sulfanylpyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile?
The canonical SMILES for 2-[[2-(1-but-2-ynoylpiperidin-4-yl)sulfanyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile;2-[[2-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]sulfanyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile;2-[[2-[4-(3-methylbut-2-enoyl)phenyl]sulfanyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile;2-[[6-(4-methylpiperazin-1-yl)-2-[4-(2-oxobut-3-enyl)phenyl]sulfanylpyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile;2-[[6-(4-methylpiperazin-1-yl)-2-(4-oxohex-5-enylsulfanyl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile;2-[[6-(4-methylpiperazin-1-yl)-2-(1-prop-2-enoylpiperidin-4-yl)sulfanylpyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile is C=CC(=O)CCCSc1nc(Nc2ncc(C#N)s2)cc(N2CCN(C)CC2)n1.C=CC(=O)Cc1ccc(Sc2nc(Nc3ncc(C#N)s3)cc(N3CCN(C)CC3)n2)cc1.C=CC(=O)N1CCC(Sc2nc(Nc3ncc(C#N)s3)cc(N3CCN(C)CC3)n2)CC1.CC#CC(=O)N1CCC(Sc2nc(Nc3ncc(C#N)s3)cc(N3CCN(C)CC3)n2)CC1.CC(C)=CC(=O)c1ccc(Sc2nc(Nc3ncc(C#N)s3)cc(N3CCN(C)CC3)n2)cc1.CN(C)C/C=C/C(=O)N1CCC(Sc2nc(Nc3ncc(C#N)s3)cc(N3CCN(C)CC3)n2)CC1.
What is the InChIKey of 2-[[2-(1-but-2-ynoylpiperidin-4-yl)sulfanyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile;2-[[2-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]sulfanyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile;2-[[2-[4-(3-methylbut-2-enoyl)phenyl]sulfanyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile;2-[[6-(4-methylpiperazin-1-yl)-2-[4-(2-oxobut-3-enyl)phenyl]sulfanylpyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile;2-[[6-(4-methylpiperazin-1-yl)-2-(4-oxohex-5-enylsulfanyl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile;2-[[6-(4-methylpiperazin-1-yl)-2-(1-prop-2-enoylpiperidin-4-yl)sulfanylpyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile?
The InChIKey is QVWZZAGSLNGEPC-FNMVVZLKSA-N. The full InChI is InChI=1S/C24H33N9OS2.C24H25N7OS2.C23H23N7OS2.C22H26N8OS2.C21H26N8OS2.C19H23N7OS2/c1-30(2)8-4-5-22(34)33-9-6-18(7-10-33)35-24-28-20(27-23-26-17-19(16-25)36-23)15-21(29-24)32-13-11-31(3)12-14-32;1-16(2)12-20(32)17-4-6-18(7-5-17)33-24-28-21(27-23-26-15-19(14-25)34-23)13-22(29-24)31-10-8-30(3)9-11-31;1-3-17(31)12-16-4-6-18(7-5-16)32-23-27-20(26-22-25-15-19(14-24)33-22)13-21(28-23)30-10-8-29(2)9-11-30;1-3-4-20(31)30-7-5-16(6-8-30)32-22-26-18(25-21-24-15-17(14-23)33-21)13-19(27-22)29-11-9-28(2)10-12-29;1-3-19(30)29-6-4-15(5-7-29)31-21-25-17(24-20-23-14-16(13-22)32-20)12-18(26-21)28-10-8-27(2)9-11-28;1-3-14(27)5-4-10-28-19-23-16(22-18-21-13-15(12-20)29-18)11-17(24-19)26-8-6-25(2)7-9-26/h4-5,15,17-18H,6-14H2,1-3H3,(H,26,27,28,29);4-7,12-13,15H,8-11H2,1-3H3,(H,26,27,28,29);3-7,13,15H,1,8-12H2,2H3,(H,25,26,27,28);13,15-16H,5-12H2,1-2H3,(H,24,25,26,27);3,12,14-15H,1,4-11H2,2H3,(H,23,24,25,26);3,11,13H,1,4-10H2,2H3,(H,21,22,23,24)/b5-4+;;;;;.
What are the key properties of 2-[[2-(1-but-2-ynoylpiperidin-4-yl)sulfanyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile;2-[[2-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]sulfanyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile;2-[[2-[4-(3-methylbut-2-enoyl)phenyl]sulfanyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile;2-[[6-(4-methylpiperazin-1-yl)-2-[4-(2-oxobut-3-enyl)phenyl]sulfanylpyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile;2-[[6-(4-methylpiperazin-1-yl)-2-(4-oxohex-5-enylsulfanyl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile;2-[[6-(4-methylpiperazin-1-yl)-2-(1-prop-2-enoylpiperidin-4-yl)sulfanylpyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile?
2-[[2-(1-but-2-ynoylpiperidin-4-yl)sulfanyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile;2-[[2-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]sulfanyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile;2-[[2-[4-(3-methylbut-2-enoyl)phenyl]sulfanyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile;2-[[6-(4-methylpiperazin-1-yl)-2-[4-(2-oxobut-3-enyl)phenyl]sulfanylpyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile;2-[[6-(4-methylpiperazin-1-yl)-2-(4-oxohex-5-enylsulfanyl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile;2-[[6-(4-methylpiperazin-1-yl)-2-(1-prop-2-enoylpiperidin-4-yl)sulfanylpyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile has a molecular weight of 2879.83 g/mol, XLogP of 18.75, 43 rotatable bonds, 6 hydrogen bond donors, and 61 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(1-but-2-ynoylpiperidin-4-yl)sulfanyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile;2-[[2-[1-[(E)-4-(dimethylamino)but-2-enoyl]piperidin-4-yl]sulfanyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile;2-[[2-[4-(3-methylbut-2-enoyl)phenyl]sulfanyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile;2-[[6-(4-methylpiperazin-1-yl)-2-[4-(2-oxobut-3-enyl)phenyl]sulfanylpyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile;2-[[6-(4-methylpiperazin-1-yl)-2-(4-oxohex-5-enylsulfanyl)pyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile;2-[[6-(4-methylpiperazin-1-yl)-2-(1-prop-2-enoylpiperidin-4-yl)sulfanylpyrimidin-4-yl]amino]-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 160533847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).